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81B
81B
Name:(cyclopentylamino)(oxo)acetic acid
Formula:C7 H11 N O3
SMILES:C(O)(C(NC1CCCC1)=O)=O
InChi:InChI=1S/C7H11NO3/c9-6(7(10)11)8-5-3-1-2-4-5/h5H,1-4H2,(H,8,9)(H,10,11)
Definition date:2018-02-23
Last modified:2019-01-25
Release date:2019-01-30
Identifier:(cyclopentylamino)(oxo)acetic acid
HVS
HVS
Name:(1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate
Formula:C13 H11 O4
SMILES:C(/c1ccccc1)(=CC(C)=[C@H]C(=O)C(O)=O)[O-]
InChi:InChI=1S/C13H12O4/c1-9(8-12(15)13(16)17)7-11(14)10-5-3-2-4-6-10/h2-8,14H,1H3,(H,16,17)/p-1/b9-8+,11-7-
Definition date:2018-07-26
Last modified:2019-01-25
Release date:2019-01-30
Identifier:(1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate
HX7
HX7
Name:N-{4-[(2S)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
Formula:C22 H30 Cl2 N2 O4 S
SMILES:CS(=O)(=O)Nc1ccc(cc1)OCC(O)CN(CCCC)CCc2cc(Cl)c(Cl)cc2
InChi:InChI=1S/C22H30Cl2N2O4S/c1-3-4-12-26(13-11-17-5-10-21(23)22(24)14-17)15-19(27)16-30-20-8-6-18(7-9-20)25-31(2,28)29/h5-10,14,19,25,27H,3-4,11-13,15-16H2,1-2H3/t19-/m0/s1
Definition date:2018-07-30
Last modified:2019-01-25
Release date:2019-01-30
Identifier:N-{4-[(2S)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
HXM
HXM
Name:N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propan-2-yl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
Formula:C21 H28 Cl2 N2 O4 S
SMILES:C(C)(N(CC(COc1ccc(cc1)NS(C)(=O)=O)O)CCc2cc(c(cc2)Cl)Cl)C
InChi:InChI=1S/C21H28Cl2N2O4S/c1-15(2)25(11-10-16-4-9-20(22)21(23)12-16)13-18(26)14-29-19-7-5-17(6-8-19)24-30(3,27)28/h4-9,12,15,18,24,26H,10-11,13-14H2,1-3H3/t18-/m0/s1
Definition date:2018-07-30
Last modified:2019-01-25
Release date:2019-01-30
Identifier:N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propan-2-yl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
HYS
HYS
Name:N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
Formula:C18 H22 Cl2 N2 O4 S
SMILES:c1(Cl)c(Cl)ccc(c1)CCNCC(COc2ccc(cc2)NS(=O)(=O)C)O
InChi:InChI=1S/C18H22Cl2N2O4S/c1-27(24,25)22-14-3-5-16(6-4-14)26-12-15(23)11-21-9-8-13-2-7-17(19)18(20)10-13/h2-7,10,15,21-23H,8-9,11-12H2,1H3/t15-/m0/s1
Definition date:2018-07-30
Last modified:2019-01-25
Release date:2019-01-30
Identifier:N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
HYY
HYY
Name:N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
Formula:C21 H28 Cl2 N2 O4 S
SMILES:c1cc(c(cc1CCN(CC(COc2ccc(cc2)NS(C)(=O)=O)O)CCC)Cl)Cl
InChi:InChI=1S/C21H28Cl2N2O4S/c1-3-11-25(12-10-16-4-9-20(22)21(23)13-16)14-18(26)15-29-19-7-5-17(6-8-19)24-30(2,27)28/h4-9,13,18,24,26H,3,10-12,14-15H2,1-2H3/t18-/m0/s1
Definition date:2018-07-30
Last modified:2019-01-25
Release date:2019-01-30
Identifier:N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
HZ4
HZ4
Name:N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](ethyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
Formula:C20 H26 Cl2 N2 O4 S
SMILES:c1c(cc(c(c1)Cl)Cl)CCN(CC)CC(O)COc2ccc(cc2)NS(=O)(=O)C
InChi:InChI=1S/C20H26Cl2N2O4S/c1-3-24(11-10-15-4-9-19(21)20(22)12-15)13-17(25)14-28-18-7-5-16(6-8-18)23-29(2,26)27/h4-9,12,17,23,25H,3,10-11,13-14H2,1-2H3/t17-/m0/s1
Definition date:2018-07-30
Last modified:2019-01-25
Release date:2019-01-30
Identifier:N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](ethyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
J3W
J3W
Name:methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[3-[(3~{R},6~{S},10~{Z})-3-oxidanyl-4,7-bis(oxidanylidene)-6-propan-2-yl-5,8-diazabicyclo[11.2.2]heptadeca-1(16),10,13(17),14-tetraen-3-yl]propyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate
Formula:C40 H53 N5 O6 S
SMILES:COC(=O)N[CH](C(=O)NN(CCC[C]1(O)Cc2ccc(CC=CCNC(=O)[CH](NC1=O)C(C)C)cc2)Cc3ccc(cc3)c4sccc4)C(C)(C)C
InChi:InChI=1S/C40H53N5O6S/c1-27(2)33-35(46)41-22-8-7-11-28-13-15-29(16-14-28)25-40(50,37(48)42-33)21-10-23-45(44-36(47)34(39(3,4)5)43-38(49)51-6)26-30-17-19-31(20-18-30)32-12-9-24-52-32/h7-9,12-20,24,27,33-34,50H,10-11,21-23,25-26H2,1-6H3,(H,41,46)(H,42,48)(H,43,49)(H,44,47)/b8-7-/t33-,34+,40+/m0/s1
Definition date:2019-01-21
Last modified:2019-01-25
Release date:2019-01-30
Identifier:methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[3-[(3~{R},6~{S},10~{Z})-3-oxidanyl-4,7-bis(oxidanylidene)-6-propan-2-yl-5,8-diazabicyclo[11.2.2]heptadeca-1(16),10,13(17),14-tetraen-3-yl]propyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate
J81
J81
Name:(5R,6S,7S)-5,6-dihydroxy-N-nonyl-7-(octanoylamino)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)
Formula:C31 H60 N2 O10
SMILES:CCCCCCCCCNC(CCCC(C(C(NC(CCCCCCC)=O)COC1C(C(C(C(O1)CO)O)O)O)O)O)=O
InChi:InChI=1S/C31H60N2O10/c1-3-5-7-9-10-12-14-19-32-25(36)18-15-16-23(35)27(38)22(33-26(37)17-13-11-8-6-4-2)21-42-31-30(41)29(40)28(39)24(20-34)43-31/h22-24,27-31,34-35,38-41H,3-21H2,1-2H3,(H,32,36)(H,33,37)/t22-,23+,24+,27-,28-,29-,30+,31-/m0/s1
Definition date:2018-01-17
Last modified:2019-01-25
Release date:2019-01-30
Identifier:(5R,6S,7S)-5,6-dihydroxy-N-nonyl-7-(octanoylamino)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)
A5U
A5U
Name:methyl (2S)-2-azanyl-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
Formula:C11 H22 N2 O4
SMILES:COC(=O)[CH](N)C(C)(C)NC(=O)OC(C)(C)C
InChi:InChI=1S/C11H22N2O4/c1-10(2,3)17-9(15)13-11(4,5)7(12)8(14)16-6/h7H,12H2,1-6H3,(H,13,15)/t7-/m1/s1
Definition date:2018-10-02
Last modified:2019-01-25
Release date:2019-01-30
Identifier:methyl (2~{S})-2-azanyl-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
9JR
9JR
Name:4-azanyl-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
Formula:C22 H30 N6 O2
SMILES:CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1
InChi:InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)
Definition date:2018-05-15
Last modified:2019-01-25
Release date:2019-01-30
Identifier:4-azanyl-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
9JU
9JU
Name:N-(adamantan-1-yl)-1-(5-hydroxypentyl)-4-methyl-5-phenyl-1H-pyrazole-3-carboxamide
Formula:C26 H35 N3 O2
SMILES:Cc1c(nn(CCCCCO)c1c2ccccc2)C(=O)NC34CC5CC(CC(C5)C3)C4
InChi:InChI=1S/C26H35N3O2/c1-18-23(25(31)27-26-15-19-12-20(16-26)14-21(13-19)17-26)28-29(10-6-3-7-11-30)24(18)22-8-4-2-5-9-22/h2,4-5,8-9,19-21,30H,3,6-7,10-17H2,1H3,(H,27,31)/t19-,20+,21-,26-
Definition date:2018-05-16
Last modified:2019-01-25
Release date:2019-01-30
Identifier:~{N}-(1-adamantyl)-4-methyl-1-(5-oxidanylpentyl)-5-phenyl-pyrazole-3-carboxamide
9K3
9K3
Name:1-{4-amino-2-[(ethylamino)methyl]-1H-imidazo[4,5-c]quinolin-1-yl}-2-methylpropan-2-ol
Formula:C17 H23 N5 O
SMILES:n1c(N)c3c(c2c1cccc2)n(CC(O)(C)C)c(CNCC)n3
InChi:InChI=1S/C17H23N5O/c1-4-19-9-13-21-14-15(22(13)10-17(2,3)23)11-7-5-6-8-12(11)20-16(14)18/h5-8,19,23H,4,9-10H2,1-3H3,(H2,18,20)
Definition date:2018-05-19
Last modified:2019-01-25
Release date:2019-01-30
Identifier:1-{4-amino-2-[(ethylamino)methyl]-1H-imidazo[4,5-c]quinolin-1-yl}-2-methylpropan-2-ol
9K9
9K9
Name:2-amino-9-[(2S,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-3,9-dihydro-6H-purin-6-one
Formula:C10 H12 N5 O7 P
SMILES:O=C1c2c(NC(=N1)N)n(cn2)C4C3OP(OC3C(O4)CO)(=O)O
InChi:InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
Definition date:2018-05-19
Last modified:2019-01-25
Release date:2019-01-30
Identifier:2-amino-9-[(2S,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-3,9-dihydro-6H-purin-6-one
96F
96F
Name:1,8-dihydroxy-2-[(4R)-4-hydroxy-4-methyl-3-oxohexanoyl]-3-methylanthracene-9,10-dione
Formula:C22 H20 O7
SMILES:CCC(O)(C(CC(c3c(cc2C(=O)c1cccc(c1C(c2c3O)=O)O)C)=O)=O)C
InChi:InChI=1S/C22H20O7/c1-4-22(3,29)15(25)9-14(24)16-10(2)8-12-18(20(16)27)21(28)17-11(19(12)26)6-5-7-13(17)23/h5-8,23,27,29H,4,9H2,1-3H3/t22-/m1/s1
Definition date:2018-01-24
Last modified:2019-01-25
Release date:2019-01-30
Identifier:1,8-dihydroxy-2-[(4R)-4-hydroxy-4-methyl-3-oxohexanoyl]-3-methylanthracene-9,10-dione
D0K
D0K
Name:6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{N}-pyridin-3-yl-pyridine-3-carboxamide
Formula:C21 H22 N6 O3
SMILES:CCNC(=O)Nc1cc(Nc2ccc(OC)cc2)c(cn1)C(=O)Nc3cccnc3
InChi:InChI=1S/C21H22N6O3/c1-3-23-21(29)27-19-11-18(25-14-6-8-16(30-2)9-7-14)17(13-24-19)20(28)26-15-5-4-10-22-12-15/h4-13H,3H2,1-2H3,(H,26,28)(H3,23,24,25,27,29)
Definition date:2017-12-14
Last modified:2019-01-25
Release date:2019-01-30
Identifier:6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{N}-pyridin-3-yl-pyridine-3-carboxamide
D4W
D4W
Name:4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol
Formula:C15 H11 Cl N2 O2
SMILES:Oc1ccc(c(O)c1)c2ccnn2c3ccccc3Cl
InChi:InChI=1S/C15H11ClN2O2/c16-12-3-1-2-4-14(12)18-13(7-8-17-18)11-6-5-10(19)9-15(11)20/h1-9,19-20H
Definition date:2017-12-21
Last modified:2019-01-25
Release date:2019-01-30
Identifier:4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol
DS8
DS8
Name:(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{S},4~{R},6~{R})-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
Formula:C13 H24 O7
SMILES:C[CH]1O[CH](C[CH]2C[CH](O)O[CH](CO)C2)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C13H24O7/c1-6-11(16)13(18)12(17)9(19-6)3-7-2-8(5-14)20-10(15)4-7/h6-18H,2-5H2,1H3/t6-,7+,8-,9-,10+,11+,12+,13+/m0/s1
Definition date:2018-01-29
Last modified:2019-01-25
Release date:2019-01-30
Identifier:(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{S},4~{R},6~{R})-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
DSQ
DSQ
Name:(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{R})-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
Formula:C13 H24 O8
SMILES:C[CH]1O[CH](C[CH]2C[CH](O)O[CH](CO)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C13H24O8/c1-5-10(16)13(19)12(18)7(20-5)2-6-3-9(15)21-8(4-14)11(6)17/h5-19H,2-4H2,1H3/t5-,6+,7-,8+,9+,10+,11-,12+,13+/m0/s1
Definition date:2018-01-29
Last modified:2019-01-25
Release date:2019-01-30
Identifier:(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{R})-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
AQ0
AQ0
Name:2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one
Formula:C19 H17 N3 O2
SMILES:c4c3c(c2OC(C1CCC(CC1)N=[N+]=[N-])=CC(=O)c2cc3)ccc4
InChi:InChI=1S/C19H17N3O2/c20-22-21-14-8-5-13(6-9-14)18-11-17(23)16-10-7-12-3-1-2-4-15(12)19(16)24-18/h1-4,7,10-11,13-14H,5-6,8-9H2/t13-,14+
Definition date:2018-11-15
Last modified:2019-01-25
Release date:2019-01-30
Identifier:2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one
E5N
E5N
Name:(2~{R})-2-methylpentanedioic acid
Formula:C6 H10 O4
SMILES:C[CH](CCC(O)=O)C(O)=O
InChi:InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1
Definition date:2018-02-20
Last modified:2019-01-25
Release date:2019-01-30
Identifier:(2~{R})-2-methylpentanedioic acid
EN4
EN4
Name:[cyclopentyl(hydroxy)amino](oxo)acetic acid
Formula:C7 H11 N O4
SMILES:C(C(=O)N(C1CCCC1)O)(O)=O
InChi:InChI=1S/C7H11NO4/c9-6(7(10)11)8(12)5-3-1-2-4-5/h5,12H,1-4H2,(H,10,11)
Definition date:2018-01-22
Last modified:2019-01-25
Release date:2019-01-30
Identifier:[cyclopentyl(hydroxy)amino](oxo)acetic acid
4P2
4P2
Name:(3aR,7S,10S,12R,24aR)-7-cyclopentyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-5,8-dioxo-1,2,3,3a,5,6,7,8,11,12,20,21,22,23,24,24a-hexadecahydro-10H-9,12-methanocyclopenta[18,19][1,10,3,6]dioxadiazacyclononadecino[12,11-b]quinoline-10-carboxamide
Formula:C41 H53 N5 O8 S
SMILES:O=S(=O)(NC(=O)C7(NC(=O)C1N2C(=O)C(NC(=O)OC5CCCC5CCCCCc3nc4c(cc3OC(C1)C2)cccc4)C6CCCC6)CC7/C=C)C8CC8
InChi:InChI=1S/C41H53N5O8S/c1-2-28-23-41(28,39(49)45-55(51,52)30-19-20-30)44-37(47)33-22-29-24-46(33)38(48)36(26-12-6-7-13-26)43-40(50)54-34-18-10-15-25(34)11-4-3-5-17-32-35(53-29)21-27-14-8-9-16-31(27)42-32/h2,8-9,14,16,21,25-26,28-30,33-34,36H,1,3-7,10-13,15,17-20,22-24H2,(H,43,50)(H,44,47)(H,45,49)/t25-,28-,29-,33+,34-,36+,41-/m1/s1
Definition date:2013-11-22
Last modified:2019-01-25
Release date:2019-01-30
Identifier:(3aR,7S,10S,12R,24aR)-7-cyclopentyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-5,8-dioxo-1,2,3,3a,5,6,7,8,11,12,20,21,22,23,24,24a-hexadecahydro-10H-9,12-methanocyclopenta[18,19][1,10,3,6]dioxadiazacyclononadecino[12,11-b]quinoline-10-carboxamide
F5S
F5S
Name:(1aR,2Z,4E,6E,14R,15aR)-9,11-dihydroxy-6-{[(4-methoxyphenyl)methoxy]imino}-14-methyl-1a,6,7,14,15,15a-hexahydro-12H-oxireno[e][2]benzoxacyclotetradecin-12-one
Formula:C26 H27 N O7
SMILES:C2/C(C=CC=CC1C(O1)CC(OC(c3c(O)cc(cc23)O)=O)C)=NOCc4ccc(OC)cc4
InChi:InChI=1S/C26H27NO7/c1-16-11-24-23(34-24)6-4-3-5-19(27-32-15-17-7-9-21(31-2)10-8-17)12-18-13-20(28)14-22(29)25(18)26(30)33-16/h3-10,13-14,16,23-24,28-29H,11-12,15H2,1-2H3/b5-3+,6-4-,27-19-/t16-,23-,24-/m1/s1
Definition date:2018-03-01
Last modified:2019-01-25
Release date:2019-01-30
Identifier:(1aR,2Z,4E,6E,14R,15aR)-9,11-dihydroxy-6-{[(4-methoxyphenyl)methoxy]imino}-14-methyl-1a,6,7,14,15,15a-hexahydro-12H-oxireno[e][2]benzoxacyclotetradecin-12-one
F9E
F9E
Name:[(2~{S})-2-[(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)methoxy]-3-oxidanyl-propyl] (2~{S})-2-azanyl-3-methyl-butanoate
Formula:C14 H22 N6 O5
SMILES:CC(C)[CH](N)C(=O)OC[CH](CO)OCn1cnc2C(=O)N=C(N)Nc12
InChi:InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8-,9-/m0/s1
Definition date:2018-06-13
Last modified:2019-01-25
Release date:2019-01-30
Identifier:[(2~{S})-2-[(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)methoxy]-3-oxidanyl-propyl] (2~{S})-2-azanyl-3-methyl-butanoate

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