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ZL7
ZL7
表記:(2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name)
組成式:C23 H31 F4 N3 O5 S
SMILES:OC(C(CC)NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)NC1CC1
InChi:InChI=1S/C23H31F4N3O5S/c1-2-17(19(31)22(33)28-16-9-10-16)30-21(32)18(12-36(34,35)11-13-3-4-13)29-20(23(25,26)27)14-5-7-15(24)8-6-14/h5-8,13,16-20,29,31H,2-4,9-12H2,1H3,(H,28,33)(H,30,32)/t17-,18-,19+,20-/m0/s1
定義日:2021-05-04
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:(2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name)
UUB
UUB
表記:(E)-N-[4-[(1R,3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide
組成式:C30 H33 Cl N6 O2
SMILES:CN(C)CC=CC(=O)Nc1ccc(O[CH]2CCC[CH](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45)cc1
InChi:InChI=1S/C30H33ClN6O2/c1-37(2)16-6-11-28(38)34-20-12-14-22(15-13-20)39-23-8-5-7-21(17-23)35-30-33-19-26(31)29(36-30)25-18-32-27-10-4-3-9-24(25)27/h3-4,6,9-15,18-19,21,23,32H,5,7-8,16-17H2,1-2H3,(H,34,38)(H,33,35,36)/t21-,23-/m1/s1
別名:(~{E})-~{N}-[4-[(1~{R},3~{R})-3-[[5-chloranyl-4-(1~{H}-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide
定義日:2021-03-19
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:(~{E})-~{N}-[4-[(1~{R},3~{R})-3-[[5-chloranyl-4-(1~{H}-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide
W5Y
W5Y
表記:5'-O-(L-phenylalanylsulfamoyl)adenosine
組成式:C19 H23 N7 O7 S
SMILES:c1ccccc1CC(N)C(=O)NS(=O)(OCC2OC(C(C2O)O)n3c4c(nc3)c(ncn4)N)=O
InChi:InChI=1S/C19H23N7O7S/c20-11(6-10-4-2-1-3-5-10)18(29)25-34(30,31)32-7-12-14(27)15(28)19(33-12)26-9-24-13-16(21)22-8-23-17(13)26/h1-5,8-9,11-12,14-15,19,27-28H,6-7,20H2,(H,25,29)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1
定義日:2020-09-29
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:5'-O-(L-phenylalanylsulfamoyl)adenosine
Y21
Y21
表記:(3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
組成式:C20 H22 F N3 O4
SMILES:c1(cc4c5c(c1N2CCC(C2)C3(CC3)N)OCC(N5C(C(C(=O)O)=C4)=O)C)F
InChi:InChI=1S/C20H22FN3O4/c1-10-9-28-17-15-11(6-13(19(26)27)18(25)24(10)15)7-14(21)16(17)23-5-2-12(8-23)20(22)3-4-20/h6-7,10,12H,2-5,8-9,22H2,1H3,(H,26,27)/t10-,12+/m0/s1
定義日:2021-01-27
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:(3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
SL7
SL7
表記:5-[[3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-oxidanyl-phenyl]methylamino]-2~{H}-indazole-3-carboxylic acid
組成式:C19 H18 N6 O4
SMILES:CN(C)c1noc(n1)c2cccc(CNc3ccc4n[nH]c(C(O)=O)c4c3)c2O
InChi:InChI=1S/C19H18N6O4/c1-25(2)19-21-17(29-24-19)12-5-3-4-10(16(12)26)9-20-11-6-7-14-13(8-11)15(18(27)28)23-22-14/h3-8,20,26H,9H2,1-2H3,(H,22,23)(H,27,28)
定義日:2020-03-11
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:5-[[3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-oxidanyl-phenyl]methylamino]-2~{H}-indazole-3-carboxylic acid
U8B
U8B
表記:(2~{S})-2-azanyl-5-[[(2~{R})-3-[(2~{R},5~{R})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
組成式:C22 H29 N5 O9 S2
SMILES:N[CH](CCC(=O)N[CH](CS[C]1(Cc2ccccc2)NC(=O)[C](S)(CO)NC1=O)C(=O)NCC(O)=O)C(O)=O
InChi:InChI=1S/C22H29N5O9S2/c23-13(18(33)34)6-7-15(29)25-14(17(32)24-9-16(30)31)10-38-22(8-12-4-2-1-3-5-12)20(36)26-21(37,11-28)19(35)27-22/h1-5,13-14,28,37H,6-11,23H2,(H,24,32)(H,25,29)(H,26,36)(H,27,35)(H,30,31)(H,33,34)/t13-,14-,21+,22+/m0/s1
定義日:2021-01-28
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:(2~{S})-2-azanyl-5-[[(2~{R})-3-[(2~{R},5~{R})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
SLG
SLG
表記:2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid
組成式:C24 H17 Cl2 F N2 O3
SMILES:CN(Cc1ccc(F)cc1c2ccc(C(O)=O)c(Cl)c2)C(=O)c3[nH]c4cc(Cl)ccc4c3
InChi:InChI=1S/C24H17Cl2FN2O3/c1-29(23(30)22-9-14-2-5-16(25)10-21(14)28-22)12-15-3-6-17(27)11-19(15)13-4-7-18(24(31)32)20(26)8-13/h2-11,28H,12H2,1H3,(H,31,32)
定義日:2020-03-11
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid
SLJ
SLJ
表記:5-[methyl-[(2-propoxypyridin-3-yl)methyl]amino]-2~{H}-indazole-3-carboxylic acid
組成式:C18 H20 N4 O3
SMILES:CCCOc1ncccc1CN(C)c2ccc3n[nH]c(C(O)=O)c3c2
InChi:InChI=1S/C18H20N4O3/c1-3-9-25-17-12(5-4-8-19-17)11-22(2)13-6-7-15-14(10-13)16(18(23)24)21-20-15/h4-8,10H,3,9,11H2,1-2H3,(H,20,21)(H,23,24)
定義日:2020-03-11
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:5-[methyl-[(2-propoxypyridin-3-yl)methyl]amino]-2~{H}-indazole-3-carboxylic acid
PN8
PN8
表記:(1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[($l^{5}-azanylidyne-$l^{5}-azanyl)amino]methyl]cyclohexane-1,2,3,5-tetrol
組成式:C7 H14 N3 O4
SMILES:O[CH]1C[CH](O)[CH](CN[N]#N)[CH](O)[CH]1O
InChi:InChI=1S/C7H14N3O4/c8-10-9-2-3-4(11)1-5(12)7(14)6(3)13/h3-7,9,11-14H,1-2H2/t3-,4-,5-,6+,7+/m0/s1
定義日:2020-04-26
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:(1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[(azanylidyne-$l^{4}-azanyl)amino]methyl]cyclohexane-1,2,3,5-tetrol
PWB
PWB
表記:3',3'-c-[2'FdAMP-2'FdAM(PS)]
組成式:C20 H24 F2 N10 O9 P2 S
SMILES:[NH3+]c1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7c([NH3+])ncnc67
InChi:InChI=1S/C20H22F2N10O9P2S/c21-9-13-8(39-19(9)31-5-29-11-15(23)25-3-27-17(11)31)2-37-43(35,44)41-14-7(1-36-42(33,34)40-13)38-20(10(14)22)32-6-30-12-16(24)26-4-28-18(12)32/h3-10,13-14,19-20H,1-2H2,(H,33,34)(H,35,44)(H2,23,25,27)(H2,24,26,28)/p+2/t7-,8-,9-,10-,13-,14-,19-,20-,43-/m1/s1
別名:9-[(1~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3-oxidanyl-3,12-bis(oxidanylidene)-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine
定義日:2020-04-29
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:[9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-17-(6-azaniumylpurin-9-yl)-9,18-bis(fluoranyl)-3-oxidanyl-3,12-bis(oxidanylidene)-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-yl]azanium
PZK
PZK
表記:4-azanyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
組成式:C15 H11 F N6
SMILES:Nc1ncnc(c2cnn(Cc3cccc(F)c3)c2)c1C#N
InChi:InChI=1S/C15H11FN6/c16-12-3-1-2-10(4-12)7-22-8-11(6-21-22)14-13(5-17)15(18)20-9-19-14/h1-4,6,8-9H,7H2,(H2,18,19,20)
定義日:2020-05-04
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:4-azanyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
Q0E
Q0E
表記:4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
組成式:C14 H11 N7
SMILES:Nc1ncnc(c2cnn(Cc3cccnc3)c2)c1C#N
InChi:InChI=1S/C14H11N7/c15-4-12-13(18-9-19-14(12)16)11-6-20-21(8-11)7-10-2-1-3-17-5-10/h1-3,5-6,8-9H,7H2,(H2,16,18,19)
定義日:2020-05-04
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
Q0H
Q0H
表記:4-azanyl-6-[1-[[3,4-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
組成式:C15 H10 F2 N6
SMILES:Nc1ncnc(c2cnn(Cc3ccc(F)c(F)c3)c2)c1C#N
InChi:InChI=1S/C15H10F2N6/c16-12-2-1-9(3-13(12)17)6-23-7-10(5-22-23)14-11(4-18)15(19)21-8-20-14/h1-3,5,7-8H,6H2,(H2,19,20,21)
定義日:2020-05-04
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:4-azanyl-6-[1-[[3,4-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
Q0N
Q0N
表記:4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
組成式:C14 H17 N7 O
SMILES:Nc1ncnc(c2cnn(CCN3CCOCC3)c2)c1C#N
InChi:InChI=1S/C14H17N7O/c15-7-12-13(17-10-18-14(12)16)11-8-19-21(9-11)2-1-20-3-5-22-6-4-20/h8-10H,1-6H2,(H2,16,17,18)
定義日:2020-05-04
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
Q0Q
Q0Q
表記:4-azanyl-6-[1-[(1~{R})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
組成式:C16 H14 N6
SMILES:C[CH](n1cc(cn1)c2ncnc(N)c2C#N)c3ccccc3
InChi:InChI=1S/C16H14N6/c1-11(12-5-3-2-4-6-12)22-9-13(8-21-22)15-14(7-17)16(18)20-10-19-15/h2-6,8-11H,1H3,(H2,18,19,20)/t11-/m1/s1
定義日:2020-05-04
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:4-azanyl-6-[1-[(1~{R})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
Q0T
Q0T
表記:ethyl 2-[4-(6-azanyl-5-cyano-pyrimidin-4-yl)pyrazol-1-yl]ethanoate
組成式:C12 H12 N6 O2
SMILES:CCOC(=O)Cn1cc(cn1)c2ncnc(N)c2C#N
InChi:InChI=1S/C12H12N6O2/c1-2-20-10(19)6-18-5-8(4-17-18)11-9(3-13)12(14)16-7-15-11/h4-5,7H,2,6H2,1H3,(H2,14,15,16)
定義日:2020-05-04
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:ethyl 2-[4-(6-azanyl-5-cyano-pyrimidin-4-yl)pyrazol-1-yl]ethanoate
Q0W
Q0W
表記:4-azanyl-6-(1-ethylpyrazol-4-yl)pyrimidine-5-carbonitrile
組成式:C10 H10 N6
SMILES:CCn1cc(cn1)c2ncnc(N)c2C#N
InChi:InChI=1S/C10H10N6/c1-2-16-5-7(4-15-16)9-8(3-11)10(12)14-6-13-9/h4-6H,2H2,1H3,(H2,12,13,14)
定義日:2020-05-04
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:4-azanyl-6-(1-ethylpyrazol-4-yl)pyrimidine-5-carbonitrile
Q0Z
Q0Z
表記:5-chloranyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-amine
組成式:C14 H11 Cl F N5
SMILES:Nc1ncnc(c1Cl)c2cnn(Cc3cccc(F)c3)c2
InChi:InChI=1S/C14H11ClFN5/c15-12-13(18-8-19-14(12)17)10-5-20-21(7-10)6-9-2-1-3-11(16)4-9/h1-5,7-8H,6H2,(H2,17,18,19)
定義日:2020-05-04
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:5-chloranyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-amine
Q1B
Q1B
表記:5-(trifluoromethyloxy)-1,3-dihydroindol-2-one
組成式:C9 H6 F3 N O2
SMILES:FC(F)(F)Oc1ccc2NC(=O)Cc2c1
InChi:InChI=1S/C9H6F3NO2/c10-9(11,12)15-6-1-2-7-5(3-6)4-8(14)13-7/h1-3H,4H2,(H,13,14)
定義日:2020-05-05
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:5-(trifluoromethyloxy)-1,3-dihydroindol-2-one
Q1E
Q1E
表記:~{N}-methyl-3-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]sulfonyl-propanamide
組成式:C13 H19 N7 O3 S
SMILES:CNC(=O)CC[S](=O)(=O)N1CCN(CC1)c2ccc3nncn3n2
InChi:InChI=1S/C13H19N7O3S/c1-14-13(21)4-9-24(22,23)19-7-5-18(6-8-19)12-3-2-11-16-15-10-20(11)17-12/h2-3,10H,4-9H2,1H3,(H,14,21)
定義日:2020-05-05
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:~{N}-methyl-3-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]sulfonyl-propanamide
Q1K
Q1K
表記:6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
組成式:C10 H14 N6 O2 S
SMILES:C[S](=O)(=O)N1CCN(CC1)c2ccc3nncn3n2
InChi:InChI=1S/C10H14N6O2S/c1-19(17,18)15-6-4-14(5-7-15)10-3-2-9-12-11-8-16(9)13-10/h2-3,8H,4-7H2,1H3
定義日:2020-05-05
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
Q1N
Q1N
表記:(2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide
組成式:C20 H27 N7 O5 S
SMILES:Cc1cc(CC(=O)N[CH](C[S](=O)(=O)N2CCN(CC2)c3ccccn3)C(=O)NCC=N)on1
InChi:InChI=1S/C20H27N7O5S/c1-15-12-16(32-25-15)13-19(28)24-17(20(29)23-7-5-21)14-33(30,31)27-10-8-26(9-11-27)18-4-2-3-6-22-18/h2-6,12,17,21H,7-11,13-14H2,1H3,(H,23,29)(H,24,28)/b21-5-/t17-/m0/s1
定義日:2020-05-05
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:(2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide
Q1Q
Q1Q
表記:(6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine
組成式:C14 H15 N3
SMILES:N[CH]1CCc2nc(ncc2C1)c3ccccc3
InChi:InChI=1S/C14H15N3/c15-12-6-7-13-11(8-12)9-16-14(17-13)10-4-2-1-3-5-10/h1-5,9,12H,6-8,15H2/t12-/m1/s1
定義日:2020-05-05
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:(6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine
FZF
FZF
表記:4-(cyclohexylamino)-2-[(2-methoxy-4-morpholin-4-ylcarbonyl-phenyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
組成式:C25 H29 N7 O3
SMILES:COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)C(=O)N5CCOCC5
InChi:InChI=1S/C25H29N7O3/c1-34-20-13-16(24(33)32-9-11-35-12-10-32)7-8-19(20)29-25-30-22-21(17(14-26)15-27-22)23(31-25)28-18-5-3-2-4-6-18/h7-8,13,15,18H,2-6,9-12H2,1H3,(H3,27,28,29,30,31)
定義日:2020-07-10
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:4-(cyclohexylamino)-2-[(2-methoxy-4-morpholin-4-ylcarbonyl-phenyl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
FZL
FZL
表記:4-(cyclohexylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
組成式:C24 H27 N7 O2
SMILES:COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)N5CCCC5=O
InChi:InChI=1S/C24H27N7O2/c1-33-19-12-17(31-11-5-8-20(31)32)9-10-18(19)28-24-29-22-21(15(13-25)14-26-22)23(30-24)27-16-6-3-2-4-7-16/h9-10,12,14,16H,2-8,11H2,1H3,(H3,26,27,28,29,30)
定義日:2020-07-10
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:4-(cyclohexylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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件を2024-08-14に公開中

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