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RW7
RW7
表記:(3S)-3,4-dimethyl-3-propyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
組成式:C14 H18 N2 O2
SMILES:N2c1ccccc1C(=O)N(C)C(C)(CCC)C2=O
InChi:InChI=1S/C14H18N2O2/c1-4-9-14(2)13(18)15-11-8-6-5-7-10(11)12(17)16(14)3/h5-8H,4,9H2,1-3H3,(H,15,18)/t14-/m0/s1
定義日:2020-02-27
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:(3S)-3,4-dimethyl-3-propyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
RWA
RWA
表記:(5R)-3,3,5-trimethyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione
組成式:C16 H18 N4 O2
SMILES:n3n(c1ccccc1)cc(CC2(NC(=O)C(C2=O)(C)C)C)n3
InChi:InChI=1S/C16H18N4O2/c1-15(2)13(21)16(3,17-14(15)22)9-11-10-20(19-18-11)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,17,22)/t16-/m1/s1
定義日:2020-02-27
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:(5R)-3,3,5-trimethyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione
RWD
RWD
表記:(4S,5R)-4-hydroxy-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-one
組成式:C14 H16 N4 O2
SMILES:n1(cc(nn1)CC2(C)NC(CC2O)=O)c3ccccc3
InChi:InChI=1S/C14H16N4O2/c1-14(12(19)7-13(20)15-14)8-10-9-18(17-16-10)11-5-3-2-4-6-11/h2-6,9,12,19H,7-8H2,1H3,(H,15,20)/t12-,14+/m0/s1
定義日:2020-02-27
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:(4S,5R)-4-hydroxy-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-one
RWG
RWG
表記:(5R)-5-{[1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl]methyl}-5-methylpyrrolidine-2,4-dione
組成式:C14 H13 F N4 O2
SMILES:n2nn(c1ccc(F)cc1)cc2CC3(C)NC(=O)CC3=O
InChi:InChI=1S/C14H13FN4O2/c1-14(12(20)6-13(21)16-14)7-10-8-19(18-17-10)11-4-2-9(15)3-5-11/h2-5,8H,6-7H2,1H3,(H,16,21)/t14-/m1/s1
定義日:2020-02-27
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:(5R)-5-{[1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl]methyl}-5-methylpyrrolidine-2,4-dione
RWM
RWM
表記:(5S)-5-methyl-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2,4-dione
組成式:C15 H14 N2 O3
SMILES:n2c(cc(CC1(C)NC(CC1=O)=O)o2)c3ccccc3
InChi:InChI=1S/C15H14N2O3/c1-15(13(18)8-14(19)16-15)9-11-7-12(17-20-11)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,16,19)/t15-/m0/s1
定義日:2020-02-27
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:(5S)-5-methyl-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2,4-dione
SKV
SKV
表記:2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide
組成式:C28 H28 F4 N6 O4
SMILES:CC(C)[CH](NC(=O)c1cc(ccc1F)C(F)(F)F)C(=O)N2CCC3(CC2)N(C(=O)N(C)C3=O)c4ccc5n[nH]cc5c4
InChi:InChI=1S/C28H28F4N6O4/c1-15(2)22(34-23(39)19-13-17(28(30,31)32)4-6-20(19)29)24(40)37-10-8-27(9-11-37)25(41)36(3)26(42)38(27)18-5-7-21-16(12-18)14-33-35-21/h4-7,12-15,22H,8-11H2,1-3H3,(H,33,35)(H,34,39)/t22-/m1/s1
定義日:2020-03-10
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide
OK8
OK8
表記:(2~{S})-2-[[5-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]car bonylamino]butanedioic acid
組成式:C13 H19 N4 O12 P
SMILES:Nc1n(cnc1C(=O)N[CH](CC(O)=O)C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
InChi:InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1
別名:SAICAR
定義日:2020-03-17
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:(2~{S})-2-[[5-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbonylamino]butanedioic acid
Q3A
Q3A
表記:8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine
組成式:C23 H22 F N5 O3 S
SMILES:c2(c(c1CCOc1cc2)CNc3n5c(c(cn3)c4ccc(C)nc4C)c(S(=O)(C)=O)nc5)F
InChi:InChI=1S/C23H22FN5O3S/c1-13-4-5-15(14(2)28-13)18-11-26-23(29-12-27-22(21(18)29)33(3,30)31)25-10-17-16-8-9-32-20(16)7-6-19(17)24/h4-7,11-12H,8-10H2,1-3H3,(H,25,26)
定義日:2019-09-11
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine
Q3D
Q3D
表記:8-(6-cyclopropylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine
組成式:C24 H22 F N5 O3 S
SMILES:n2c(n1c(c(S(=O)(=O)C)nc1)c(c2)c3cnc(cc3)C4CC4)NCc6c(F)ccc5c6CCO5
InChi:InChI=1S/C24H22FN5O3S/c1-34(31,32)23-22-17(15-4-6-20(26-10-15)14-2-3-14)11-27-24(30(22)13-29-23)28-12-18-16-8-9-33-21(16)7-5-19(18)25/h4-7,10-11,13-14H,2-3,8-9,12H2,1H3,(H,27,28)
定義日:2019-09-11
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:8-(6-cyclopropylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine
KCE
KCE
表記:[(1~{S},2~{R})-1-[1-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-yl]-3-(4-~{tert}-butylphenyl)-2-methyl-propyl]diazane
組成式:C23 H30 N6 O2
SMILES:C[CH](Cc1ccc(cc1)C(C)(C)C)[CH](NN)c2nnnn2Cc3ccc4OCOc4c3
InChi:InChI=1S/C23H30N6O2/c1-15(11-16-5-8-18(9-6-16)23(2,3)4)21(25-24)22-26-27-28-29(22)13-17-7-10-19-20(12-17)31-14-30-19/h5-10,12,15,21,25H,11,13-14,24H2,1-4H3/t15-,21+/m1/s1
定義日:2019-05-13
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:[(1~{S},2~{R})-1-[1-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-yl]-3-(4-~{tert}-butylphenyl)-2-methyl-propyl]diazane
KFE
KFE
表記:(2~{S},3~{R},4~{S},5~{R})-~{N}-[5-(1-adamantylmethoxy)pentyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidine-2-carboxamide
組成式:C22 H38 N2 O5
SMILES:OC[CH]1N[CH]([CH](O)[CH]1O)C(=O)NCCCCCOCC23CC4CC(CC(C4)C2)C3
InChi:InChI=1S/C22H38N2O5/c25-12-17-19(26)20(27)18(24-17)21(28)23-4-2-1-3-5-29-13-22-9-14-6-15(10-22)8-16(7-14)11-22/h14-20,24-27H,1-13H2,(H,23,28)/t14-,15+,16-,17-,18+,19+,20-,22-/m1/s1
定義日:2019-05-20
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:(2~{S},3~{R},4~{S},5~{R})-~{N}-[5-(1-adamantylmethoxy)pentyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidine-2-carboxamide
KFT
KFT
表記:(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-~{N}-pentyl-pyrrolidine-2-carboxamide
組成式:C11 H22 N2 O4
SMILES:CCCCCNC(=O)[CH]1N[CH](CO)[CH](O)[CH]1O
InChi:InChI=1S/C11H22N2O4/c1-2-3-4-5-12-11(17)8-10(16)9(15)7(6-14)13-8/h7-10,13-16H,2-6H2,1H3,(H,12,17)/t7-,8+,9+,10-/m1/s1
定義日:2019-05-20
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-~{N}-pentyl-pyrrolidine-2-carboxamide
KFW
KFW
表記:(2~{S},3~{R})-2-(hydroxymethyl)piperidin-3-ol
組成式:C6 H13 N O2
SMILES:OC[CH]1NCCC[CH]1O
InChi:InChI=1S/C6H13NO2/c8-4-5-6(9)2-1-3-7-5/h5-9H,1-4H2/t5-,6+/m0/s1
定義日:2019-05-21
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:(2~{S},3~{R})-2-(hydroxymethyl)piperidin-3-ol
KG5
KG5
表記:(2~{R},3~{R},4~{R},5~{S})-1-[5-[[4-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
組成式:C27 H37 N O7
SMILES:OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCOCc2ccc(cc2)c3ccc4OCCCOc4c3
InChi:InChI=1S/C27H37NO7/c29-17-22-26(31)27(32)23(30)16-28(22)11-2-1-3-12-33-18-19-5-7-20(8-6-19)21-9-10-24-25(15-21)35-14-4-13-34-24/h5-10,15,22-23,26-27,29-32H,1-4,11-14,16-18H2/t22-,23+,26-,27-/m1/s1
定義日:2019-05-21
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:(2~{R},3~{R},4~{R},5~{S})-1-[5-[[4-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
KG8
KG8
表記:(5~{R},6~{R},7~{S},8~{S})-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
組成式:C17 H22 N2 O4
SMILES:OC[CH]1[CH](O)[CH](O)[CH](O)c2nc(CCCc3ccccc3)cn12
InChi:InChI=1S/C17H22N2O4/c20-10-13-14(21)15(22)16(23)17-18-12(9-19(13)17)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9,13-16,20-23H,4,7-8,10H2/t13-,14-,15+,16-/m1/s1
定義日:2019-05-21
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:(5~{R},6~{R},7~{S},8~{S})-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
KGB
KGB
表記:(2~{S},3~{S},4~{R})-2-(hydroxymethyl)-1-(2-phenylmethoxyethyl)piperidine-3,4,5-triol
組成式:C15 H23 N O5
SMILES:OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCOCc2ccccc2
InChi:InChI=1S/C15H23NO5/c17-9-12-14(19)15(20)13(18)8-16(12)6-7-21-10-11-4-2-1-3-5-11/h1-5,12-15,17-20H,6-10H2/t12-,13?,14-,15+/m0/s1
定義日:2019-05-21
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:(2~{S},3~{S},4~{R})-2-(hydroxymethyl)-1-(2-phenylmethoxyethyl)piperidine-3,4,5-triol
KGE
KGE
表記:(2~{S},3~{R})-2-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-3-ol
組成式:C6 H11 N O2
SMILES:OC[CH]1NCC=C[CH]1O
InChi:InChI=1S/C6H11NO2/c8-4-5-6(9)2-1-3-7-5/h1-2,5-9H,3-4H2/t5-,6+/m0/s1
定義日:2019-05-21
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:(2~{S},3~{R})-2-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-3-ol
KGZ
KGZ
表記:1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoranyl-piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
組成式:C28 H33 F N6 O2
SMILES:NC(=O)c1cn(nc1NC(=O)C2CC2)[C]3(CCN(C[CH]3F)Cc4ccc(cc4)C5=CCCCC5)CC#N
InChi:InChI=1S/C28H33FN6O2/c29-24-18-34(16-19-6-8-21(9-7-19)20-4-2-1-3-5-20)15-13-28(24,12-14-30)35-17-23(25(31)36)26(33-35)32-27(37)22-10-11-22/h4,6-9,17,22,24H,1-3,5,10-13,15-16,18H2,(H2,31,36)(H,32,33,37)/t24-,28+/m1/s1
定義日:2019-05-21
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoranyl-piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
KH5
KH5
表記:1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
組成式:C28 H30 N6 O2
SMILES:NC(=O)c1cn(nc1NC(=O)C2CC2)C3(CCN(CC3)Cc4ccc(cc4)c5ccccc5)CC#N
InChi:InChI=1S/C28H30N6O2/c29-15-12-28(34-19-24(25(30)35)26(32-34)31-27(36)23-10-11-23)13-16-33(17-14-28)18-20-6-8-22(9-7-20)21-4-2-1-3-5-21/h1-9,19,23H,10-14,16-18H2,(H2,30,35)(H,31,32,36)
定義日:2019-05-21
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
KH8
KH8
表記:1-[4-(cyanomethyl)-1-[(3-oxidanyl-4-phenyl-phenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
組成式:C28 H30 N6 O3
SMILES:NC(=O)c1cn(nc1NC(=O)C2CC2)C3(CCN(CC3)Cc4ccc(c(O)c4)c5ccccc5)CC#N
InChi:InChI=1S/C28H30N6O3/c29-13-10-28(34-18-23(25(30)36)26(32-34)31-27(37)21-7-8-21)11-14-33(15-12-28)17-19-6-9-22(24(35)16-19)20-4-2-1-3-5-20/h1-6,9,16,18,21,35H,7-8,10-12,14-15,17H2,(H2,30,36)(H,31,32,37)
定義日:2019-05-21
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:1-[4-(cyanomethyl)-1-[(3-oxidanyl-4-phenyl-phenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
KHE
KHE
表記:1-[(3~{R},4~{R})-4-(cyanomethyl)-3-fluoranyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
組成式:C28 H29 F N6 O2
SMILES:NC(=O)c1cn(nc1NC(=O)C2CC2)[C]3(CCN(C[CH]3F)Cc4ccc(cc4)c5ccccc5)CC#N
InChi:InChI=1S/C28H29FN6O2/c29-24-18-34(16-19-6-8-21(9-7-19)20-4-2-1-3-5-20)15-13-28(24,12-14-30)35-17-23(25(31)36)26(33-35)32-27(37)22-10-11-22/h1-9,17,22,24H,10-13,15-16,18H2,(H2,31,36)(H,32,33,37)/t24-,28+/m1/s1
定義日:2019-05-21
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:1-[(3~{R},4~{R})-4-(cyanomethyl)-3-fluoranyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
KHH
KHH
表記:methyl ~{N}-[4-aminocarbonyl-1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[(4-ethenyl-2-fluoranyl-5-oxidanyl-phenyl)methyl]-3-fluoranyl-piperidin-4-yl]pyrazol-3-yl]carbamate
組成式:C22 H24 F2 N6 O4
SMILES:COC(=O)Nc1nn(cc1C(N)=O)[C]2(CCN(C[CH]2F)Cc3cc(O)c(C=C)cc3F)CC#N
InChi:InChI=1S/C22H24F2N6O4/c1-3-13-8-16(23)14(9-17(13)31)10-29-7-5-22(4-6-25,18(24)12-29)30-11-15(19(26)32)20(28-30)27-21(33)34-2/h3,8-9,11,18,31H,1,4-5,7,10,12H2,2H3,(H2,26,32)(H,27,28,33)/t18-,22+/m1/s1
定義日:2019-05-21
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:methyl ~{N}-[4-aminocarbonyl-1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[(4-ethenyl-2-fluoranyl-5-oxidanyl-phenyl)methyl]-3-fluoranyl-piperidin-4-yl]pyrazol-3-yl]carbamate
KHK
KHK
表記:Ruthenium (bis-(phenanthroline)) (11-nitro-dipyridophenazine)
組成式:C42 H25 N9 O2 Ru
SMILES:[Ru].O=[N](=O)c1ccc2nc3c4cccnc4c5ncccc5c3nc2c1.c6cnc7c(c6)ccc8cccnc78.c9cnc%10c(c9)ccc%11cccnc%10%11
InChi:InChI=1S/C18H9N5O2.2C12H8N2.Ru/c24-23(25)10-5-6-13-14(9-10)22-18-12-4-2-8-20-16(12)15-11(17(18)21-13)3-1-7-19-15
定義日:2019-05-22
最終更新日:2020-07-03
公開日:2020-07-08
KHN
KHN
表記:Ruthenium (bis-(phenanthroline)) (10-nitro-dipyridophenazine)
組成式:C42 H26 N9 O2 Ru
SMILES:[Ru].[OH-][N+](=O)c1cccc2nc3c4cccnc4c5ncccc5c3nc12.c6cnc7c(c6)ccc8cccnc78.c9cnc%10c(c9)ccc%11cccnc%10%11
InChi:InChI=1S/C18H10N5O2.2C12H8N2.Ru/c24-23(25)13-7-1-6-12-18(13)22-17-11-5-3-9-20-15(11)14-10(16(17)21-12)4-2-8-19-14
定義日:2019-05-22
最終更新日:2020-07-03
公開日:2020-07-08
KHW
KHW
表記:[(1~{R})-1-[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]butyl]diazane
組成式:C12 H18 N6
SMILES:CCC[CH](NN)c1nnnn1Cc2ccccc2
InChi:InChI=1S/C12H18N6/c1-2-6-11(14-13)12-15-16-17-18(12)9-10-7-4-3-5-8-10/h3-5,7-8,11,14H,2,6,9,13H2,1H3/t11-/m1/s1
定義日:2019-05-22
最終更新日:2020-07-03
公開日:2020-07-08
識別子（ID）:[(1~{R})-1-[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]butyl]diazane

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件を2025-07-09に公開中

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