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5AE

5AE
Name:	4-amino-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one
Formula:	C8 H12 N4 O5
SMILES:	O=C1N=C(N=CN1C2OC(C(O)C2O)CO)N
InChi:	InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1
Synonyms:	5-azacytidine
Definition date:	2014-05-19
Last modified:	2021-03-01
Release date:	2014-06-25
Identifier:	4-amino-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one

5AL

5AL
Name:	5'-O-[(R)-{[(2S)-2-aminopropanoyl]oxy}(hydroxy)phosphoryl]adenosine
Formula:	C13 H19 N6 O8 P
SMILES:	O=P(OC(=O)C(N)C)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C13H19N6O8P/c1-5(14)13(22)27-28(23,24)25-2-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,2,14H2,1H3,(H,23,24)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1
Synonyms:	Alanyl Adenylate
Definition date:	2009-06-25
Last modified:	2021-03-01
Identifier:	5'-O-[(R)-{[(2S)-2-aminopropanoyl]oxy}(hydroxy)phosphoryl]adenosine

5AZ

5AZ
Name:	6-amino-1,3,5-triazin-2(1H)-one
Formula:	C3 H4 N4 O
SMILES:	NC1=NC=NC(=O)N1
InChi:	InChI=1S/C3H4N4O/c4-2-5-1-6-3(8)7-2/h1H,(H3,4,5,6,7,8)
Synonyms:	5-Azacytosine
Definition date:	2010-01-08
Last modified:	2021-03-01
Identifier:	6-azanyl-1H-1,3,5-triazin-2-one

5BQ

5BQ
Name:	2-[2-chloro-4-(methylsulfonyl)benzoyl]cyclohexane-1,3-dione
Formula:	C14 H13 Cl O5 S
SMILES:	O=C1C(C(CCC1)=O)C(=O)c2ccc(cc2Cl)S(=O)(C)=O
InChi:	InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
Synonyms:	Sulcotrione
Definition date:	2015-09-03
Last modified:	2021-03-01
Release date:	2016-09-07
Identifier:	2-[2-chloro-4-(methylsulfonyl)benzoyl]cyclohexane-1,3-dione

5DK

5DK
Name:	(E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-arginine
Formula:	C14 H22 N5 O7 P
SMILES:	c1(C)ncc(c(c1O)/C=N/C(CCCN/C(N)=N)C(O)=O)COP(O)(O)=O
InChi:	InChI=1S/C14H22N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h5-6,11,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b19-6+/t11-/m1/s1
Synonyms:	PLP-DArg
Definition date:	2015-09-09
Last modified:	2021-03-01
Release date:	2015-11-25
Identifier:	(E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-arginine

5DL

5DL
Name:	[(2S)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid
Formula:	C5 H10 N3 O4 P
SMILES:	n1cncn1CC(CP(O)(O)=O)O
InChi:	InChI=1S/C5H10N3O4P/c9-5(2-13(10,11)12)1-8-4-6-3-7-8/h3-5,9H,1-2H2,(H2,10,11,12)/t5-/m0/s1
Synonyms:	(S)-C348
Definition date:	2015-09-10
Last modified:	2021-03-01
Release date:	2016-09-28
Identifier:	[(2S)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid

5H1

5H1
Name:	1H-indol-5-ol
Formula:	C8 H7 N O
SMILES:	Oc1cc2c(cc1)ncc2
InChi:	InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H
Synonyms:	5-hydroxyindole
Definition date:	2009-01-20
Last modified:	2021-03-01
Identifier:	1H-indol-5-ol

5HY

5HY
Name:	[(4R)-2,5-dioxoimidazolidin-4-yl]acetic acid
Formula:	C5 H6 N2 O4
SMILES:	O=C1NC(=O)NC1CC(=O)O
InChi:	InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/t2-/m1/s1
Synonyms:	Hydantoin-5-acetic acid
Definition date:	2011-03-21
Last modified:	2021-03-01
Identifier:	[(4R)-2,5-dioxoimidazolidin-4-yl]acetic acid

VBD

VBD
Name:	(7S)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
Formula:	C20 H19 F2 N5 O2
SMILES:	c4(c(c(F)cc(Nc1ncc2c(n1)N(C(C(N2CC#C)=O)C)CC3CC3)c4)O)F
InChi:	InChI=1S/C20H19F2N5O2/c1-3-6-26-16-9-23-20(24-13-7-14(21)17(28)15(22)8-13)25-18(16)27(10-12-4-5-12)11(2)19(26)29/h1,7-9,11-12,28H,4-6,10H2,2H3,(H,23,24,25)/t11-/m0/s1
Definition date:	2020-07-22
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	(7S)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one

XEY

XEY
Name:	2-[3-(3,5-dichlorophenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile
Formula:	C23 H13 Cl2 N3 O
SMILES:	c1(cc(cc(c1)C4=CC(c2ccccc2C#N)=CN(c3cccnc3)C4=O)Cl)Cl
InChi:	InChI=1S/C23H13Cl2N3O/c24-18-8-16(9-19(25)11-18)22-10-17(21-6-2-1-4-15(21)12-26)14-28(23(22)29)20-5-3-7-27-13-20/h1-11,13-14H
Definition date:	2020-12-15
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	2-[3-(3,5-dichlorophenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile

XF1

XF1
Name:	2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile
Formula:	C26 H20 Cl N3 O2
SMILES:	C2=C(c1c(C#N)cccc1)C=C(C(=O)N2c3cccnc3)c4cc(cc(OCCC)c4)Cl
InChi:	InChI=1S/C26H20ClN3O2/c1-2-10-32-23-12-19(11-21(27)14-23)25-13-20(24-8-4-3-6-18(24)15-28)17-30(26(25)31)22-7-5-9-29-16-22/h3-9,11-14,16-17H,2,10H2,1H3
Definition date:	2020-12-15
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile

XF4

XF4
Name:	(5S)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(3H,5H)-dione
Formula:	C27 H19 Cl N4 O4
SMILES:	C2(N(c1cnccc1)C=C(C=C2c3cc(cc(c3)OCc4ccccc4)Cl)C=5C(=O)NC(NC=5)=O)=O
InChi:	InChI=1S/C27H19ClN4O4/c28-20-9-18(10-22(12-20)36-16-17-5-2-1-3-6-17)23-11-19(24-14-30-27(35)31-25(24)33)15-32(26(23)34)21-7-4-8-29-13-21/h1-15H,16H2,(H2,30,31,33,35)
Definition date:	2020-12-15
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(1H,3H)-dione

XF7

XF7
Name:	(5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione
Formula:	C27 H18 Cl2 N4 O4
SMILES:	C2(N(c1cnccc1)C=C(C=C2c3cc(cc(c3)OCc4ccccc4Cl)Cl)C=5C(=O)NC(=O)NC=5)=O
InChi:	InChI=1S/C27H18Cl2N4O4/c28-19-8-17(9-21(11-19)37-15-16-4-1-2-6-24(16)29)22-10-18(23-13-31-27(36)32-25(23)34)14-33(26(22)35)20-5-3-7-30-12-20/h1-14H,15H2,(H2,31,32,34,36)
Definition date:	2020-12-15
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(1H,3H)-dione

S4K

S4K
Name:	1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
Formula:	C31 H23 F2 N5 O3
SMILES:	CN1N(C(=O)C(=C1C)C(=O)Nc2ccc(Oc3ccnc4[nH]cc(c5ccccc5)c34)c(F)c2)c6ccc(F)cc6
InChi:	InChI=1S/C31H23F2N5O3/c1-18-27(31(40)38(37(18)2)22-11-8-20(32)9-12-22)30(39)36-21-10-13-25(24(33)16-21)41-26-14-15-34-29-28(26)23(17-35-29)19-6-4-3-5-7-19/h3-17H,1-2H3,(H,34,35)(H,36,39)
Synonyms:	~{N}-[3-fluoranyl-4-[(3-phenyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxidanylidene-pyrazole-4-carboxamide
Definition date:	2020-11-06
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	~{N}-[3-fluoranyl-4-[(3-phenyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxidanylidene-pyrazole-4-carboxamide

XFD

XFD
Name:	2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}benzonitrile
Formula:	C27 H20 Cl N3 O2
SMILES:	c1(c(cccc1)C#N)C5=CN(c2cnccc2)C(C(c3cc(cc(c3)OCC4CC4)Cl)=C5)=O
InChi:	InChI=1S/C27H20ClN3O2/c28-22-10-20(11-24(13-22)33-17-18-7-8-18)26-12-21(25-6-2-1-4-19(25)14-29)16-31(27(26)32)23-5-3-9-30-15-23/h1-6,9-13,15-16,18H,7-8,17H2
Definition date:	2020-12-15
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}benzonitrile

RQK

RQK
Name:	(2~{R})-2-oxidanyl-2-[(6~{S},9~{S},12~{S},15~{S},17~{S})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide
Formula:	C20 H29 N5 O9
SMILES:	C[CH]1C[CH]2N(C1)C(=O)C(=C)NC(=O)[CH](C)N(O)C(=O)[CH]([CH](O)C(N)=O)N(C)C(=O)[CH](C)OC2=O
InChi:	InChI=1S/C20H29N5O9/c1-8-6-12-20(32)34-11(4)18(30)23(5)13(14(26)15(21)27)19(31)25(33)10(3)16(28)22-9(2)17(29)24(12)7-8/h8,10-14,26,33H,2,6-7H2,1,3-5H3,(H2,21,27)(H,22,28)/t8-,10-,11-,12-,13-,14+/m0/s1
Definition date:	2020-10-20
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	(2~{R})-2-oxidanyl-2-[(6~{S},9~{S},12~{S},15~{S},17~{S})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide

X3S

X3S
Name:	4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide
Formula:	C19 H17 Cl F N5 O3 S
SMILES:	c1ccc(c(c1Cl)NC(Nc4cnn(c3cc(C(NC2COC2)=O)sc3C)c4)=O)F
InChi:	InChI=1S/C19H17ClFN5O3S/c1-10-15(5-16(30-10)18(27)23-12-8-29-9-12)26-7-11(6-22-26)24-19(28)25-17-13(20)3-2-4-14(17)21/h2-7,12H,8-9H2,1H3,(H,23,27)(H2,24,25,28)
Definition date:	2020-11-24
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide

X3V

X3V
Name:	4-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide
Formula:	C18 H16 Cl N5 O3 S
SMILES:	c2c(cc(C(NC1COC1)=O)s2)n4ncc(NC(Nc3c(cccc3)Cl)=O)c4
InChi:	InChI=1S/C18H16ClN5O3S/c19-14-3-1-2-4-15(14)23-18(26)22-11-6-20-24(7-11)13-5-16(28-10-13)17(25)21-12-8-27-9-12/h1-7,10,12H,8-9H2,(H,21,25)(H2,22,23,26)
Definition date:	2020-11-24
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	4-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide

X3Y

X3Y
Name:	4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide
Formula:	C18 H15 Cl F N5 O3 S
SMILES:	c4(n2ncc(NC(Nc1c(F)cccc1Cl)=O)c2)cc(C(NC3COC3)=O)sc4
InChi:	InChI=1S/C18H15ClFN5O3S/c19-13-2-1-3-14(20)16(13)24-18(27)23-10-5-21-25(6-10)12-4-15(29-9-12)17(26)22-11-7-28-8-11/h1-6,9,11H,7-8H2,(H,22,26)(H2,23,24,27)
Definition date:	2020-11-24
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide

T1K

T1K
Name:	2-[5-[ethyl(methyl)amino]imidazo[1,2-a]pyrimidin-7-yl]phenol
Formula:	C15 H16 N4 O
SMILES:	CCN(C)c1cc(nc2nccn12)c3ccccc3O
InChi:	InChI=1S/C15H16N4O/c1-3-18(2)14-10-12(11-6-4-5-7-13(11)20)17-15-16-8-9-19(14)15/h4-10,20H,3H2,1-2H3
Definition date:	2020-12-11
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	2-[5-[ethyl(methyl)amino]imidazo[1,2-a]pyrimidin-7-yl]phenol

RTJ

RTJ
Name:	(7R)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
Formula:	C20 H19 F2 N5 O2
SMILES:	c4(F)c(O)c(cc(Nc1nc2c(cn1)N(CC#C)C(=O)C(C)N2CC3CC3)c4)F
InChi:	InChI=1S/C20H19F2N5O2/c1-3-6-26-16-9-23-20(24-13-7-14(21)17(28)15(22)8-13)25-18(16)27(10-12-4-5-12)11(2)19(26)29/h1,7-9,11-12,28H,4-6,10H2,2H3,(H,23,24,25)/t11-/m1/s1
Definition date:	2020-02-25
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	(7R)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one

RUE

RUE
Name:	3-[[(3-Carboxyphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid
Formula:	C18 H18 N2 O6
SMILES:	ONC(=O)CN(Cc1cccc(c1)C(O)=O)Cc2cccc(c2)C(O)=O
InChi:	InChI=1S/C18H18N2O6/c21-16(19-26)11-20(9-12-3-1-5-14(7-12)17(22)23)10-13-4-2-6-15(8-13)18(24)25/h1-8,26H,9-11H2,(H,19,21)(H,22,23)(H,24,25)
Synonyms:	3-[[(3-carboxyphenyl)methyl-[2-(oxidanylamino)-2-oxidanylidene-ethyl]amino]methyl]benzoic acid
Definition date:	2020-10-20
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	3-[[(3-carboxyphenyl)methyl-[2-(oxidanylamino)-2-oxidanylidene-ethyl]amino]methyl]benzoic acid

T3W

T3W
Name:	2-(4-iodophenyl)-8~{H}-imidazo[1,2-c]pyrimidin-5-one
Formula:	C12 H8 I N3 O
SMILES:	Ic1ccc(cc1)c2cn3C(=O)N=CCc3n2
InChi:	InChI=1S/C12H8IN3O/c13-9-3-1-8(2-4-9)10-7-16-11(15-10)5-6-14-12(16)17/h1-4,6-7H,5H2
Definition date:	2020-12-14
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	2-(4-iodophenyl)-8~{H}-imidazo[1,2-c]pyrimidin-5-one

TJW

TJW
Name:	5-amino-N-(4-(((2S)-4-cyclohexyl-1-((1-(methylsulfonyl)piperidin-3-yl)amino)-1-oxobutan-2-yl)carbamoyl)benzyl)-1-phenyl-1H-pyrazole-4-carboxamide
Formula:	C34 H45 N7 O5 S
SMILES:	C[S](=O)(=O)N1CCC[CH](C1)NC(=O)[CH](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnn(c4N)c5ccccc5)cc3
InChi:	InChI=1S/C34H45N7O5S/c1-47(45,46)40-20-8-11-27(23-40)38-34(44)30(19-16-24-9-4-2-5-10-24)39-32(42)26-17-14-25(15-18-26)21-36-33(43)29-22-37-41(31(29)35)28-12-6-3-7-13-28/h3,6-7,12-15,17-18,22,24,27,30H,2,4-5,8-11,16,19-21,23,35H2,1H3,(H,36,43)(H,38,44)(H,39,42)/t27-,30-/m0/s1
Synonyms:	5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Definition date:	2020-12-23
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide

TJZ

TJZ
Name:	~{N}-[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]-4-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzamide
Formula:	C35 H44 N8 O4 S
SMILES:	C[S](=O)(=O)N1CCC[CH](C1)NC(=O)[CH](CCC2CCCCC2)NC(=O)c3ccc(CNc4ncnc5n(ncc45)c6ccccc6)cc3
InChi:	InChI=1S/C35H44N8O4S/c1-48(46,47)42-20-8-11-28(23-42)40-35(45)31(19-16-25-9-4-2-5-10-25)41-34(44)27-17-14-26(15-18-27)21-36-32-30-22-39-43(33(30)38-24-37-32)29-12-6-3-7-13-29/h3,6-7,12-15,17-18,22,24-25,28,31H,2,4-5,8-11,16,19-21,23H2,1H3,(H,40,45)(H,41,44)(H,36,37,38)/t28-,31+/m1/s1
Definition date:	2020-12-23
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	~{N}-[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]-4-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzamide

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