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A1M
A1M
表記:phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methyl]borinic acid
組成式:C8 H11 B N5 O7 P S
SMILES:OB(CN[S](=O)(=O)c1ccc(cc1)c2[nH]nnn2)O[P](O)(O)=O
InChi:InChI=1S/C8H11BN5O7PS/c15-9(21-22(16,17)18)5-10-23(19,20)7-3-1-6(2-4-7)8-11-13-14-12-8/h1-4,10,15H,5H2,(H2,16,17,18)(H,11,12,13,14)
定義日:2017-07-05
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methyl]borinic acid
A7C
A7C
表記:3-[1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl]-1-[5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C18 H20 Br N8 O7 P
SMILES:C5(n4c1ncnc(c1c(c2nnn(c2)c3ccc(cc3)Br)n4)N)OC(C(C5O)O)COP(O)(O)O
InChi:InChI=1S/C18H20BrN8O7P/c19-8-1-3-9(4-2-8)26-5-10(23-25-26)13-12-16(20)21-7-22-17(12)27(24-13)18-15(29)14(28)11(34-18)6-33-35(30,31)32/h1-5,7,11,14-15,18,28-32,35H,6H2,(H2,20,21,22)/t11-,14-,15-,18-/m1/s1
定義日:2017-11-01
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:3-[1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl]-1-[5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
B7V
B7V
表記:3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide
組成式:C17 H18 Cl N5 O3
SMILES:C(c2cn(C1C(CCOC1)C#N)nc2Nc3cc(OC)c(cc3)Cl)(N)=O
InChi:InChI=1S/C17H18ClN5O3/c1-25-15-6-11(2-3-13(15)18)21-17-12(16(20)24)8-23(22-17)14-9-26-5-4-10(14)7-19/h2-3,6,8,10,14H,4-5,9H2,1H3,(H2,20,24)(H,21,22)/t10-,14+/m1/s1
定義日:2017-08-04
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide
BBJ
BBJ
表記:N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide
組成式:C11 H13 Br F N7 O4 S
SMILES:c1c(cc(Br)c(c1)F)NC(=N/O)c2nonc2NCCNS(N)(=O)=O
InChi:InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)
定義日:2017-08-07
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide
6DL
6DL
表記:5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one
組成式:C14 H9 Br F N3 O3
SMILES:Oc1cc(O)c(cc1Br)C2=NNC(=O)N2c3ccccc3F
InChi:InChI=1S/C14H9BrFN3O3/c15-8-5-7(11(20)6-12(8)21)13-17-18-14(22)19(13)10-4-2-1-3-9(10)16/h1-6,20-21H,(H,18,22)
定義日:2016-03-30
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:3-[5-bromanyl-2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazol-5-one
6FF
6FF
表記:5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide
組成式:C18 H19 F N4 O5 S
SMILES:c3(O)cc(c(C1=NNC(N1c2ccccc2F)=O)cc3S(=O)(=O)N(C)CCC)O
InChi:InChI=1S/C18H19FN4O5S/c1-3-8-22(2)29(27,28)16-9-11(14(24)10-15(16)25)17-20-21-18(26)23(17)13-7-5-4-6-12(13)19/h4-7,9-10,24-25H,3,8H2,1-2H3,(H,21,26)
定義日:2016-03-30
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide
6FJ
6FJ
表記:5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide
組成式:C21 H17 F N4 O5
SMILES:c1cccc(c1N4C(c3c(cc(O)c(C(=O)N(Cc2ccco2)C)c3)O)=NNC4=O)F
InChi:InChI=1S/C21H17FN4O5/c1-25(11-12-5-4-8-31-12)20(29)14-9-13(17(27)10-18(14)28)19-23-24-21(30)26(19)16-7-3-2-6-15(16)22/h2-10,27-28H,11H2,1H3,(H,24,30)
定義日:2016-03-30
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide
6G7
6G7
表記:5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
組成式:C14 H10 F N3 O3
SMILES:c3(cc(O)c(C=1N(C(=O)NN=1)c2c(F)cccc2)cc3)O
InChi:InChI=1S/C14H10FN3O3/c15-10-3-1-2-4-11(10)18-13(16-17-14(18)21)9-6-5-8(19)7-12(9)20/h1-7,19-20H,(H,17,21)
定義日:2016-04-05
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
6GC
6GC
表記:N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
組成式:C20 H21 F N4 O4
SMILES:c1c(c(F)ccc1)N2C(=NNC2=O)c3c(cc(c(c3)C(N(C)CCCC)=O)O)O
InChi:InChI=1S/C20H21FN4O4/c1-3-4-9-24(2)19(28)13-10-12(16(26)11-17(13)27)18-22-23-20(29)25(18)15-8-6-5-7-14(15)21/h5-8,10-11,26-27H,3-4,9H2,1-2H3,(H,23,29)
定義日:2016-04-05
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
6GV
6GV
表記:5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-(propan-2-yl)benzene-1-sulfonamide
組成式:C18 H19 F N4 O5 S
SMILES:c3(O)cc(c(C1=NNC(N1c2ccccc2F)=O)cc3S(=O)(=O)N(C)C(C)C)O
InChi:InChI=1S/C18H19FN4O5S/c1-10(2)22(3)29(27,28)16-8-11(14(24)9-15(16)25)17-20-21-18(26)23(17)13-7-5-4-6-12(13)19/h4-10,24-25H,1-3H3,(H,21,26)
定義日:2016-04-07
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-(propan-2-yl)benzene-1-sulfonamide
6GW
6GW
表記:2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(thiophen-2-yl)methyl]benzamide
組成式:C22 H20 N4 O4 S
SMILES:c1c(c(C)ccc1)N2C(=NNC2=O)c3c(cc(c(c3)C(N(Cc4cccs4)C)=O)O)O
InChi:InChI=1S/C22H20N4O4S/c1-13-6-3-4-8-17(13)26-20(23-24-22(26)30)15-10-16(19(28)11-18(15)27)21(29)25(2)12-14-7-5-9-31-14/h3-11,27-28H,12H2,1-2H3,(H,24,30)
定義日:2016-04-07
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(thiophen-2-yl)methyl]benzamide
C4J
C4J
表記:(5S)-5-{3-[(3S)-3-amino-3-carboxypropyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl}-2,5-anhydro-1-O-phosphono-L-arabinitol
組成式:C14 H22 N3 O11 P
SMILES:C=1N(C(=O)N(CCC(N)C(O)=O)C(C=1C2C(C(C(O2)COP(=O)(O)O)O)O)=O)C
InChi:InChI=1S/C14H22N3O11P/c1-16-4-6(12(20)17(14(16)23)3-2-7(15)13(21)22)11-10(19)9(18)8(28-11)5-27-29(24,25)26/h4,7-11,18-19H,2-3,5,15H2,1H3,(H,21,22)(H2,24,25,26)/t7-,8-,9+,10+,11-/m0/s1
定義日:2017-09-13
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:(5S)-5-{3-[(3S)-3-amino-3-carboxypropyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl}-2,5-anhydro-1-O-phosphono-L-arabinitol
QQZ
QQZ
表記:phosphonooxy-[[[6-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]sulfonylamino]methyl]borinic acid
組成式:C7 H10 B N6 O7 P S
SMILES:OB(CN[S](=O)(=O)c1ccc(nc1)c2[nH]nnn2)O[P](O)(O)=O
InChi:InChI=1S/C7H10BN6O7PS/c15-8(21-22(16,17)18)4-10-23(19,20)5-1-2-6(9-3-5)7-11-13-14-12-7/h1-3,10,15H,4H2,(H2,16,17,18)(H,11,12,13,14)
定義日:2017-07-05
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:phosphonooxy-[[[6-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]sulfonylamino]methyl]borinic acid
RCH
RCH
表記:N-tert-butyl-2-[2-[6,6-dimethyl-8-(methylsulfonylamino)-11-oxidanylidene-naphtho[2,3-b][1]benzofuran-3-yl]ethynyl]-6-methyl-pyridine-4-carboxamide
組成式:C32 H31 N3 O5 S
SMILES:Cc1cc(cc(n1)C#Cc2ccc3c(oc4c3C(=O)c5ccc(N[S](C)(=O)=O)cc5C4(C)C)c2)C(=O)NC(C)(C)C
InChi:InChI=1S/C32H31N3O5S/c1-18-14-20(30(37)34-31(2,3)4)16-21(33-18)10-8-19-9-12-24-26(15-19)40-29-27(24)28(36)23-13-11-22(35-41(7,38)39)17-25(23)32(29,5)6/h9,11-17,35H,1-7H3,(H,34,37)
定義日:2016-12-06
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:~{N}-~{tert}-butyl-2-[2-[6,6-dimethyl-8-(methylsulfonylamino)-11-oxidanylidene-naphtho[2,3-b][1]benzofuran-3-yl]ethynyl]-6-methyl-pyridine-4-carboxamide
8QQ
8QQ
表記:3-[4-(aminomethyl)phenyl]-2-methyl-6-[[4-oxidanyl-1-[(3~{R})-4,4,4-tris(fluoranyl)-3-phenyl-butanoyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one
組成式:C29 H31 F3 N6 O3
SMILES:Cn1nc2C(=O)N(CC3(O)CCN(CC3)C(=O)C[CH](c4ccccc4)C(F)(F)F)C=Nc2c1c5ccc(CN)cc5
InChi:InChI=1S/C29H31F3N6O3/c1-36-26(21-9-7-19(16-33)8-10-21)24-25(35-36)27(40)38(18-34-24)17-28(41)11-13-37(14-12-28)23(39)15-22(29(30,31)32)20-5-3-2-4-6-20/h2-10,18,22,41H,11-17,33H2,1H3/t22-/m1/s1
定義日:2017-02-27
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:3-[4-(aminomethyl)phenyl]-2-methyl-6-[[4-oxidanyl-1-[(3~{R})-4,4,4-tris(fluoranyl)-3-phenyl-butanoyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one
8RN
8RN
表記:7-bromanyl-3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
組成式:C22 H24 Br N3 O3 S
SMILES:C[CH](CC(=O)N1CCC(O)(CC1)CN2C=Nc3c(Br)csc3C2=O)c4ccccc4
InChi:InChI=1S/C22H24BrN3O3S/c1-15(16-5-3-2-4-6-16)11-18(27)25-9-7-22(29,8-10-25)13-26-14-24-19-17(23)12-30-20(19)21(26)28/h2-6,12,14-15,29H,7-11,13H2,1H3/t15-/m1/s1
定義日:2017-02-28
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:7-bromanyl-3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
8V5
8V5
表記:5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide
組成式:C12 H13 N3 O5 S2
SMILES:N[S](=O)(=O)c1sc(cc1)c2oc(nc2)C(=O)N3CCOCC3
InChi:InChI=1S/C12H13N3O5S2/c13-22(17,18)10-2-1-9(21-10)8-7-14-11(20-8)12(16)15-3-5-19-6-4-15/h1-2,7H,3-6H2,(H2,13,17,18)
定義日:2017-03-10
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide
8V8
8V8
表記:4-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
組成式:C10 H10 N2 O3 S
SMILES:Cc1oc(cn1)c2ccc(cc2)[S](N)(=O)=O
InChi:InChI=1S/C10H10N2O3S/c1-7-12-6-10(15-7)8-2-4-9(5-3-8)16(11,13)14/h2-6H,1H3,(H2,11,13,14)
定義日:2017-03-10
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:4-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
8Y4
8Y4
表記:2-[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-phenylacetamide
組成式:C14 H14 N6 O2 S
SMILES:c1ccc(cc1)NC(=O)CSc3nc2C(=O)NC(=Nc2n3C)N
InChi:InChI=1S/C14H14N6O2S/c1-20-11-10(12(22)19-13(15)18-11)17-14(20)23-7-9(21)16-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,16,21)(H3,15,18,19,22)
定義日:2017-03-20
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:2-[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-phenylacetamide
8Y7
8Y7
表記:[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid
組成式:C8 H9 N5 O3 S
SMILES:c21nc(n(c1N=C(NC2=O)N)C)SCC(O)=O
InChi:InChI=1S/C8H9N5O3S/c1-13-5-4(6(16)12-7(9)11-5)10-8(13)17-2-3(14)15/h2H2,1H3,(H,14,15)(H3,9,11,12,16)
定義日:2017-03-20
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid
8YQ
8YQ
表記:(2~{R},3~{R},5~{R})-2-[[2-[[3-(aminomethyl)phenyl]methoxy]-4-[[3-(1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-chloranyl-phenyl]methyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid
組成式:C36 H35 Cl N2 O7
SMILES:Cc1c(COc2cc(OCc3cccc(CN)c3)c(C[CH]4N[CH](O)C[CH]4C(O)=O)cc2Cl)cccc1c5ccc6OC=COc6c5
InChi:InChI=1S/C36H35ClN2O7/c1-21-25(6-3-7-27(21)24-8-9-31-34(15-24)44-11-10-43-31)20-46-33-17-32(45-19-23-5-2-4-22(12-23)18-38)26(13-29(33)37)14-30-28(36(41)42)16-35(40)39-30/h2-13,15,17,28,30,35,39-40H,14,16,18-20,38H2,1H3,(H,41,42)/t28-,30-,35-/m1/s1
定義日:2017-03-27
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:(2~{R},3~{R},5~{R})-2-[[2-[[3-(aminomethyl)phenyl]methoxy]-4-[[3-(1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-chloranyl-phenyl]methyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid
8YZ
8YZ
表記:(2~{R})-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-methyl-phenyl]methylamino]-3-oxidanyl-propanoic acid
組成式:C35 H34 N2 O7
SMILES:Cc1cc(CN[CH](CO)C(O)=O)c(OCc2cccc(c2)C#N)cc1OCc3cccc(c3C)c4ccc5OCCOc5c4
InChi:InChI=1S/C35H34N2O7/c1-22-13-28(18-37-30(19-38)35(39)40)33(43-20-25-6-3-5-24(14-25)17-36)16-32(22)44-21-27-7-4-8-29(23(27)2)26-9-10-31-34(15-26)42-12-11-41-31/h3-10,13-16,30,37-38H,11-12,18-21H2,1-2H3,(H,39,40)/t30-/m1/s1
定義日:2017-03-28
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:(2~{R})-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-methyl-phenyl]methylamino]-3-oxidanyl-propanoic acid
AGJ
AGJ
表記:N-hydroxy-4-{[(2-hydroxyethyl)(phenylacetyl)amino]methyl}benzamide
組成式:C18 H20 N2 O4
SMILES:O=C(Cc1ccccc1)N(Cc2ccc(C(=O)NO)cc2)CCO
InChi:InChI=1S/C18H20N2O4/c21-11-10-20(17(22)12-14-4-2-1-3-5-14)13-15-6-8-16(9-7-15)18(23)19-24/h1-9,21,24H,10-13H2,(H,19,23)
定義日:2017-07-17
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:N-hydroxy-4-{[(2-hydroxyethyl)(phenylacetyl)amino]methyl}benzamide
AH4
AH4
表記:2-(diphenylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
組成式:C24 H27 N5 O3
SMILES:N(O)C(CCCCCCNC(c3cnc(N(c1ccccc1)c2ccccc2)nc3)=O)=O
InChi:InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
定義日:2017-07-17
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:2-(diphenylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
AH7
AH7
表記:2-[(4,4-difluoro-1-phenylcyclohexyl)amino]-N-hydroxypyrimidine-5-carboxamide
組成式:C17 H18 F2 N4 O2
SMILES:C2(Nc1ncc(cn1)C(NO)=O)(CCC(CC2)(F)F)c3ccccc3
InChi:InChI=1S/C17H18F2N4O2/c18-17(19)8-6-16(7-9-17,13-4-2-1-3-5-13)22-15-20-10-12(11-21-15)14(24)23-25/h1-5,10-11,25H,6-9H2,(H,23,24)(H,20,21,22)
定義日:2017-07-17
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:2-[(4,4-difluoro-1-phenylcyclohexyl)amino]-N-hydroxypyrimidine-5-carboxamide

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