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Z5Y
Z5Y
Name:(2E)-3-{1-cyclopropyl-7-[(1S)-1-(3,6-dichloro-2-fluorophenyl)ethoxy]naphthalen-2-yl}prop-2-enoic acid
Formula:C24 H19 Cl2 F O3
SMILES:Fc1c(Cl)ccc(Cl)c1C(C)Oc1cc2c(cc1)ccc(/C=C/C(=O)O)c2C1CC1
InChi:InChI=1S/C24H19Cl2FO3/c1-13(22-19(25)9-10-20(26)24(22)27)30-17-8-6-14-2-3-16(7-11-21(28)29)23(15-4-5-15)18(14)12-17/h2-3,6-13,15H,4-5H2,1H3,(H,28,29)/b11-7+/t13-/m0/s1
Definition date:2021-04-08
Last modified:2021-10-01
Release date:2021-10-06
Identifier:(2E)-3-{1-cyclopropyl-7-[(1S)-1-(3,6-dichloro-2-fluorophenyl)ethoxy]naphthalen-2-yl}prop-2-enoic acid
XOD
XOD
Name:(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(pyrimidin-2-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol
Formula:C23 H33 N5 O7
SMILES:N(C1C(O)C(C(C(C1)(CO)O)O)O)CCCCCCNc3c(cc(c2ncccn2)cc3)[N+](=O)[O-]
InChi:InChI=1S/C23H33N5O7/c29-14-23(33)13-17(19(30)20(31)21(23)32)25-9-4-2-1-3-8-24-16-7-6-15(12-18(16)28(34)35)22-26-10-5-11-27-22/h5-7,10-12,17,19-21,24-25,29-33H,1-4,8-9,13-14H2/t17-,19-,20+,21-,23-/m0/s1
Definition date:2020-12-22
Last modified:2021-10-01
Release date:2021-10-06
Identifier:(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(pyrimidin-2-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol
YR7
YR7
Name:2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide
Formula:C23 H39 F N6 O2
SMILES:OC1CCC(CC1)Nc1nc(NCCCC)ncc1C(=O)NC1CCN(CCCF)CC1
InChi:InChI=1S/C23H39FN6O2/c1-2-3-12-25-23-26-16-20(21(29-23)27-17-5-7-19(31)8-6-17)22(32)28-18-9-14-30(15-10-18)13-4-11-24/h16-19,31H,2-15H2,1H3,(H,28,32)(H2,25,26,27,29)/t17-,19-
Definition date:2021-03-25
Last modified:2021-10-01
Release date:2021-10-06
Identifier:2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide
5P9
5P9
Name:N-(5-chloropyridin-2-yl)-3-oxo-2,3-dihydro-1H-indene-1-carboxamide
Formula:C15 H11 Cl N2 O2
SMILES:Clc1ccc(NC(=O)[CH]2CC(=O)c3ccccc23)nc1
InChi:InChI=1S/C15H11ClN2O2/c16-9-5-6-14(17-8-9)18-15(20)12-7-13(19)11-4-2-1-3-10(11)12/h1-6,8,12H,7H2,(H,17,18,20)/t12-/m1/s1
Synonyms:(1~{R})-~{N}-(5-chloranylpyridin-2-yl)-3-oxidanylidene-1,2-dihydroindene-1-carboxamide
Definition date:2021-07-14
Last modified:2021-10-01
Release date:2021-10-06
Identifier:(1~{R})-~{N}-(5-chloranylpyridin-2-yl)-3-oxidanylidene-1,2-dihydroindene-1-carboxamide
5YY
5YY
Name:ethyl 2-(2-(4-azido-N-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)methyl)benzamido)acetamido)acetate
Formula:C34 H39 N8 O6
SMILES:CCOC(=O)CNC(=O)CN(Cc1ccc2nc(n(CC3CCOCC3)c2c1)C4=CN(C)C(=O)C(=C4)C)C(=O)c5ccc(cc5)N=[N+]=N
InChi:InChI=1S/C34H38N8O6/c1-4-48-31(44)17-36-30(43)21-41(34(46)25-6-8-27(9-7-25)38-39-35)18-24-5-10-28-29(16-24)42(19-23-11-13-47-14-12-23)32(37-28)26-15-22(2)33(45)40(3)20-26/h5-10,15-16,20,23,35H,4,11-14,17-19,21H2,1-3H3/p+1
Definition date:2021-07-20
Last modified:2021-10-01
Release date:2021-10-06
Identifier:azanylidene-[4-[[2-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methyl-[2-[(2-ethoxy-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]carbamoyl]phenyl]imino-azanium
5Z1
5Z1
Name:4-benzoyl-N-(2-(2-(2-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)(methyl)amino)ethoxy)ethoxy)ethyl)-N-(2-oxo-2-((2-(2-(prop-2-yn-1-yloxy)ethoxy)ethyl)amino)ethyl)benzamide
Formula:C50 H60 N6 O9
SMILES:CN(CCOCCOCCN(CC(=O)NCCOCCOCC#C)C(=O)c1ccc(cc1)C(=O)c2ccccc2)c3ccc4nc(n(CC5CCOCC5)c4c3)C6=CN(C)C(=O)C(=C6)C
InChi:InChI=1S/C50H60N6O9/c1-5-22-61-28-29-63-25-19-51-46(57)36-55(50(60)41-13-11-40(12-14-41)47(58)39-9-7-6-8-10-39)21-27-65-31-30-64-26-20-53(3)43-15-16-44-45(33-43)56(34-38-17-23-62-24-18-38)48(52-44)42-32-37(2)49(59)54(4)35-42/h1,6-16,32-33,35,38H,17-31,34,36H2,2-4H3,(H,51,57)
Definition date:2021-07-20
Last modified:2021-10-01
Release date:2021-10-06
Identifier:~{N}-[2-[2-[2-[[2-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]-methyl-amino]ethoxy]ethoxy]ethyl]-~{N}-[2-oxidanylidene-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethyl]-4-(phenylcarbonyl)benzamide
5Z4
5Z4
Name:ethyl 2-(2-(4-azido-N-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)methyl)-2,3,5,6-tetrafluorobenzamido)acetamido)acetate
Formula:C34 H35 F4 N8 O6
SMILES:CCOC(=O)CNC(=O)CN(Cc1ccc2nc(n(CC3CCOCC3)c2c1)C4=CN(C)C(=O)C(=C4)C)C(=O)c5c(F)c(F)c(N=[N+]=N)c(F)c5F
InChi:InChI=1S/C34H34F4N8O6/c1-4-52-25(48)13-40-24(47)17-45(34(50)26-27(35)29(37)31(42-43-39)30(38)28(26)36)14-20-5-6-22-23(12-20)46(15-19-7-9-51-10-8-19)32(41-22)21-11-18(2)33(49)44(3)16-21/h5-6,11-12,16,19,39H,4,7-10,13-15,17H2,1-3H3/p+1
Definition date:2021-07-20
Last modified:2021-10-01
Release date:2021-10-06
Identifier:azanylidene-[4-[[2-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methyl-[2-[(2-ethoxy-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]carbamoyl]-2,3,5,6-tetrakis(fluoranyl)phenyl]imino-azanium
8JI
8JI
Name:N-succinyl-L-phenylglycine
Formula:C12 H13 N O5
SMILES:O=C(O)CCC(=O)NC(C(=O)O)c1ccccc1
InChi:InChI=1S/C12H13NO5/c14-9(6-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/t11-/m0/s1
Definition date:2021-09-21
Last modified:2021-10-01
Release date:2021-10-06
Identifier:4-{[(S)-carboxy(phenyl)methyl]amino}-4-oxobutanoic acid
GQC
GQC
Name:1-(5-bromanylpyridin-3-yl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium
Formula:C22 H29 Br N3
SMILES:Cc1cccc(c1)[CH]2CC[CH](CC2)[NH+]3CCN(CC3)c4cncc(Br)c4
InChi:InChI=1S/C22H28BrN3/c1-17-3-2-4-19(13-17)18-5-7-21(8-6-18)25-9-11-26(12-10-25)22-14-20(23)15-24-16-22/h2-4,13-16,18,21H,5-12H2,1H3/p+1/t18-,21-
Definition date:2020-09-17
Last modified:2021-10-01
Release date:2021-10-06
Identifier:1-(5-bromanylpyridin-3-yl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium
JW9
JW9
Name:4-({methyl[(1R)-1-(naphthalen-1-yl)ethyl]amino}methyl)phenol
Formula:C20 H21 N O
SMILES:Oc1ccc(CN(C)C(C)c2cccc3ccccc32)cc1
InChi:InChI=1S/C20H21NO/c1-15(21(2)14-16-10-12-18(22)13-11-16)19-9-5-7-17-6-3-4-8-20(17)19/h3-13,15,22H,14H2,1-2H3/t15-/m1/s1
Definition date:2021-09-30
Last modified:2021-10-01
Release date:2021-10-06
Identifier:4-({methyl[(1R)-1-(naphthalen-1-yl)ethyl]amino}methyl)phenol
EKU
EKU
Name:1,3,5,8-tetrakis(oxidanyl)xanthen-9-one
Formula:C13 H8 O6
SMILES:Oc1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1
InChi:InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H
Definition date:2020-01-08
Last modified:2021-10-01
Release date:2021-10-06
Identifier:1,3,5,8-tetrakis(oxidanyl)xanthen-9-one
1S2
1S2
Name:4-chloranyl-6-[1,5-dimethyl-4-(phenylmethyl)pyrazol-3-yl]pyrimidin-2-amine
Formula:C16 H16 Cl N5
SMILES:Cn1nc(c(Cc2ccccc2)c1C)c3cc(Cl)nc(N)n3
InChi:InChI=1S/C16H16ClN5/c1-10-12(8-11-6-4-3-5-7-11)15(21-22(10)2)13-9-14(17)20-16(18)19-13/h3-7,9H,8H2,1-2H3,(H2,18,19,20)
Synonyms:inhibitor TDI10229
Definition date:2021-06-14
Last modified:2021-10-01
Release date:2021-10-06
Identifier:4-chloranyl-6-[1,5-dimethyl-4-(phenylmethyl)pyrazol-3-yl]pyrimidin-2-amine
QK2
QK2
Name:7-fluoranyl-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1~{H}-benzimidazol-2-one
Formula:C18 H24 F N3 O2
SMILES:Cc1cc(F)c2NC(=O)N(C3CCN(CC3)C4CCOCC4)c2c1
InChi:InChI=1S/C18H24FN3O2/c1-12-10-15(19)17-16(11-12)22(18(23)20-17)14-2-6-21(7-3-14)13-4-8-24-9-5-13/h10-11,13-14H,2-9H2,1H3,(H,20,23)
Definition date:2020-06-18
Last modified:2021-10-01
Release date:2021-10-06
Identifier:7-fluoranyl-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1~{H}-benzimidazol-2-one
QK8
QK8
Name:ethyl (4~{S})-4-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylate
Formula:C20 H35 N3 O3
SMILES:CCOC(=O)N1CCC[CH](CC1)N2CCC(CC2)C(=O)NC3(C)CCC3
InChi:InChI=1S/C20H35N3O3/c1-3-26-19(25)23-12-4-6-17(9-15-23)22-13-7-16(8-14-22)18(24)21-20(2)10-5-11-20/h16-17H,3-15H2,1-2H3,(H,21,24)/t17-/m0/s1
Definition date:2020-06-18
Last modified:2021-10-01
Release date:2021-10-06
Identifier:ethyl (4~{S})-4-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylate
QTU
QTU
Name:3-(thiophen-2-yl)propanoic acid
Formula:C7 H8 O2 S
SMILES:C(CCc1cccs1)(=O)O
InChi:InChI=1S/C7H8O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2,(H,8,9)
Definition date:2020-09-13
Last modified:2021-10-01
Release date:2021-10-06
Identifier:3-(thiophen-2-yl)propanoic acid
R2W
R2W
Name:4-(3-(3-phenoxypropyl)thioureido)benzenesulfonamide
Formula:C16 H19 N3 O3 S2
SMILES:N[S](=O)(=O)c1ccc(NC(=S)NCCCOc2ccccc2)cc1
InChi:InChI=1S/C16H19N3O3S2/c17-24(20,21)15-9-7-13(8-10-15)19-16(23)18-11-4-12-22-14-5-2-1-3-6-14/h1-3,5-10H,4,11-12H2,(H2,17,20,21)(H2,18,19,23)
Synonyms:1-(3-phenoxypropyl)-3-(4-sulfamoylphenyl)thiourea
Definition date:2020-08-26
Last modified:2021-10-01
Release date:2021-10-06
Identifier:1-(3-phenoxypropyl)-3-(4-sulfamoylphenyl)thiourea
R4H
R4H
Name:2-cycloheptyl-5-[4-methoxy-3-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one
Formula:C27 H34 N6 O3
SMILES:COc1ccc(cc1OCc2ccc(cc2)c3[nH]nnn3)[CH]4NN(C5CCCCCC5)C(=O)C4(C)C
InChi:InChI=1S/C27H34N6O3/c1-27(2)24(30-33(26(27)34)21-8-6-4-5-7-9-21)20-14-15-22(35-3)23(16-20)36-17-18-10-12-19(13-11-18)25-28-31-32-29-25/h10-16,21,24,30H,4-9,17H2,1-3H3,(H,28,29,31,32)/t24-/m1/s1
Definition date:2020-09-01
Last modified:2021-10-01
Release date:2021-10-06
Identifier:2-cycloheptyl-5-[4-methoxy-3-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one
R4T
R4T
Name:9-[(1~{R},3~{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)-3,12-bis(oxidanylidene)-3,12-bis(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
Formula:C20 H24 F2 N10 O8 P2 S2
SMILES:[NH3+]c1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](S)(=O)O[CH]4[CH]3F)n6cnc7c([NH3+])ncnc67
InChi:InChI=1S/C20H22F2N10O8P2S2/c21-9-13-7(37-19(9)31-5-29-11-15(23)25-3-27-17(11)31)1-35-41(33,43)40-14-8(2-36-42(34,44)39-13)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,33,43)(H,34,44)(H2,23,25,27)(H2,24,26,28)/t7-,8-,9-,10-,13-,14-,19-,20-,41-,42-/m1/s1
Definition date:2020-09-02
Last modified:2021-10-01
Release date:2021-10-06
Identifier:[9-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-17-(6-azaniumylpurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(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
R5Z
R5Z
Name:1-cycloheptyl-3-[4-methoxy-3-(2-phenylethoxy)phenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
Formula:C27 H34 N2 O3
SMILES:COc1ccc(cc1OC=Cc2ccccc2)[CH]3NN(C4CCCCCC4)C(=O)C3(C)C
InChi:InChI=1S/C27H34N2O3/c1-27(2)25(28-29(26(27)30)22-13-9-4-5-10-14-22)21-15-16-23(31-3)24(19-21)32-18-17-20-11-7-6-8-12-20/h6-8,11-12,15-19,22,25,28H,4-5,9-10,13-14H2,1-3H3/b18-17+/t25-/m1/s1
Synonyms:2-cycloheptyl-5-[4-methoxy-3-[(~{E})-2-phenylethenoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one
Definition date:2020-09-02
Last modified:2021-10-01
Release date:2021-10-06
Identifier:2-cycloheptyl-5-[4-methoxy-3-[(~{E})-2-phenylethenoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one
R8W
R8W
Name:7-propan-2-yl-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
Formula:C21 H20 N4 O2
SMILES:CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(Cn4cncn4)cc3
InChi:InChI=1S/C21H20N4O2/c1-13(2)16-4-3-5-17-18(20(21(26)27)24-19(16)17)15-8-6-14(7-9-15)10-25-12-22-11-23-25/h3-9,11-13,24H,10H2,1-2H3,(H,26,27)
Definition date:2020-09-18
Last modified:2021-10-01
Release date:2021-10-06
Identifier:7-propan-2-yl-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
R9K
R9K
Name:3-(2-chlorophenyl)-7-methyl-1~{H}-indole-2-carboxylic acid
Formula:C16 H12 Cl N O2
SMILES:Cc1cccc2c1[nH]c(C(O)=O)c2c3ccccc3Cl
InChi:InChI=1S/C16H12ClNO2/c1-9-5-4-7-11-13(10-6-2-3-8-12(10)17)15(16(19)20)18-14(9)11/h2-8,18H,1H3,(H,19,20)
Definition date:2020-09-21
Last modified:2021-10-01
Release date:2021-10-06
Identifier:3-(2-chlorophenyl)-7-methyl-1~{H}-indole-2-carboxylic acid
RBW
RBW
Name:3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
Formula:C20 H20 Cl N O4 S
SMILES:CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](C)(=O)=O)c(Cl)c3
InChi:InChI=1S/C20H20ClNO4S/c1-11(2)14-5-4-6-15-17(19(20(23)24)22-18(14)15)12-7-8-13(16(21)9-12)10-27(3,25)26/h4-9,11,22H,10H2,1-3H3,(H,23,24)
Definition date:2020-09-23
Last modified:2021-10-01
Release date:2021-10-06
Identifier:3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
RCK
RCK
Name:~{N}-[(2-fluorophenyl)methyl]-6-(morpholin-4-ylmethylsulfanyl)-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C25 H27 F N6 O S
SMILES:Fc1ccccc1CNc2nc(SCN3CCOCC3)nc4n(CCc5ccccc5)ncc24
InChi:InChI=1S/C25H27FN6OS/c26-22-9-5-4-8-20(22)16-27-23-21-17-28-32(11-10-19-6-2-1-3-7-19)24(21)30-25(29-23)34-18-31-12-14-33-15-13-31/h1-9,17H,10-16,18H2,(H,27,29,30)
Definition date:2020-09-24
Last modified:2021-10-01
Release date:2021-10-06
Identifier:~{N}-[(2-fluorophenyl)methyl]-6-(morpholin-4-ylmethylsulfanyl)-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
RDH
RDH
Name:3-[(1-Carboxyvinyl)oxy]benzoic acid
Formula:C10 H8 O5
SMILES:OC(=O)C(=C)Oc1cccc(c1)C(O)=O
InChi:InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)
Synonyms:3-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)oxybenzoic acid
Definition date:2020-09-25
Last modified:2021-10-01
Release date:2021-10-06
Identifier:3-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)oxybenzoic acid
RLW
RLW
Name:3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-1~{H}-pyrazol-5-one
Formula:C17 H22 N2 O3
SMILES:COc1ccc(cc1OC2CCCC2)C3=NNC(=O)C3(C)C
InChi:InChI=1S/C17H22N2O3/c1-17(2)15(18-19-16(17)20)11-8-9-13(21-3)14(10-11)22-12-6-4-5-7-12/h8-10,12H,4-7H2,1-3H3,(H,19,20)
Definition date:2020-10-08
Last modified:2021-10-01
Release date:2021-10-06
Identifier:3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-1~{H}-pyrazol-5-one

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