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GDQ
GDQ
表記:(1~{S},2~{R},3~{R},4~{R},6~{S})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol
組成式:C7 H13 N O3
SMILES:OC[CH]1C[CH]2N[CH]2[CH](O)[CH]1O
InChi:InChI=1S/C7H13NO3/c9-2-3-1-4-5(8-4)7(11)6(3)10/h3-11H,1-2H2/t3-,4+,5+,6-,7-/m1/s1
定義日:2018-09-12
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:(1~{S},2~{R},3~{R},4~{R},6~{S})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol
8UL
8UL
表記:1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidine-4-carboxylic acid
組成式:C23 H26 F N5 O3
SMILES:CC(C)[C]1(c2cc(F)cc(c2)N3CCC(CC3)C(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N
InChi:InChI=1S/C23H26FN5O3/c1-12(2)23(18(11-25)20(26)32-21-19(23)13(3)27-28-21)15-8-16(24)10-17(9-15)29-6-4-14(5-7-29)22(30)31/h8-10,12,14H,4-7,26H2,1-3H3,(H,27,28)(H,30,31)/t23-/m0/s1
定義日:2017-09-26
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidine-4-carboxylic acid
8UR
8UR
表記:2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]ethanoic acid
組成式:C25 H28 F3 N5 O3
SMILES:CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)N3CCC(CC3)CC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N
InChi:InChI=1S/C25H28F3N5O3/c1-13(2)24(19(12-29)22(30)36-23-21(24)14(3)31-32-23)16-9-17(25(26,27)28)11-18(10-16)33-6-4-15(5-7-33)8-20(34)35/h9-11,13,15H,4-8,30H2,1-3H3,(H,31,32)(H,34,35)/t24-/m0/s1
定義日:2017-09-26
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]ethanoic acid
8UU
8UU
表記:3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
組成式:C26 H30 F3 N5 O3
SMILES:CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)N3CCC(CC3)CCC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N
InChi:InChI=1S/C26H30F3N5O3/c1-14(2)25(20(13-30)23(31)37-24-22(25)15(3)32-33-24)17-10-18(26(27,28)29)12-19(11-17)34-8-6-16(7-9-34)4-5-21(35)36/h10-12,14,16H,4-9,31H2,1-3H3,(H,32,33)(H,35,36)/t25-/m0/s1
定義日:2017-09-26
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
9BL
9BL
表記:methyl (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,6-dimethylocta-2,6-dienoate
組成式:C19 H23 Cl O5
SMILES:COC(=O)C(C)=[C@H]CCC(=[C@H]Cc1c(c(C=O)c(C)c(Cl)c1O)O)C
InChi:InChI=1S/C19H23ClO5/c1-11(6-5-7-12(2)19(24)25-4)8-9-14-17(22)15(10-21)13(3)16(20)18(14)23/h7-8,10,22-23H,5-6,9H2,1-4H3/b11-8+,12-7+
定義日:2018-03-08
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:methyl (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,6-dimethylocta-2,6-dienoate
9BO
9BO
表記:(2S,3E,7E)-9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl acetate
組成式:C21 H27 Cl O5
SMILES:CC(=O)OC(C)C(C)=[C@H]CCC(=[C@H]Cc1c(c(C=O)c(C)c(Cl)c1O)O)C
InChi:InChI=1S/C21H27ClO5/c1-12(7-6-8-13(2)15(4)27-16(5)24)9-10-17-20(25)18(11-23)14(3)19(22)21(17)26/h8-9,11,15,25-26H,6-7,10H2,1-5H3/b12-9+,13-8+/t15-/m0/s1
定義日:2018-03-08
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:(2S,3E,7E)-9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl acetate
9BR
9BR
表記:3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde
組成式:C23 H31 Cl O3
SMILES:CC(C)=[C@H]CCC(C)=[C@H]CCC(=[C@H]Cc1c(c(C=O)c(C)c(Cl)c1O)O)C
InChi:InChI=1S/C23H31ClO3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(26)20(14-25)18(5)21(24)23(19)27/h8,10,12,14,26-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+
定義日:2018-03-08
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde
9BU
9BU
表記:(2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethylocta-2,6-dien-1-yl 2-methylpropanoate
組成式:C22 H29 Cl O5
SMILES:CC(C)C(=O)OC[C@H]=C(C)CCC(=CCc1c(c(C=O)c(C)c(Cl)c1O)O)C
InChi:InChI=1S/C22H29ClO5/c1-13(2)22(27)28-11-10-15(4)7-6-14(3)8-9-17-20(25)18(12-24)16(5)19(23)21(17)26/h8,10,12-13,25-26H,6-7,9,11H2,1-5H3/b14-8+,15-10+
定義日:2018-03-08
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:(2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethylocta-2,6-dien-1-yl 2-methylpropanoate
9BX
9BX
表記:3-chloro-4,6-dihydroxy-5-[(2Z,6Z,8E)-11-hydroxy-3,7,11-trimethyl-10-oxododeca-2,6,8-trien-1-yl]-2-methylbenzaldehyde
組成式:C23 H29 Cl O5
SMILES:CC(C)(C(C=CC(C)=[C@H]CCC(C)=[C@H]Cc1c(c(c(c(c1O)C=O)C)Cl)O)=O)O
InChi:InChI=1S/C23H29ClO5/c1-14(7-6-8-15(2)10-12-19(26)23(4,5)29)9-11-17-21(27)18(13-25)16(3)20(24)22(17)28/h8-10,12-13,27-29H,6-7,11H2,1-5H3/b12-10+,14-9-,15-8-
定義日:2018-03-08
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:3-chloro-4,6-dihydroxy-5-[(2Z,6Z,8E)-11-hydroxy-3,7,11-trimethyl-10-oxododeca-2,6,8-trien-1-yl]-2-methylbenzaldehyde
D0J
D0J
表記:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{9-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]nonyl}piperidine-3,4,5-triol
組成式:C19 H36 N4 O5
SMILES:C(N1CC(C(O)C(O)C1CO)O)CCCCCCCCn2cc(COC)nn2
InChi:InChI=1S/C19H36N4O5/c1-28-14-15-11-23(21-20-15)10-8-6-4-2-3-5-7-9-22-12-17(25)19(27)18(26)16(22)13-24/h11,16-19,24-27H,2-10,12-14H2,1H3/t16-,17+,18-,19-/m1/s1
定義日:2017-10-11
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{9-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]nonyl}piperidine-3,4,5-triol
E0M
E0M
表記:2-amino-7-(propan-2-yl)-3-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridin-5-one
組成式:C16 H14 N6 O2
SMILES:CC(C)c4ccc1c(C(c2c(O1)nc(c(c2)c3nnnn3)N)=O)c4
InChi:InChI=1S/C16H14N6O2/c1-7(2)8-3-4-12-9(5-8)13(23)10-6-11(15-19-21-22-20-15)14(17)18-16(10)24-12/h3-7H,1-2H3,(H2,17,18)(H,19,20,21,22)
定義日:2017-11-20
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:2-amino-7-(propan-2-yl)-3-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridin-5-one
E0P
E0P
表記:ethyl 2-amino-5-oxo-7-(propan-2-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylate
組成式:C18 H18 N2 O4
SMILES:CCOC(c3cc2C(=O)c1cc(C(C)C)ccc1Oc2nc3N)=O
InChi:InChI=1S/C18H18N2O4/c1-4-23-18(22)13-8-12-15(21)11-7-10(9(2)3)5-6-14(11)24-17(12)20-16(13)19/h5-9H,4H2,1-3H3,(H2,19,20)
定義日:2017-11-20
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:ethyl 2-amino-5-oxo-7-(propan-2-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylate
E0S
E0S
表記:2-amino-5-oxo-7-(propan-2-yl)-N-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxamide
組成式:C17 H15 N7 O3
SMILES:CC(C)c4ccc1c(C(c2c(O1)nc(c(c2)C(Nc3nnnn3)=O)N)=O)c4
InChi:InChI=1S/C17H15N7O3/c1-7(2)8-3-4-12-9(5-8)13(25)10-6-11(14(18)19-16(10)27-12)15(26)20-17-21-23-24-22-17/h3-7H,1-2H3,(H2,18,19)(H2,20,21,22,23,24,26)
定義日:2017-11-20
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:2-amino-5-oxo-7-(propan-2-yl)-N-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxamide
FOY
FOY
表記:1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2(1H)-one
組成式:C17 H16 N2 O2
SMILES:O=C2N(Cc1ccccc1)C=C(C=C2)c3c(C)onc3C
InChi:InChI=1S/C17H16N2O2/c1-12-17(13(2)21-18-12)15-8-9-16(20)19(11-15)10-14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3
定義日:2018-04-11
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2(1H)-one
FP7
FP7
表記:5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1H)-one
組成式:C19 H20 N2 O3
SMILES:c3cc(CN2C=C(c1c(C)noc1C)C=CC2=O)ccc3C(C)O
InChi:InChI=1S/C19H20N2O3/c1-12-19(14(3)24-20-12)17-8-9-18(23)21(11-17)10-15-4-6-16(7-5-15)13(2)22/h4-9,11,13,22H,10H2,1-3H3/t13-/m1/s1
定義日:2018-04-11
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1H)-one
FQ8
FQ8
表記:[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] [(2~{R},3~{R},4~{S})-2,3,4-tris(oxidanyl)-5-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentoxy]phosphoryl]oxy-pentyl] hydrogen phosphate
組成式:C15 H35 O22 P3
SMILES:OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
InChi:InChI=1S/C15H35O22P3/c16-1-7(17)13(23)9(19)3-34-39(29,30)36-5-11(21)15(25)12(22)6-37-40(31,32)35-4-10(20)14(24)8(18)2-33-38(26,27)28/h7-25H,1-6H2,(H,29,30)(H,31,32)(H2,26,27,28)/t7-,8-,9+,10+,11+,12-,13-,14-,15+/m0/s1
定義日:2018-07-23
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] [(2~{R},3~{R},4~{S})-2,3,4-tris(oxidanyl)-5-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentoxy]phosphoryl]oxy-pentyl] hydrogen phosphate
FSZ
FSZ
表記:1-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine
組成式:C13 H17 F3 N4
SMILES:NC(=N)Nc1cc(cc(c1)C(F)(F)F)C2CCNCC2
InChi:InChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20)
定義日:2018-07-25
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:1-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine
FWB
FWB
表記:3-[(2~{S})-2-azanylpropyl]-5-(trifluoromethyl)phenol
組成式:C10 H12 F3 N O
SMILES:C[CH](N)Cc1cc(O)cc(c1)C(F)(F)F
InChi:InChI=1S/C10H12F3NO/c1-6(14)2-7-3-8(10(11,12)13)5-9(15)4-7/h3-6,15H,2,14H2,1H3/t6-/m0/s1
定義日:2018-08-03
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:3-[(2~{S})-2-azanylpropyl]-5-(trifluoromethyl)phenol
DOJ
DOJ
表記:N-{(3S,4S)-1-benzyl-3-[(1S)-1-hydroxyethoxy]piperidin-4-yl}-N'-[3-(trifluoromethyl)phenyl]urea
組成式:C22 H26 F3 N3 O3
SMILES:FC(F)(F)c1cccc(c1)NC(=O)NC2C(OC(O)C)CN(CC2)Cc3ccccc3
InChi:InChI=1S/C22H26F3N3O3/c1-15(29)31-20-14-28(13-16-6-3-2-4-7-16)11-10-19(20)27-21(30)26-18-9-5-8-17(12-18)22(23,24)25/h2-9,12,15,19-20,29H,10-11,13-14H2,1H3,(H2,26,27,30)/t15-,19-,20-/m0/s1
定義日:2017-11-01
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:N-{(3S,4S)-1-benzyl-3-[(1S)-1-hydroxyethoxy]piperidin-4-yl}-N'-[3-(trifluoromethyl)phenyl]urea
DQD
DQD
表記:N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(1-propylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea
組成式:C24 H28 F3 N3 O3
SMILES:FC(F)(F)c1cccc(c1)NC(=O)N(C2CCN(CC2)CCC)Cc3ccc4c(c3)OCO4
InChi:InChI=1S/C24H28F3N3O3/c1-2-10-29-11-8-20(9-12-29)30(15-17-6-7-21-22(13-17)33-16-32-21)23(31)28-19-5-3-4-18(14-19)24(25,26)27/h3-7,13-14,20H,2,8-12,15-16H2,1H3,(H,28,31)
定義日:2017-11-01
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(1-propylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea
D4B
D4B
表記:[(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-oxidanylidene-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
組成式:C19 H18 N3 O7 P
SMILES:NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
InChi:InChI=1S/C19H18N3O7P/c1-2-12-3-5-13(6-4-12)7-8-14-10-22(19(24)21-18(14)20)17-9-15(23)16(29-17)11-28-30(25,26)27/h1,3-6,10,15-17,23H,9,11H2,(H2,20,21,24)(H2,25,26,27)/t15-,16+,17+/m0/s1
定義日:2017-12-19
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:[(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-oxidanylidene-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
EYH
EYH
表記:(4~{S})-4-(4-chloranyl-2-methyl-phenyl)-5-(5-chloranyl-2-methyl-phenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one
組成式:C28 H27 Cl2 N5 O3
SMILES:COc1ncc(c(OC)n1)c2nc3C(=O)N([CH](c4ccc(Cl)cc4C)c3n2C(C)C)c5cc(Cl)ccc5C
InChi:InChI=1S/C28H27Cl2N5O3/c1-14(2)34-24-22(32-25(34)20-13-31-28(38-6)33-26(20)37-5)27(36)35(21-12-18(30)8-7-15(21)3)23(24)19-10-9-17(29)11-16(19)4/h7-14,23H,1-6H3/t23-/m0/s1
定義日:2018-05-04
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:(4~{S})-4-(4-chloranyl-2-methyl-phenyl)-5-(5-chloranyl-2-methyl-phenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one
F4T
F4T
表記:methyl 4-(azepan-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoate
組成式:C21 H26 N2 O5 S
SMILES:COC(=O)c1ccc(N2CCCCCC2)c(N[S](=O)(=O)c3ccc(OC)cc3)c1
InChi:InChI=1S/C21H26N2O5S/c1-27-17-8-10-18(11-9-17)29(25,26)22-19-15-16(21(24)28-2)7-12-20(19)23-13-5-3-4-6-14-23/h7-12,15,22H,3-6,13-14H2,1-2H3
定義日:2018-05-31
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:methyl 4-(azepan-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoate
7QD
7QD
表記:(2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid
組成式:C7 H8 O8
SMILES:O=C(CC(CC(O)=O)(C(=O)O)O)C(=O)O
InChi:InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1
定義日:2016-11-29
最終更新日:2018-09-21
公開日:2018-09-26
識別子（ID）:(2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid
S0L
S0L
表記:4-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
組成式:C23 H21 N7 O
SMILES:N(c3cc(c1nncn1C2CC2)ccc3)C(=O)c4nccc(c4)n5cnc(c5)C6CC6
InChi:InChI=1S/C23H21N7O/c31-23(20-11-19(8-9-24-20)29-12-21(25-13-29)15-4-5-15)27-17-3-1-2-16(10-17)22-28-26-14-30(22)18-6-7-18/h1-3,8-15,18H,4-7H2,(H,27,31)
定義日:2018-07-13
最終更新日:2018-09-14
公開日:2018-09-19
識別子（ID）:4-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

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件を2024-08-21に公開中

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