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XGQ

XGQ
Name:	(Z)-4-(4-hydroxystyryl)benzoic acid
Formula:	C15 H12 O3
SMILES:	OC(=O)c1ccc(C=Cc2ccc(O)cc2)cc1
InChi:	InChI=1S/C15H12O3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10,16H,(H,17,18)
Synonyms:	4-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
Definition date:	2023-11-01
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	4-[(~{Z})-2-(4-hydroxyphenyl)ethenyl]benzoic acid

X1W

X1W
Name:	N5-[(3S,4R)-4-phenylmethoxypyrrolidin-3-yl]-N7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
Formula:	C27 H32 N6 O
SMILES:	CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CNC[CH]4OCc5ccccc5)nc12
InChi:	InChI=1S/C27H32N6O/c1-19(2)22-15-30-33-26(29-14-20-9-5-3-6-10-20)13-25(32-27(22)33)31-23-16-28-17-24(23)34-18-21-11-7-4-8-12-21/h3-13,15,19,23-24,28-29H,14,16-18H2,1-2H3,(H,31,32)/t23-,24+/m0/s1
Definition date:	2023-05-30
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	~{N}5-[(3~{S},4~{R})-4-phenylmethoxypyrrolidin-3-yl]-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine

ZKE

ZKE
Name:	Mevaldyl-Coenzyme A
Formula:	C27 H46 N7 O20 P3 S
SMILES:	O=C(O)CC(C)(O)CC(O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
InChi:	InChI=1S/C27H46N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,17,19-21,25,38-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,17-,19-,20-,21+,25-,27+/m1/s1
Synonyms:	(3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9,19,21-pentahydroxy-8,8,21-trimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphatricosan-23-oic acid (non-preferred name)
Definition date:	2023-06-27
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9,19,21-pentahydroxy-8,8,21-trimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphatricosan-23-oic acid (non-preferred name)

X2H

X2H
Name:	~{N}5-(6-azanylhexyl)-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
Formula:	C22 H32 N6
SMILES:	CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
InChi:	InChI=1S/C22H32N6/c1-17(2)19-16-26-28-21(25-15-18-10-6-5-7-11-18)14-20(27-22(19)28)24-13-9-4-3-8-12-23/h5-7,10-11,14,16-17,25H,3-4,8-9,12-13,15,23H2,1-2H3,(H,24,27)
Definition date:	2023-05-31
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	~{N}5-(6-azanylhexyl)-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine

XZK

XZK
Name:	N-(4-carbamoylphenyl)-2-chloro-5-nitrobenzamide
Formula:	C14 H10 Cl N3 O4
SMILES:	O=C(Nc1ccc(cc1)C(N)=O)c1cc(ccc1Cl)[N+]([O-])=O
InChi:	InChI=1S/C14H10ClN3O4/c15-12-6-5-10(18(21)22)7-11(12)14(20)17-9-3-1-8(2-4-9)13(16)19/h1-7H,(H2,16,19)(H,17,20)
Definition date:	2022-12-15
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	N-(4-carbamoylphenyl)-2-chloro-5-nitrobenzamide

XII

XII
Name:	(3R)-3,5,5-trihydroxy-3-methylpentanoic acid
Formula:	C6 H12 O5
SMILES:	OC(=O)CC(O)(C)CC(O)O
InChi:	InChI=1S/C6H12O5/c1-6(11,2-4(7)8)3-5(9)10/h4,7-8,11H,2-3H2,1H3,(H,9,10)/t6-/m1/s1
Definition date:	2023-06-06
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(3R)-3,5,5-trihydroxy-3-methylpentanoic acid

X2Z

X2Z
Name:	~{N}7-(phenylmethyl)-~{N}5-[(3~{S})-piperidin-3-yl]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
Formula:	C21 H28 N6
SMILES:	CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CCCNC4)nc12
InChi:	InChI=1S/C21H28N6/c1-15(2)18-14-24-27-20(23-12-16-7-4-3-5-8-16)11-19(26-21(18)27)25-17-9-6-10-22-13-17/h3-5,7-8,11,14-15,17,22-23H,6,9-10,12-13H2,1-2H3,(H,25,26)/t17-/m0/s1
Definition date:	2023-05-31
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	~{N}7-(phenylmethyl)-~{N}5-[(3~{S})-piperidin-3-yl]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine

XIJ

XIJ
Name:	4-(4-aminophenethyl)benzoic acid
Formula:	C15 H15 N O2
SMILES:	Nc1ccc(CCc2ccc(cc2)C(O)=O)cc1
InChi:	InChI=1S/C15H15NO2/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h3-10H,1-2,16H2,(H,17,18)
Synonyms:	4-[2-(4-aminophenyl)ethyl]benzoic acid
Definition date:	2023-11-02
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	4-[2-(4-aminophenyl)ethyl]benzoic acid

XIP

XIP
Name:	4-(4-aminostyryl)benzoic acid
Formula:	C15 H13 N O2
SMILES:	Nc1ccc(cc1)C=Cc2ccc(cc2)C(O)=O
InChi:	InChI=1S/C15H13NO2/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10H,16H2,(H,17,18)
Synonyms:	4-[2-(4-aminophenyl)ethenyl]benzoic acid
Definition date:	2023-11-02
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	4-[2-(4-aminophenyl)ethenyl]benzoic acid

XIT

XIT
Name:	4-(4-hydroxyphenethyl)benzoic acid
Formula:	C15 H14 O3
SMILES:	OC(=O)c1ccc(CCc2ccc(O)cc2)cc1
InChi:	InChI=1S/C15H14O3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h3-10,16H,1-2H2,(H,17,18)
Synonyms:	4-[2-(4-hydroxyphenyl)ethyl]benzoic acid
Definition date:	2023-11-02
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	4-[2-(4-hydroxyphenyl)ethyl]benzoic acid

X3Z

X3Z
Name:	(2S,3S)-3-[[7-[(2-bromophenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol
Formula:	C20 H26 Br N5 O3
SMILES:	CC(C)c1cnn2c(NCc3ccccc3Br)cc(N[CH](CO)[CH](O)CO)nc12
InChi:	InChI=1S/C20H26BrN5O3/c1-12(2)14-9-23-26-19(22-8-13-5-3-4-6-15(13)21)7-18(25-20(14)26)24-16(10-27)17(29)11-28/h3-7,9,12,16-17,22,27-29H,8,10-11H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
Definition date:	2023-05-31
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(2~{S},3~{S})-3-[[7-[(2-bromophenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol

X4F

X4F
Name:	(3R,4S)-4-[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol
Formula:	C20 H26 N6 O
SMILES:	CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CNC[CH]4O)nc12
InChi:	InChI=1S/C20H26N6O/c1-13(2)15-10-23-26-19(22-9-14-6-4-3-5-7-14)8-18(25-20(15)26)24-16-11-21-12-17(16)27/h3-8,10,13,16-17,21-22,27H,9,11-12H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
Definition date:	2023-05-31
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(3~{R},4~{S})-4-[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol

X4L

X4L
Name:	N7-(phenylmethyl)-3-propan-2-yl-N5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
Formula:	C20 H26 N6
SMILES:	CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CCNC4)nc12
InChi:	InChI=1S/C20H26N6/c1-14(2)17-13-23-26-19(22-11-15-6-4-3-5-7-15)10-18(25-20(17)26)24-16-8-9-21-12-16/h3-7,10,13-14,16,21-22H,8-9,11-12H2,1-2H3,(H,24,25)/t16-/m1/s1
Definition date:	2023-05-31
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	~{N}7-(phenylmethyl)-3-propan-2-yl-~{N}5-[(3~{R})-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine

X4Q

X4Q
Name:	N7-(phenylmethyl)-3-propan-2-yl-N5-[(3S)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
Formula:	C20 H26 N6
SMILES:	CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CCNC4)nc12
InChi:	InChI=1S/C20H26N6/c1-14(2)17-13-23-26-19(22-11-15-6-4-3-5-7-15)10-18(25-20(17)26)24-16-8-9-21-12-16/h3-7,10,13-14,16,21-22H,8-9,11-12H2,1-2H3,(H,24,25)/t16-/m0/s1
Definition date:	2023-05-31
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	~{N}7-(phenylmethyl)-3-propan-2-yl-~{N}5-[(3~{S})-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine

X50

X50
Name:	(3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
Formula:	C22 H30 N6 O2
SMILES:	CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C]4(O)CCNC[CH]4O)nc12
InChi:	InChI=1S/C22H30N6O2/c1-15(2)17-12-26-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)25-14-22(30)8-9-23-13-18(22)29/h3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,25,27)/t18-,22-/m1/s1
Definition date:	2023-05-31
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(3~{R},4~{R})-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol

X58

X58
Name:	(3S,4S)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
Formula:	C22 H30 N6 O2
SMILES:	CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C]4(O)CCNC[CH]4O)nc12
InChi:	InChI=1S/C22H30N6O2/c1-15(2)17-12-26-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)25-14-22(30)8-9-23-13-18(22)29/h3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,25,27)/t18-,22-/m0/s1
Definition date:	2023-05-31
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(3~{S},4~{S})-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol

VCL

VCL
Name:	3-(1~{H}-imidazol-4-yl)propyl ~{N}'-[(4-chlorophenyl)methyl]carbamimidothioate
Formula:	C14 H17 Cl N4 S
SMILES:	NC(SCCCc1c[nH]cn1)=NCc2ccc(Cl)cc2
InChi:	InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
Synonyms:	Clobenpropit
Definition date:	2023-07-14
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	3-(1~{H}-imidazol-4-yl)propyl ~{N}'-[(4-chlorophenyl)methyl]carbamimidothioate

ZQ6

ZQ6
Name:	(3~{R},4~{R})-4-[[[7-[(2-methoxyphenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
Formula:	C23 H32 N6 O2
SMILES:	COc1ccccc1CNc2cc(NC[CH]3CCNC[CH]3O)nc4n2ncc4C(C)C
InChi:	InChI=1S/C23H32N6O2/c1-15(2)18-13-27-29-22(26-12-17-6-4-5-7-20(17)31-3)10-21(28-23(18)29)25-11-16-8-9-24-14-19(16)30/h4-7,10,13,15-16,19,24,26,30H,8-9,11-12,14H2,1-3H3,(H,25,28)/t16-,19+/m1/s1
Definition date:	2023-06-30
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(3~{R},4~{R})-4-[[[7-[(2-methoxyphenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

Z6F

Z6F
Name:	(3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
Formula:	C19 H26 Cl F N4 O3
SMILES:	O=C(N1CCN(C)CC1)N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:	InChI=1S/C19H26ClFN4O3/c1-23-4-6-24(7-5-23)19(28)25-10-13(12-26)8-14(11-25)18(27)22-15-2-3-16(20)17(21)9-15/h2-3,9,13-14,26H,4-8,10-12H2,1H3,(H,22,27)/t13-,14+/m1/s1
Definition date:	2023-03-07
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide

Z7N

Z7N
Name:	(3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
Formula:	C21 H30 Cl F N4 O3
SMILES:	CC1CN(CC(C)N1C)C(=O)N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:	InChI=1S/C21H30ClFN4O3/c1-13-8-26(9-14(2)25(13)3)21(30)27-10-15(12-28)6-16(11-27)20(29)24-17-4-5-18(22)19(23)7-17/h4-5,7,13-16,28H,6,8-12H2,1-3H3,(H,24,29)/t13-,14+,15-,16+/m1/s1
Definition date:	2023-03-07
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide

YNZ

YNZ
Name:	(2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide
Formula:	C17 H23 N5 O2 S2
SMILES:	CC(C)(C)c1nc(cs1)c1sc(NC(=O)N2CCCC2C(N)=O)nc1C
InChi:	InChI=1S/C17H23N5O2S2/c1-9-12(10-8-25-14(20-10)17(2,3)4)26-15(19-9)21-16(24)22-7-5-6-11(22)13(18)23/h8,11H,5-7H2,1-4H3,(H2,18,23)(H,19,21,24)/t11-/m0/s1
Definition date:	2023-12-07
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide

YO4

YO4
Name:	2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid
Formula:	C27 H32 N2 O4
SMILES:	O=C(O)c1ccccc1NC(C)c1cc(C)cc2c1OC(=C(C)C2=O)N1CCC(C)(C)CC1
InChi:	InChI=1S/C27H32N2O4/c1-16-14-20(18(3)28-22-9-7-6-8-19(22)26(31)32)24-21(15-16)23(30)17(2)25(33-24)29-12-10-27(4,5)11-13-29/h6-9,14-15,18,28H,10-13H2,1-5H3,(H,31,32)/t18-/m1/s1
Definition date:	2023-12-07
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid

YOR

YOR
Name:	N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide
Formula:	C27 H23 N3 O3 S
SMILES:	Cc1ccccc1C1NC(=O)c2cc(NC3COC3)cc(NC(=O)c3csc4ccccc43)c21
InChi:	InChI=1S/C27H23N3O3S/c1-15-6-2-3-7-18(15)25-24-20(26(31)30-25)10-16(28-17-12-33-13-17)11-22(24)29-27(32)21-14-34-23-9-5-4-8-19(21)23/h2-11,14,17,25,28H,12-13H2,1H3,(H,29,32)(H,30,31)/t25-/m0/s1
Definition date:	2023-12-08
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide

U6R

U6R
Name:	3-cyclopropyl-4-(4-methoxyphenyl)-5-oxidanyl-pyrazolo[4,3-c]pyridine
Formula:	C16 H15 N3 O2
SMILES:	COc1ccc(cc1)c2n(O)ccc3nnc(C4CC4)c23
InChi:	InChI=1S/C16H15N3O2/c1-21-12-6-4-11(5-7-12)16-14-13(8-9-19(16)20)17-18-15(14)10-2-3-10/h4-10,20H,2-3H2,1H3
Definition date:	2023-08-30
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	3-cyclopropyl-4-(4-methoxyphenyl)-5-oxidanyl-pyrazolo[4,3-c]pyridine

OH9

OH9
Name:	beta-methyl-adenosine diphosphate
Formula:	C11 H17 N5 O10 P2
SMILES:	CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C11H17N5O10P2/c1-23-27(19,20)26-28(21,22)24-2-5-7(17)8(18)11(25-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,19,20)(H,21,22)(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Synonyms:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] methyl hydrogen phosphate
Definition date:	2022-09-07
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] methyl hydrogen phosphate

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