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AF7

AF7
Name:	(3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours-12-en-23-oic acid
Formula:	C32 H48 O5
SMILES:	C45C(C3C(C=C2C1C(C)C(CCC1(C)CCC2(C)C3(C)CC4)C)=O)(C)CCC(C5(C)C(O)=O)OC(=O)C
InChi:	InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1
Definition date:	2017-07-14
Last modified:	2020-05-08
Release date:	2020-05-13
Identifier:	(3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours-12-en-23-oic acid

NV5

NV5
Name:	2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-~{N}-(4-pyridin-2-yloxyphenyl)ethanamide
Formula:	C23 H18 N6 O2 S
SMILES:	Cn1c2ccccc2c3nnc(SCC(=O)Nc4ccc(Oc5ccccn5)cc4)nc13
InChi:	InChI=1S/C23H18N6O2S/c1-29-18-7-3-2-6-17(18)21-22(29)26-23(28-27-21)32-14-19(30)25-15-9-11-16(12-10-15)31-20-8-4-5-13-24-20/h2-13H,14H2,1H3,(H,25,30)
Definition date:	2019-12-16
Last modified:	2020-05-08
Release date:	2020-05-13
Identifier:	2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-~{N}-(4-pyridin-2-yloxyphenyl)ethanamide

QMD

QMD
Name:	2-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[2,4,8-tris(oxidanylidene)-1,9-dihydropyrimido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxyprop-2-enoic acid
Formula:	C19 H20 N3 O12 P
SMILES:	C(C(O)C(CN2C=3C(=Cc1ccc(O)cc12)C(=O)NC(N=3)=O)O)(O)COP(O)(=O)OC(=C)C(O)=O
InChi:	InChI=1S/C19H20N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,13-15,23-26H,1,6-7H2,(H,28,29)(H,31,32)(H,21,27,30)/t13-,14+,15-/m0/s1
Definition date:	2019-11-20
Last modified:	2020-05-08
Release date:	2020-05-13
Identifier:	5-O-[(S)-[(1-carboxyethenyl)oxy](hydroxy)phosphoryl]-1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol

QR1

QR1
Name:	{3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-)
Formula:	C11 H24 B N2 O5
SMILES:	O=C(O)C2(CC1C[NH2+]CC1C2CCC[B-](O)(O)O)[NH3+]
InChi:	InChI=1S/C11H22BN2O5/c13-11(10(15)16)4-7-5-14-6-8(7)9(11)2-1-3-12(17,18)19/h7-9,14,17-19H,1-6,13H2,(H,15,16)/q-1/p+2/t7-,8+,9-,11-/m0/s1
Definition date:	2019-12-10
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	{3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-)

QR4

QR4
Name:	{3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-)
Formula:	C11 H24 B N2 O5
SMILES:	O=C(C1(C2C(CC1CCC[B-](O)(O)O)[NH2+]CC2)[NH3+])O
InChi:	InChI=1S/C11H22BN2O5/c13-11(10(15)16)7(2-1-4-12(17,18)19)6-9-8(11)3-5-14-9/h7-9,14,17-19H,1-6,13H2,(H,15,16)/q-1/p+2/t7-,8+,9+,11+/m0/s1
Definition date:	2019-12-10
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	{3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-)

QRA

QRA
Name:	3-[(5~{S},7~{S},8~{S})-8-azanyl-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
Formula:	C12 H24 B N2 O5
SMILES:	N1CCCC12CC(C(C(O)=O)(C2)N)CCC[B-](O)(O)O
InChi:	InChI=1S/C12H24BN2O5/c14-12(10(16)17)8-11(4-2-6-15-11)7-9(12)3-1-5-13(18,19)20/h9,15,18-20H,1-8,14H2,(H,16,17)/q-1/t9-,11-,12-/m0/s1
Definition date:	2019-12-11
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	{3-[(5S,7S,8S)-8-amino-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl}(trihydroxy)borate(1-)

QRJ

QRJ
Name:	{3-[(5R,7S,8S)-8-azaniumyl-8-carboxy-2-azaspiro[4.4]nonan-2-ium-7-yl]propyl}(trihydroxy)borate(1-)
Formula:	C12 H26 B N2 O5
SMILES:	OC(C2(CC1(C[NH2+]CC1)CC2CCC[B-](O)(O)O)[NH3+])=O
InChi:	InChI=1S/C12H24BN2O5/c14-12(10(16)17)7-11(3-5-15-8-11)6-9(12)2-1-4-13(18,19)20/h9,15,18-20H,1-8,14H2,(H,16,17)/q-1/p+2/t9-,11-,12-/m0/s1
Definition date:	2019-12-11
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	{3-[(5R,7S,8S)-8-azaniumyl-8-carboxy-2-azaspiro[4.4]nonan-2-ium-7-yl]propyl}(trihydroxy)borate(1-)

QT4

QT4
Name:	~{N}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]methyl]ethanamide
Formula:	C14 H17 B F2 N3 O
SMILES:	CC(=O)NCc1ccc2Cc3n(c(C)cc3C)[B](F)(F)n12
InChi:	InChI=1S/C14H17BF2N3O/c1-9-6-10(2)19-14(9)7-12-4-5-13(8-18-11(3)21)20(12)15(19,16)17/h4-6H,7-8H2,1-3H3,(H,18,21)
Definition date:	2019-12-17
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	~{N}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]methyl]ethanamide

QVY

QVY
Name:	1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol
Formula:	C15 H16 N2 O2
SMILES:	c23C(C1C(COCC1)O)n4c(c2cccc3)cnc4
InChi:	InChI=1S/C15H16N2O2/c18-14-8-19-6-5-12(14)15-11-4-2-1-3-10(11)13-7-16-9-17(13)15/h1-4,7,9,12,14-15,18H,5-6,8H2/t12-,14-,15-/m1/s1
Definition date:	2020-01-02
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol

K9K

K9K
Name:	(10aR)-2-(((1r,4R)-4-((2-aminoethyl)amino)cyclohexyl)methyl)-6-carboxy-4-hydroxy-4,10a-dihydro-10H-benzo[5,6][1,2]oxaborinino[2,3-b][1,4,2]oxazaborol-4-uide
Formula:	C19 H27 B N3 O5
SMILES:	NCCN[CH]1CC[CH](CC1)CC2=N[CH]3Cc4cccc(C(O)=O)c4O[B-]3(O)O2
InChi:	InChI=1S/C19H27BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17-23-16-11-13-2-1-3-15(19(24)25)18(13)28-20(16,26)27-17/h1-3,12,14,16,22,26H,4-11,21H2,(H,24,25)/q-1/t12-,14-,16-,20-/m0/s1
Definition date:	2019-05-08
Last modified:	2020-04-30
Release date:	2019-09-11
Identifier:	(7~{R})-5-[[4-(2-azanylethylamino)cyclohexyl]methyl]-3-oxidanyl-2,4-dioxa-6-aza-3-boranuidatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraene-13-carboxylic acid

LXM

LXM
Name:	[(3~{S},3~{a}~{S},8~{b}~{S})-3-(hydroxymethyl)-2,3,3~{a},8~{b}-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-phenyl-methanone
Formula:	C18 H17 N O3
SMILES:	OC[CH]1CN([CH]2[CH]1Oc3ccccc23)C(=O)c4ccccc4
InChi:	InChI=1S/C18H17NO3/c20-11-13-10-19(18(21)12-6-2-1-3-7-12)16-14-8-4-5-9-15(14)22-17(13)16/h1-9,13,16-17,20H,10-11H2/t13-,16-,17-/m0/s1
Definition date:	2019-03-15
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	[(3~{S},3~{a}~{S},8~{b}~{S})-3-(hydroxymethyl)-2,3,3~{a},8~{b}-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-phenyl-methanone

M0D

M0D
Name:	2-[(2R,5R,6S)-5-hydroxy-1,2,4,5,6,7-hexahydro-3H-2,6-methanoazocino[5,4-b]indol-3-yl]acetamide
Formula:	C16 H19 N3 O2
SMILES:	N4(C1CC(c3c(C1)c2c(cccc2)n3)C(C4)O)CC(N)=O
InChi:	InChI=1S/C16H19N3O2/c17-15(21)8-19-7-14(20)12-6-9(19)5-11-10-3-1-2-4-13(10)18-16(11)12/h1-4,9,12,14,18,20H,5-8H2,(H2,17,21)/t9-,12+,14-/m0/s1
Definition date:	2019-03-15
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	2-[(2R,5R,6S)-5-hydroxy-1,2,4,5,6,7-hexahydro-3H-2,6-methanoazocino[5,4-b]indol-3-yl]acetamide

R4J

R4J
Name:	[(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
Formula:	C23 H23 Cl2 N3 O4 S
SMILES:	c4(Cl)cc(c1ccnc2cc(C(CO)(CCl)O)sc12)c3OC(Cc3c4)C(N5CCNCC5)=O
InChi:	InChI=1S/C23H23Cl2N3O4S/c24-11-23(31,12-29)19-10-17-21(33-19)15(1-2-27-17)16-9-14(25)7-13-8-18(32-20(13)16)22(30)28-5-3-26-4-6-28/h1-2,7,9-10,18,26,29,31H,3-6,8,11-12H2/t18-,23+/m1/s1
Definition date:	2020-01-29
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	[(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone

C9R

C9R
Name:	~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]naphthalene-1-sulfonamide
Formula:	C25 H17 F2 N7 O3 S
SMILES:	COc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc6ccccc56)c4F
InChi:	InChI=1S/C25H17F2N7O3S/c1-37-25-17-11-15(12-28-24(17)30-31-25)20-13-34(33-29-20)23-18(26)9-10-19(22(23)27)32-38(35,36)21-8-4-6-14-5-2-3-7-16(14)21/h2-13,32H,1H3,(H,28,30,31)
Definition date:	2019-04-22
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]naphthalene-1-sulfonamide

U2Y

U2Y
Name:	{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid
Formula:	C10 H14 B N O3
SMILES:	N(C)(CC)C(=O)c1ccc(B(O)O)cc1
InChi:	InChI=1S/C10H14BNO3/c1-3-12(2)10(13)8-4-6-9(7-5-8)11(14)15/h4-7,14-15H,3H2,1-2H3
Definition date:	2020-04-10
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid

O1T

O1T
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
Formula:	C20 H24 Cl F N4 O9 P2
SMILES:	C[CH](Nc1cc(Cl)nc2n(ncc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)c4ccc(F)cc4
InChi:	InChI=1S/C20H24ClFN4O9P2/c1-10(11-2-4-12(22)5-3-11)24-14-6-16(21)25-19-13(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1
Definition date:	2020-01-21
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid

QP4

QP4
Name:	4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine
Formula:	C26 H23 F N4 O
SMILES:	c5(CCCOC)nc(c3c2CC(c1ccccc1)=Nc2ncc3)c(c4ccc(cc4)F)n5
InChi:	InChI=1S/C26H23FN4O/c1-32-15-5-8-23-30-24(18-9-11-19(27)12-10-18)25(31-23)20-13-14-28-26-21(20)16-22(29-26)17-6-3-2-4-7-17/h2-4,6-7,9-14H,5,8,15-16H2,1H3,(H,30,31)
Definition date:	2019-12-05
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine

QP7

QP7
Name:	3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol
Formula:	C25 H21 F N4 O
SMILES:	c5(nc(c1ccc(cc1)F)c(c4c2c(nc(c2)c3ccccc3)ncc4)n5)CCCO
InChi:	InChI=1S/C25H21FN4O/c26-18-10-8-17(9-11-18)23-24(30-22(29-23)7-4-14-31)19-12-13-27-25-20(19)15-21(28-25)16-5-2-1-3-6-16/h1-3,5-6,8-13,15,31H,4,7,14H2,(H,27,28)(H,29,30)
Definition date:	2019-12-05
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol

D8P

D8P
Name:	[(2S)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
Formula:	C12 H19 N3 O
SMILES:	c21CNCCC(N(c1nc(cc2)C)C)CO
InChi:	InChI=1S/C12H19N3O/c1-9-3-4-10-7-13-6-5-11(8-16)15(2)12(10)14-9/h3-4,11,13,16H,5-8H2,1-2H3/t11-/m0/s1
Definition date:	2017-10-23
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	[(2S)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol

M4H

M4H
Name:	5-oxidanyl-4-oxidanylidene-1-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]pyridine-3-carboxylic acid
Formula:	C19 H19 N3 O4
SMILES:	OC(=O)C1=CN(CC2(CCCC2)n3ccc4cccnc34)C=C(O)C1=O
InChi:	InChI=1S/C19H19N3O4/c23-15-11-21(10-14(16(15)24)18(25)26)12-19(6-1-2-7-19)22-9-5-13-4-3-8-20-17(13)22/h3-5,8-11,23H,1-2,6-7,12H2,(H,25,26)
Definition date:	2019-10-03
Last modified:	2020-04-10
Release date:	2020-04-15
Identifier:	5-oxidanyl-4-oxidanylidene-1-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]pyridine-3-carboxylic acid

KDZ

KDZ
Name:	(3~{R})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid
Formula:	C16 H16 B O5 S
SMILES:	OC(=O)c1cccc2C[CH](SCc3ccccc3)[B-](O)(O)Oc12
InChi:	InChI=1S/C16H16BO5S/c18-16(19)13-8-4-7-12-9-14(17(20,21)22-15(12)13)23-10-11-5-2-1-3-6-11/h1-8,14,20-21H,9-10H2,(H,18,19)/q-1/t14-/m0/s1
Definition date:	2019-05-14
Last modified:	2020-04-09
Release date:	2020-03-25
Identifier:	(4~{R})-3,3-bis(oxidanyl)-4-(phenylmethylsulfanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

KL8

KL8
Name:	(3~{S})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid
Formula:	C16 H16 B O5 S
SMILES:	OC(=O)c1cccc2C[CH](SCc3ccccc3)[B-](O)(O)Oc12
InChi:	InChI=1S/C16H16BO5S/c18-16(19)13-8-4-7-12-9-14(17(20,21)22-15(12)13)23-10-11-5-2-1-3-6-11/h1-8,14,20-21H,9-10H2,(H,18,19)/q-1/t14-/m1/s1
Definition date:	2019-06-04
Last modified:	2020-04-09
Release date:	2020-03-25
Identifier:	(4~{S})-3,3-bis(oxidanyl)-4-(phenylmethylsulfanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

KW8

KW8
Name:	(1~{S})-1-ethyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
Formula:	C13 H16 N2
SMILES:	CC[CH]1NCCc2c1[nH]c3ccccc23
InChi:	InChI=1S/C13H16N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-6,11,14-15H,2,7-8H2,1H3/t11-/m0/s1
Definition date:	2019-07-02
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(1~{S})-1-ethyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

KWH

KWH
Name:	(1~{S})-1-propyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
Formula:	C14 H18 N2
SMILES:	CCC[CH]1NCCc2c1[nH]c3ccccc23
InChi:	InChI=1S/C14H18N2/c1-2-5-13-14-11(8-9-15-13)10-6-3-4-7-12(10)16-14/h3-4,6-7,13,15-16H,2,5,8-9H2,1H3/t13-/m0/s1
Definition date:	2019-07-02
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(1~{S})-1-propyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

KWQ

KWQ
Name:	(1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
Formula:	C15 H20 N2
SMILES:	CC(C)C[CH]1NCCc2c1[nH]c3ccccc23
InChi:	InChI=1S/C15H20N2/c1-10(2)9-14-15-12(7-8-16-14)11-5-3-4-6-13(11)17-15/h3-6,10,14,16-17H,7-9H2,1-2H3/t14-/m0/s1
Definition date:	2019-07-02
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

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