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6SS
6SS
表記:(3~{S},3'~{S},4'~{S},5'~{S})-4'-azanyl-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-[(3-ethoxyphenyl)methyl]-5'-methyl-spiro[1~{H}-indole-3,2'-pyrrolidine]-2-one
組成式:C27 H26 Cl2 F N3 O2
SMILES:CCOc1cccc(CN2[CH](C)[CH](N)[CH](c3cccc(Cl)c3F)[C]24C(=O)Nc5cc(Cl)ccc45)c1
InChi:InChI=1S/C27H26Cl2FN3O2/c1-3-35-18-7-4-6-16(12-18)14-33-15(2)25(31)23(19-8-5-9-21(29)24(19)30)27(33)20-11-10-17(28)13-22(20)32-26(27)34/h4-13,15,23,25H,3,14,31H2,1-2H3,(H,32,34)/t15-,23-,25+,27+/m0/s1
定義日:2016-06-15
最終更新日:2016-10-28
公開日:2016-11-02
識別子（ID）:(3~{S},3'~{S},4'~{S},5'~{S})-4'-azanyl-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-[(3-ethoxyphenyl)methyl]-5'-methyl-spiro[1~{H}-indole-3,2'-pyrrolidine]-2-one
6ST
6ST
表記:4-[(2~{R},3~{a}~{S},5~{S},6~{S},6~{a}~{S})-6'-chloranyl-6-(3-chloranyl-2-fluoranyl-phenyl)-4-(cyclopropylmethyl)-2'-oxidanylidene-spiro[1,2,3,3~{a},6,6~{a}-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1~{H}-indole]-2-yl]benzoic acid
組成式:C30 H26 Cl2 F N3 O3
SMILES:OC(=O)c1ccc(cc1)[CH]2C[CH]3[CH](N2)[CH](c4cccc(Cl)c4F)[C]5(N3CC6CC6)C(=O)Nc7cc(Cl)ccc57
InChi:InChI=1S/C30H26Cl2FN3O3/c31-18-10-11-20-23(12-18)35-29(39)30(20)25(19-2-1-3-21(32)26(19)33)27-24(36(30)14-15-4-5-15)13-22(34-27)16-6-8-17(9-7-16)28(37)38/h1-3,6-12,15,22,24-25,27,34H,4-5,13-14H2,(H,35,39)(H,37,38)/t22-,24+,25+,27-,30-/m1/s1
定義日:2016-06-15
最終更新日:2016-10-28
公開日:2016-11-02
識別子（ID）:4-[(2~{R},3~{a}~{S},5~{S},6~{S},6~{a}~{S})-6'-chloranyl-6-(3-chloranyl-2-fluoranyl-phenyl)-4-(cyclopropylmethyl)-2'-oxidanylidene-spiro[1,2,3,3~{a},6,6~{a}-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1~{H}-indole]-2-yl]benzoic acid
6TO
6TO
表記:(3~{R},4~{S},5~{R})-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4,5-bis(oxidanyl)cyclohexene-1-carboxylic acid
組成式:C16 H16 O7
SMILES:O[CH]1CC(=C[CH](OC(=O)C=Cc2ccc(O)cc2)[CH]1O)C(O)=O
InChi:InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-6,8,12-13,15,17-18,20H,7H2,(H,21,22)/b6-3+/t12-,13-,15+/m1/s1
定義日:2016-06-21
最終更新日:2016-10-28
公開日:2016-11-02
識別子（ID）:(3~{R},4~{S},5~{R})-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4,5-bis(oxidanyl)cyclohexene-1-carboxylic acid
6V6
6V6
表記:[(2~{S})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexadec-9-enoyloxy-propyl] hexadecanoate
組成式:C38 H73 O10 P
SMILES:CCCCCCCCCCCCCCCC(=O)OCC(CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCC
InChi:InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35-36,39-40H,3-13,15,17-34H2,1-2H3,(H,43,44)/t35-,36?/m1/s1
定義日:2016-07-01
最終更新日:2016-10-28
公開日:2016-11-02
識別子（ID）:[(2~{S})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexadec-9-enoyloxy-propyl] hexadecanoate
6VR
6VR
表記:2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide
組成式:C23 H35 N5 O2
SMILES:CC(C)CN([CH]1CCCNC1)C(=O)c2cnc(nc2NCc3occc3)C(C)(C)C
InChi:InChI=1S/C23H35N5O2/c1-16(2)15-28(17-8-6-10-24-12-17)21(29)19-14-26-22(23(3,4)5)27-20(19)25-13-18-9-7-11-30-18/h7,9,11,14,16-17,24H,6,8,10,12-13,15H2,1-5H3,(H,25,26,27)/t17-/m0/s1
定義日:2016-07-06
最終更新日:2016-10-28
公開日:2016-11-02
識別子（ID）:2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide
6XB
6XB
表記:1-(3-phenylazanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
組成式:C14 H16 N4 O
SMILES:CC(=O)N1CCc2[nH]nc(Nc3ccccc3)c2C1
InChi:InChI=1S/C14H16N4O/c1-10(19)18-8-7-13-12(9-18)14(17-16-13)15-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H2,15,16,17)
定義日:2016-07-12
最終更新日:2016-10-28
公開日:2016-11-02
識別子（ID）:1-(3-phenylazanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
6XG
6XG
表記:3-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]amino]-~{N}-propan-2-yl-benzamide
組成式:C22 H29 N5 O2
SMILES:CC(C)NC(=O)c1cccc(Nc2nn(CC3CC3)c4CCN(Cc24)C(C)=O)c1
InChi:InChI=1S/C22H29N5O2/c1-14(2)23-22(29)17-5-4-6-18(11-17)24-21-19-13-26(15(3)28)10-9-20(19)27(25-21)12-16-7-8-16/h4-6,11,14,16H,7-10,12-13H2,1-3H3,(H,23,29)(H,24,25)
定義日:2016-07-14
最終更新日:2016-10-28
公開日:2016-11-02
識別子（ID）:3-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]amino]-~{N}-propan-2-yl-benzamide
6XH
6XH
表記:1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone
組成式:C22 H25 F N6 O2
SMILES:Cn1cc(cn1)c2ccc(Nc3nn([CH]4CCOC4)c5CCN(Cc35)C(C)=O)c(F)c2
InChi:InChI=1S/C22H25FN6O2/c1-14(30)28-7-5-21-18(12-28)22(26-29(21)17-6-8-31-13-17)25-20-4-3-15(9-19(20)23)16-10-24-27(2)11-16/h3-4,9-11,17H,5-8,12-13H2,1-2H3,(H,25,26)/t17-/m0/s1
定義日:2016-07-14
最終更新日:2016-10-28
公開日:2016-11-02
識別子（ID）:1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone
5SK
5SK
表記:~{N}-[(2~{R})-butan-2-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
組成式:C14 H17 N5
SMILES:CC[CH](C)Nc1nc2ccccc2n3c(C)nnc13
InChi:InChI=1S/C14H17N5/c1-4-9(2)15-13-14-18-17-10(3)19(14)12-8-6-5-7-11(12)16-13/h5-9H,4H2,1-3H3,(H,15,16)/t9-/m1/s1
定義日:2015-11-21
最終更新日:2016-10-28
公開日:2016-11-02
識別子（ID）:~{N}-[(2~{R})-butan-2-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
5SN
5SN
表記:1,5-dimethyl-[1,2,4]triazolo[4,3-a]quinoline
組成式:C12 H11 N3
SMILES:Cc1cc2nnc(C)n2c3ccccc13
InChi:InChI=1S/C12H11N3/c1-8-7-12-14-13-9(2)15(12)11-6-4-3-5-10(8)11/h3-7H,1-2H3
定義日:2015-11-24
最終更新日:2016-10-28
公開日:2016-11-02
識別子（ID）:1,5-dimethyl-[1,2,4]triazolo[4,3-a]quinoline
5TL
5TL
表記:2-azanyl-5-phenyl-3-(4-sulfamoylphenyl)benzamide
組成式:C19 H17 N3 O3 S
SMILES:NC(=O)c1cc(cc(c1N)c2ccc(cc2)[S](N)(=O)=O)c3ccccc3
InChi:InChI=1S/C19H17N3O3S/c20-18-16(13-6-8-15(9-7-13)26(22,24)25)10-14(11-17(18)19(21)23)12-4-2-1-3-5-12/h1-11H,20H2,(H2,21,23)(H2,22,24,25)
定義日:2015-11-28
最終更新日:2016-10-28
公開日:2016-11-02
識別子（ID）:2-azanyl-5-phenyl-3-(4-sulfamoylphenyl)benzamide
GYB
GYB
表記:(8R)-5-(4-amino-3-bromophenyl)-N,8-dimethyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
組成式:C19 H19 Br N4 O3
SMILES:CNC(N3C(Cc2cc1OCOc1cc2C(=N3)c4cc(Br)c(cc4)N)C)=O
InChi:InChI=1S/C19H19BrN4O3/c1-10-5-12-7-16-17(27-9-26-16)8-13(12)18(23-24(10)19(25)22-2)11-3-4-15(21)14(20)6-11/h3-4,6-8,10H,5,9,21H2,1-2H3,(H,22,25)/t10-/m1/s1
定義日:2016-08-02
最終更新日:2016-10-25
公開日:2016-10-19
識別子（ID）:(8R)-5-(4-amino-3-bromophenyl)-N,8-dimethyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
GYK
GYK
表記:(8R)-5-(4-aminophenyl)-N,8-dimethyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
組成式:C19 H20 N4 O3
SMILES:CC2Cc1cc4c(cc1C(=NN2C(=O)NC)c3ccc(cc3)N)OCO4
InChi:InChI=1S/C19H20N4O3/c1-11-7-13-8-16-17(26-10-25-16)9-15(13)18(22-23(11)19(24)21-2)12-3-5-14(20)6-4-12/h3-6,8-9,11H,7,10,20H2,1-2H3,(H,21,24)/t11-/m1/s1
定義日:2016-08-01
最終更新日:2016-10-24
公開日:2016-10-19
識別子（ID）:(8R)-5-(4-aminophenyl)-N,8-dimethyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
ZD2
ZD2
表記:(2S)-4-(6-amino-9H-purin-9-yl)-2-hydroxybutanoic acid
組成式:C9 H11 N5 O3
SMILES:O=C(O)C(CCn2c1ncnc(c1nc2)N)O
InChi:InChI=1S/C9H11N5O3/c10-7-6-8(12-3-11-7)14(4-13-6)2-1-5(15)9(16)17/h3-5,15H,1-2H2,(H,16,17)(H2,10,11,12)/t5-/m0/s1
定義日:2016-10-13
最終更新日:2016-10-21
公開日:2016-10-26
識別子（ID）:(2S)-4-(6-amino-9H-purin-9-yl)-2-hydroxybutanoic acid
77O
77O
表記:6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine
組成式:C9 H8 Cl N3 O
SMILES:c1ncc(Cl)nc1NCc2ccco2
InChi:InChI=1S/C9H8ClN3O/c10-8-5-11-6-9(13-8)12-4-7-2-1-3-14-7/h1-3,5-6H,4H2,(H,12,13)
定義日:2016-09-08
最終更新日:2016-10-21
公開日:2016-10-26
識別子（ID）:6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine
77V
77V
表記:N~4~-cyclopropyl-N~2~-(3-methyl-1H-indazol-6-yl)furo[3,2-d]pyrimidine-2,4-diamine
組成式:C17 H16 N6 O
SMILES:c1cc(cc2c1c(C)nn2)Nc4nc3ccoc3c(n4)NC5CC5
InChi:InChI=1S/C17H16N6O/c1-9-12-5-4-11(8-14(12)23-22-9)19-17-20-13-6-7-24-15(13)16(21-17)18-10-2-3-10/h4-8,10H,2-3H2,1H3,(H,22,23)(H2,18,19,20,21)
定義日:2016-09-09
最終更新日:2016-10-21
公開日:2016-10-26
識別子（ID）:N~4~-cyclopropyl-N~2~-(3-methyl-1H-indazol-6-yl)furo[3,2-d]pyrimidine-2,4-diamine
78Y
78Y
表記:5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide
組成式:C10 H10 N4 O
SMILES:Cc1nn(nc1C(N)=O)c2ccccc2
InChi:InChI=1S/C10H10N4O/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,15)
定義日:2016-09-15
最終更新日:2016-10-21
公開日:2016-10-26
識別子（ID）:5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide
79H
79H
表記:5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
組成式:C17 H21 N7 O
SMILES:CC(C)[CH]1C(=O)n2ncc(C#N)c2N=C1c3cnn(CCN(C)C)c3
InChi:InChI=1S/C17H21N7O/c1-11(2)14-15(13-9-19-23(10-13)6-5-22(3)4)21-16-12(7-18)8-20-24(16)17(14)25/h8-11,14H,5-6H2,1-4H3/t14-/m1/s1
定義日:2016-09-16
最終更新日:2016-10-21
公開日:2016-10-26
識別子（ID）:5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
79R
79R
表記:(~{Z})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]prop-2-enamide
組成式:C25 H26 N6 O2
SMILES:C[CH]1CCCC[CH]1n2c(nc3cnc4[nH]ccc4c23)c5oc(cc5)C=C(C#N)C(=O)N(C)C
InChi:InChI=1S/C25H26N6O2/c1-15-6-4-5-7-20(15)31-22-18-10-11-27-23(18)28-14-19(22)29-24(31)21-9-8-17(33-21)12-16(13-26)25(32)30(2)3/h8-12,14-15,20H,4-7H2,1-3H3,(H,27,28)/b16-12-/t15-,20+/m1/s1
定義日:2016-09-19
最終更新日:2016-10-21
公開日:2016-10-26
識別子（ID）:(~{Z})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]prop-2-enamide
79S
79S
表記:(2~{S})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide
組成式:C25 H28 N6 O2
SMILES:C[CH]1CCCC[CH]1n2c(nc3cnc4[nH]ccc4c23)c5oc(C[CH](C#N)C(=O)N(C)C)cc5
InChi:InChI=1S/C25H28N6O2/c1-15-6-4-5-7-20(15)31-22-18-10-11-27-23(18)28-14-19(22)29-24(31)21-9-8-17(33-21)12-16(13-26)25(32)30(2)3/h8-11,14-16,20H,4-7,12H2,1-3H3,(H,27,28)/t15-,16+,20+/m1/s1
定義日:2016-09-19
最終更新日:2016-10-21
公開日:2016-10-26
識別子（ID）:(2~{S})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide
79T
79T
表記:2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide
組成式:C24 H24 N6 O2
SMILES:CN(C)C(=O)C(=Cc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5)C#N
InChi:InChI=1S/C24H24N6O2/c1-29(2)24(31)15(13-25)12-17-8-9-20(32-17)23-28-19-14-27-22-18(10-11-26-22)21(19)30(23)16-6-4-3-5-7-16/h8-12,14,16H,3-7H2,1-2H3,(H,26,27)/b15-12-
定義日:2016-09-19
最終更新日:2016-10-21
公開日:2016-10-26
識別子（ID）:2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide
7A7
7A7
表記:methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
組成式:C18 H14 F N5 O2 S
SMILES:COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(OC)cc4F)c23)n1
InChi:InChI=1S/C18H14FN5O2S/c1-25-9-3-4-11(10(19)7-9)23-17-14-12(21-8-22-17)5-6-13-15(14)27-18(24-13)16(20)26-2/h3-8,20H,1-2H3,(H,21,22,23)/b20-16+
定義日:2016-09-21
最終更新日:2016-10-21
公開日:2016-10-26
識別子（ID）:methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
7AA
7AA
表記:methyl 9-[(2,4-dichlorophenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
組成式:C17 H11 Cl2 N5 O S
SMILES:COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(Cl)cc4Cl)c23)n1
InChi:InChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)/b20-15+
定義日:2016-09-21
最終更新日:2016-10-21
公開日:2016-10-26
識別子（ID）:methyl 9-[(2,4-dichlorophenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
7B0
7B0
表記:(2~{S})-6-azanyl-2-(sulfamoylamino)hexanoic acid
組成式:C6 H15 N3 O4 S
SMILES:NCCCC[CH](N[S](N)(=O)=O)C(O)=O
InChi:InChI=1S/C6H15N3O4S/c7-4-2-1-3-5(6(10)11)9-14(8,12)13/h5,9H,1-4,7H2,(H,10,11)(H2,8,12,13)/t5-/m0/s1
定義日:2016-09-27
最終更新日:2016-10-21
公開日:2016-10-26
識別子（ID）:(2~{S})-6-azanyl-2-(sulfamoylamino)hexanoic acid
7B6
7B6
表記:(2~{S})-6-azanyl-2-[[(2~{R})-1-[[(1~{R},2~{S},4~{S})-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid
組成式:C23 H40 N4 O4
SMILES:NCCCC[CH](NC(=O)N[CH](CC1CCCCC1)C(=O)N[CH]2C[CH]3CC[CH]2C3)C(O)=O
InChi:InChI=1S/C23H40N4O4/c24-11-5-4-8-18(22(29)30)26-23(31)27-20(13-15-6-2-1-3-7-15)21(28)25-19-14-16-9-10-17(19)12-16/h15-20H,1-14,24H2,(H,25,28)(H,29,30)(H2,26,27,31)/t16-,17+,18-,19-,20+/m0/s1
定義日:2016-09-28
最終更新日:2016-10-21
公開日:2016-10-26
識別子（ID）:(2~{S})-6-azanyl-2-[[(2~{R})-1-[[(1~{R},2~{S},4~{S})-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid

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件を2024-09-11に公開中

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