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2FO

2FO
Name:	(2Z,3Z)-2-[(2Z)-3-hydroxyprop-2-en-1-ylidene]-3-iminobutanedioic acid
Formula:	C7 H7 N O5
SMILES:	O=C(O)C(=[N@H])/C(=C/C=CO)/C(=O)O
InChi:	InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3,8-9H,(H,10,11)(H,12,13)/b3-1?,4-2-,8-5?
Definition date:	2013-10-09
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	(2Z,3Z)-2-[(2Z)-3-hydroxyprop-2-en-1-ylidene]-3-iminobutanedioic acid

J0V

J0V
Name:	1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid
Formula:	C19 H18 O6 S
SMILES:	c3c4c1c(c(C)c(o1)S(=O)(=O)O)C(=O)C(=O)c4c2c(C(C)(CCC2)C)c3
InChi:	InChI=1S/C19H18O6S/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24/h6-7H,4-5,8H2,1-3H3,(H,22,23,24)
Definition date:	2018-08-02
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid

QKW

QKW
Name:	(4-chlorophenyl)methyl pyridine-3-carboxylate
Formula:	C13 H10 Cl N O2
SMILES:	Clc1ccc(COC(=O)c2cccnc2)cc1
InChi:	InChI=1S/C13H10ClNO2/c14-12-5-3-10(4-6-12)9-17-13(16)11-2-1-7-15-8-11/h1-8H,9H2
Definition date:	2020-06-23
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	(4-chlorophenyl)methyl pyridine-3-carboxylate

QKZ

QKZ
Name:	2-(4-chlorophenyl)-~{N}-pyrimidin-2-yl-ethanamide
Formula:	C12 H10 Cl N3 O
SMILES:	Clc1ccc(CC(=O)Nc2ncccn2)cc1
InChi:	InChI=1S/C12H10ClN3O/c13-10-4-2-9(3-5-10)8-11(17)16-12-14-6-1-7-15-12/h1-7H,8H2,(H,14,15,16,17)
Definition date:	2020-06-23
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	2-(4-chlorophenyl)-~{N}-pyrimidin-2-yl-ethanamide

QL5

QL5
Name:	(2,5-dimethylphenyl) pyridine-4-carboxylate
Formula:	C14 H13 N O2
SMILES:	Cc1ccc(C)c(OC(=O)c2ccncc2)c1
InChi:	InChI=1S/C14H13NO2/c1-10-3-4-11(2)13(9-10)17-14(16)12-5-7-15-8-6-12/h3-9H,1-2H3
Definition date:	2020-06-23
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	(2,5-dimethylphenyl) pyridine-4-carboxylate

QM2

QM2
Name:	2-[6-(4-cyclopropylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
Formula:	C17 H14 N2 O2 S2
SMILES:	OC(=O)CSc1ncnc2cc(sc12)c3ccc(cc3)C4CC4
InChi:	InChI=1S/C17H14N2O2S2/c20-15(21)8-22-17-16-13(18-9-19-17)7-14(23-16)12-5-3-11(4-6-12)10-1-2-10/h3-7,9-10H,1-2,8H2,(H,20,21)
Definition date:	2020-06-29
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	2-[6-(4-cyclopropylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid

QXM

QXM
Name:	(5R,6Z)-5-(hydroperoxy-kappaO)-5-(hydroxy-kappaO)-6-iminocyclohexa-1,3-diene-1-carboxylato(2-)iron
Formula:	C7 H4 Fe N O5
SMILES:	C12(/C(C(C(=O)[O-])=CC=C1)=N)O[Fe+2]OO2
InChi:	InChI=1S/C7H6NO5.Fe/c8-5-4(6(9)10)2-1-3-7(5,11)13-12
Definition date:	2020-01-13
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	(5~{R})-6-azanylidene-1,2,4-trioxa-3$l^{2}-ferraspiro[4.5]deca-7,9-diene-7-carboxylic acid

Q62

Q62
Name:	~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-6-(prop-2-ynylamino)hexyl]-2,3-bis(oxidanyl)benzamide
Formula:	C23 H25 N3 O7
SMILES:	Oc1cccc(C(=O)NCCCC[CH](NC(=O)c2cccc(O)c2O)C(=O)NCC#C)c1O
InChi:	InChI=1S/C23H25N3O7/c1-2-12-24-23(33)16(26-22(32)15-8-6-11-18(28)20(15)30)9-3-4-13-25-21(31)14-7-5-10-17(27)19(14)29/h1,5-8,10-11,16,27-30H,3-4,9,12-13H2,(H,24,33)(H,25,31)(H,26,32)/t16-/m0/s1
Definition date:	2020-05-19
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-6-(prop-2-ynylamino)hexyl]-2,3-bis(oxidanyl)benzamide

QAN

QAN
Name:	(3~{R},4~{R})-~{N}-cyclohexyl-4-[[5-(furan-2-yl)-3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl]amino]-1-methyl-piperidine-3-carboxamide
Formula:	C26 H33 N5 O3
SMILES:	CN1CC[CH](Nc2ncc(c3occc3)c4C=C(C)C(=O)Nc24)[CH](C1)C(=O)NC5CCCCC5
InChi:	InChI=1S/C26H33N5O3/c1-16-13-18-19(22-9-6-12-34-22)14-27-24(23(18)30-25(16)32)29-21-10-11-31(2)15-20(21)26(33)28-17-7-4-3-5-8-17/h6,9,12-14,17,20-21H,3-5,7-8,10-11,15H2,1-2H3,(H,27,29)(H,28,33)(H,30,32)/t20-,21-/m1/s1
Definition date:	2020-06-01
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	(3~{R},4~{R})-~{N}-cyclohexyl-4-[[5-(furan-2-yl)-3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl]amino]-1-methyl-piperidine-3-carboxamide

QAZ

QAZ
Name:	(3R,4R)-N-cyclohexyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)piperidine-3-carboxamide
Formula:	C21 H29 N5 O2
SMILES:	CC1=Cc2ccnc(N[CH]3CCNC[CH]3C(=O)NC4CCCCC4)c2NC1=O
InChi:	InChI=1S/C21H29N5O2/c1-13-11-14-7-10-23-19(18(14)26-20(13)27)25-17-8-9-22-12-16(17)21(28)24-15-5-3-2-4-6-15/h7,10-11,15-17,22H,2-6,8-9,12H2,1H3,(H,23,25)(H,24,28)(H,26,27)/t16-,17-/m1/s1
Synonyms:	(3~{R},4~{R})-~{N}-cyclohexyl-4-[(3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl)amino]piperidine-3-carboxamide
Definition date:	2020-06-01
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	(3~{R},4~{R})-~{N}-cyclohexyl-4-[(3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl)amino]piperidine-3-carboxamide

QB8

QB8
Name:	~{N}-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]ethanamide
Formula:	C20 H17 N7 O
SMILES:	CC(=O)Nc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1
InChi:	InChI=1S/C20H17N7O/c1-12(28)23-16-3-2-13-6-7-26(17(13)8-16)18-9-19(24-15-4-5-15)27-20(25-18)14(10-21)11-22-27/h2-3,6-9,11,15,24H,4-5H2,1H3,(H,23,28)
Definition date:	2020-06-02
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	~{N}-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]ethanamide

QBE

QBE
Name:	~{N}-[5-[[3-cyano-7-(cyclopropylamino)-3~{H}-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]propanamide
Formula:	C20 H21 N7 O
SMILES:	CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C
InChi:	InChI=1S/C20H21N7O/c1-3-19(28)25-16-8-15(5-4-12(16)2)23-17-9-18(24-14-6-7-14)27-20(26-17)13(10-21)11-22-27/h4-5,8-9,11,14,24H,3,6-7H2,1-2H3,(H,23,26)(H,25,28)
Definition date:	2020-06-02
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]propanamide

QDQ

QDQ
Name:	~{N}-[2-[[(2~{S})-3-[[(2~{S})-3-[[1-[2-[2-[2-[4-[4-[5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazin-1-yl]-2-oxidanylidene-ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methylamino]-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-propyl]amino]-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2,3-bis(oxidanyl)benzamide
Formula:	C54 H62 F N13 O18
SMILES:	CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)COCCOCCn4cc(CNC(=O)[CH](CNC(=O)[CH](CNC(=O)CNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(O)c6O)NC(=O)c7cccc(O)c7O)nn4)c(F)c2
InChi:	InChI=1S/C54H62FN13O18/c1-30(69)56-23-33-28-68(54(83)86-33)32-11-12-40(37(55)21-32)65-13-15-66(16-14-65)45(74)29-85-20-19-84-18-17-67-27-31(63-64-67)22-58-52(81)39(62-51(80)36-7-4-10-43(72)48(36)77)25-59-53(82)38(61-50(79)35-6-3-9-42(71)47(35)76)24-57-44(73)26-60-49(78)34-5-2-8-41(70)46(34)75/h2-12,21,27,33,38-39,70-72,75-77H,13-20,22-26,28-29H2,1H3,(H,56,69)(H,57,73)(H,58,81)(H,59,82)(H,60,78)(H,61,79)(H,62,80)/t33?,38-,39-/m0/s1
Definition date:	2020-06-08
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	~{N}-[2-[[(2~{S})-3-[[(2~{S})-3-[[1-[2-[2-[2-[4-[4-[(5~{S})-5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazin-1-yl]-2-oxidanylidene-ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methylamino]-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-propyl]amino]-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2,3-bis(oxidanyl)benzamide

QDW

QDW
Name:	methoxymethyloxathiatetraazatetracyclodocosahexaenedione
Formula:	C18 H22 N4 O4 S
SMILES:	COc1ncc2cc1N[S](=O)(=O)CCN(C)Cc3ccc4OCCN2c4c3
InChi:	InChI=1S/C18H22N4O4S/c1-21-6-8-27(23,24)20-15-10-14(11-19-18(15)25-2)22-5-7-26-17-4-3-13(12-21)9-16(17)22/h3-4,9-11,20H,5-8,12H2,1-2H3
Definition date:	2020-06-08
Last modified:	2020-07-24
Release date:	2020-07-29

QF2

QF2
Name:	6-[[cyclopropyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]methyl]-1~{H}-pyrimidine-2,4-dione
Formula:	C17 H19 N3 O5
SMILES:	COc1cc(CN(CC2=CC(=O)NC(=O)N2)C3CC3)cc4OCOc14
InChi:	InChI=1S/C17H19N3O5/c1-23-13-4-10(5-14-16(13)25-9-24-14)7-20(12-2-3-12)8-11-6-15(21)19-17(22)18-11/h4-6,12H,2-3,7-9H2,1H3,(H2,18,19,21,22)
Definition date:	2020-06-12
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	6-[[cyclopropyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]methyl]-1~{H}-pyrimidine-2,4-dione

QGN

QGN
Name:	4,5-dimethyl-1~{H}-pyrazolo[3,4-c]pyridazin-3-amine
Formula:	C7 H9 N5
SMILES:	Cc1nnc2[nH]nc(N)c2c1C
InChi:	InChI=1S/C7H9N5/c1-3-4(2)9-11-7-5(3)6(8)10-12-7/h1-2H3,(H3,8,10,11,12)
Definition date:	2020-06-16
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	4,5-dimethyl-1~{H}-pyrazolo[3,4-c]pyridazin-3-amine

QGQ

QGQ
Name:	3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole
Formula:	C11 H13 N3 O S
SMILES:	Cc1onc(C)c1CSc2cc(C)ncn2
InChi:	InChI=1S/C11H13N3OS/c1-7-4-11(13-6-12-7)16-5-10-8(2)14-15-9(10)3/h4,6H,5H2,1-3H3
Definition date:	2020-06-16
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole

QHE

QHE
Name:	3-ethyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
Formula:	C12 H11 N3 S
SMILES:	CCc1nnc2scc(n12)c3ccccc3
InChi:	InChI=1S/C12H11N3S/c1-2-11-13-14-12-15(11)10(8-16-12)9-6-4-3-5-7-9/h3-8H,2H2,1H3
Definition date:	2020-06-17
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	3-ethyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole

N14

N14
Name:	5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
Formula:	C23 H29 F N8
SMILES:	C5CCn1c(c(cn1)c2c(cnc(n2)Nc3ccc(cn3)N4CCN(CC4)C)F)C(C5)C
InChi:	InChI=1S/C23H29FN8/c1-16-5-3-4-8-32-22(16)18(14-27-32)21-19(24)15-26-23(29-21)28-20-7-6-17(13-25-20)31-11-9-30(2)10-12-31/h6-7,13-16H,3-5,8-12H2,1-2H3,(H,25,26,28,29)/t16-/m0/s1
Definition date:	2019-04-29
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine

N1A

N1A
Name:	5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
Formula:	C23 H29 F N8
SMILES:	C5Cn1c(c(cn1)c2c(F)cnc(n2)Nc3ccc(cn3)N4CCN(CC4)C)C(C)CC5
InChi:	InChI=1S/C23H29FN8/c1-16-5-3-4-8-32-22(16)18(14-27-32)21-19(24)15-26-23(29-21)28-20-7-6-17(13-25-20)31-11-9-30(2)10-12-31/h6-7,13-16H,3-5,8-12H2,1-2H3,(H,25,26,28,29)/t16-/m1/s1
Definition date:	2019-04-29
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine

N1J

N1J
Name:	N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
Formula:	C25 H31 F N8
SMILES:	C6C1(CN(C1)c5ccc(Nc4ncc(F)c(c3c2n(CCCCC2C)nc3)n4)nc5)CN6CC
InChi:	InChI=1S/C25H31FN8/c1-3-32-13-25(14-32)15-33(16-25)18-7-8-21(27-10-18)30-24-28-12-20(26)22(31-24)19-11-29-34-9-5-4-6-17(2)23(19)34/h7-8,10-12,17H,3-6,9,13-16H2,1-2H3,(H,27,28,30,31)/t17-/m1/s1
Definition date:	2019-04-29
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine

FK3

FK3
Name:	(3~{S},3~{a}~{S},6~{a}~{R})-~{N}-[(2~{R},3~{S})-1-(cyclopropylamino)-2-oxidanyl-1-oxidanylidene-hexan-3-yl]-2-methanoyl-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide
Formula:	C18 H29 N3 O4
SMILES:	CCC[CH](NC(=O)[CH]1[CH]2CCC[CH]2CN1C=O)[CH](O)C(=O)NC3CC3
InChi:	InChI=1S/C18H29N3O4/c1-2-4-14(16(23)18(25)19-12-7-8-12)20-17(24)15-13-6-3-5-11(13)9-21(15)10-22/h10-16,23H,2-9H2,1H3,(H,19,25)(H,20,24)/t11-,13-,14-,15-,16+/m0/s1
Definition date:	2020-05-28
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	(3~{S},3~{a}~{S},6~{a}~{R})-~{N}-[(2~{R},3~{S})-1-(cyclopropylamino)-2-oxidanyl-1-oxidanylidene-hexan-3-yl]-2-methanoyl-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide

LV2

LV2
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-[4-(dimethylamino)-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C11 H18 N3 O8 P
SMILES:	CN(C)C1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
InChi:	InChI=1S/C11H18N3O8P/c1-13(2)7-3-4-14(11(17)12-7)10-9(16)8(15)6(22-10)5-21-23(18,19)20/h3-4,6,8-10,15-16H,5H2,1-2H3,(H2,18,19,20)/t6-,8-,9-,10-/m1/s1
Definition date:	2019-09-10
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-[4-(dimethylamino)-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

LXQ

LXQ
Name:	(3~{R})-1-ethanoylpyrrolidine-3-carboxylic acid
Formula:	C7 H11 N O3
SMILES:	CC(=O)N1CC[CH](C1)C(O)=O
InChi:	InChI=1S/C7H11NO3/c1-5(9)8-3-2-6(4-8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1
Definition date:	2019-09-27
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	(3~{R})-1-ethanoylpyrrolidine-3-carboxylic acid

U2V

U2V
Name:	5-({[4-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)phenyl]carbamoyl}amino)-N-hydroxypentanamide
Formula:	C23 H27 Cl F3 N5 O5 S
SMILES:	c1cc(NC(NCCCCC(NO)=O)=O)ccc1S(N3CCN(c2cc(cc(c2)C(F)(F)F)Cl)CC3)(=O)=O
InChi:	InChI=1S/C23H27ClF3N5O5S/c24-17-13-16(23(25,26)27)14-19(15-17)31-9-11-32(12-10-31)38(36,37)20-6-4-18(5-7-20)29-22(34)28-8-2-1-3-21(33)30-35/h4-7,13-15,35H,1-3,8-12H2,(H,30,33)(H2,28,29,34)
Definition date:	2020-04-10
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	5-({[4-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)phenyl]carbamoyl}amino)-N-hydroxypentanamide

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