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X3C

X3C
Name:	6-chloranyl-3-(2,5-dimethylpyrazol-3-yl)-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
Formula:	C21 H19 Cl N4 O5
SMILES:	Cn1nc(C)cc1N2C(=O)N(C)c3cc(c(Cl)cc3C2=O)C(=O)C4=C(O)CCCC4=O
InChi:	InChI=1S/C21H19ClN4O5/c1-10-7-17(25(3)23-10)26-20(30)12-8-13(22)11(9-14(12)24(2)21(26)31)19(29)18-15(27)5-4-6-16(18)28/h7-9,27H,4-6H2,1-3H3
Definition date:	2023-10-20
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	6-chloranyl-3-(2,5-dimethylpyrazol-3-yl)-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione

X6N

X6N
Name:	[(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-methoxy-4,6-bis(oxidanyl)oxan-3-yl] dihydrogen phosphate
Formula:	C7 H15 O9 P
SMILES:	CO[CH]1[CH](O)O[CH](CO)[CH](O[P](O)(O)=O)[CH]1O
InChi:	InChI=1S/C7H15O9P/c1-14-6-4(9)5(16-17(11,12)13)3(2-8)15-7(6)10/h3-10H,2H2,1H3,(H2,11,12,13)/t3-,4+,5-,6+,7?/m1/s1
Definition date:	2023-10-24
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	[(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-methoxy-4,6-bis(oxidanyl)oxan-3-yl] dihydrogen phosphate

WAW

WAW
Name:	N-{[(3S)-2-(3-fluoropyrazin-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1H-indazole-4-carboxamide
Formula:	C22 H19 F N6 O
SMILES:	Fc1nccnc1N1Cc2ccccc2CC1CNC(=O)c1cccc2[NH]ncc12
InChi:	InChI=1S/C22H19FN6O/c23-20-21(25-9-8-24-20)29-13-15-5-2-1-4-14(15)10-16(29)11-26-22(30)17-6-3-7-19-18(17)12-27-28-19/h1-9,12,16H,10-11,13H2,(H,26,30)(H,27,28)/t16-/m0/s1
Definition date:	2023-09-29
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	N-{[(3S)-2-(3-fluoropyrazin-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1H-indazole-4-carboxamide

0IL

0IL
Name:	(3R)-3-(tetradecanoyloxy)tetradecanoic acid
Formula:	C28 H54 O4
SMILES:	O=C(O)CC(OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCC
InChi:	InChI=1S/C28H54O4/c1-3-5-7-9-11-13-14-16-18-20-22-24-28(31)32-26(25-27(29)30)23-21-19-17-15-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)/t26-/m1/s1
Definition date:	2012-07-10
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(3R)-3-(tetradecanoyloxy)tetradecanoic acid

6CI

6CI
Name:	5-[3-(2-methoxy-5-oxidanyl-phenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-pyridine-3-carboxamide
Formula:	C22 H20 N4 O3
SMILES:	COc1ccc(O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
InChi:	InChI=1S/C22H20N4O3/c1-26(2)22(28)15-6-13(9-23-10-15)14-7-18-19(12-25-21(18)24-11-14)17-8-16(27)4-5-20(17)29-3/h4-12,27H,1-3H3,(H,24,25)
Definition date:	2023-02-06
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	5-[3-(2-methoxy-5-oxidanyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-pyridine-3-carboxamide

A1AJA

A1AJA
Name:	1-({(2P)-1-{(1R)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1H-1,3-benzimidazol-6-yl}methyl)-N-methyl-D-prolinamide
Formula:	C43 H42 Br Cl N6 O5 S
SMILES:	CS(=O)(=O)Nc1cc(NC(=O)CC(c2ccccc2Br)n2c3cc(CN4CCCC4C(=O)NC)ccc3nc2c2cccc(Oc3ccc(Cl)cc3)c2)c(C)cc1
InChi:	InChI=1S/C43H42BrClN6O5S/c1-27-13-17-31(49-57(3,54)55)24-37(27)47-41(52)25-39(34-10-4-5-11-35(34)44)51-40-22-28(26-50-21-7-12-38(50)43(53)46-2)14-20-36(40)48-42(51)29-8-6-9-33(23-29)56-32-18-15-30(45)16-19-32/h4-6,8-11,13-20,22-24,38-39,49H,7,12,21,25-26H2,1-3H3,(H,46,53)(H,47,52)
Definition date:	2024-04-02
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	1-({(2P)-1-{(1R)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1H-1,3-benzimidazol-6-yl}methyl)-N-methyl-D-prolinamide

A1AJB

A1AJB
Name:	(1P)-N~3'~-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-N~3~,N~3~-diethyl-4-fluoro-5'-{[4-(4-phenylbutyl)piperazin-1-yl]methyl}[1,1'-biphenyl]-3,3'-dicarboxamide
Formula:	C43 H58 F N5 O3
SMILES:	CCN(CC)C(=O)c1cc(ccc1F)c1cc(cc(c1)C(=O)NC(CC1CCCCC1)C(=O)NC)CN1CCN(CCCCc2ccccc2)CC1
InChi:	InChI=1S/C43H58FN5O3/c1-4-49(5-2)43(52)38-30-35(19-20-39(38)44)36-26-34(31-48-24-22-47(23-25-48)21-13-12-16-32-14-8-6-9-15-32)27-37(29-36)41(50)46-40(42(51)45-3)28-33-17-10-7-11-18-33/h6,8-9,14-15,19-20,26-27,29-30,33,40H,4-5,7,10-13,16-18,21-25,28,31H2,1-3H3,(H,45,51)(H,46,50)
Definition date:	2024-04-02
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(1P)-N~3'~-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-N~3~,N~3~-diethyl-4-fluoro-5'-{[4-(4-phenylbutyl)piperazin-1-yl]methyl}[1,1'-biphenyl]-3,3'-dicarboxamide

A1APF

A1APF
Name:	(5P)-2-amino-5-(1-methyl-1H-pyrazol-4-yl)-N-{(1R,2S)-2-[(4'-{2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl}[1,1'-biphenyl]-4-yl)methoxy]cyclopentyl}pyridine-3-carboxamide
Formula:	C37 H45 N7 O3
SMILES:	Cn1cc(cn1)c1cnc(N)c(c1)C(=O)NC1CCCC1OCc1ccc(cc1)c1ccc(cc1)C(C)(C)N1CCN(CC=O)CC1
InChi:	InChI=1S/C37H45N7O3/c1-37(2,44-17-15-43(16-18-44)19-20-45)31-13-11-28(12-14-31)27-9-7-26(8-10-27)25-47-34-6-4-5-33(34)41-36(46)32-21-29(22-39-35(32)38)30-23-40-42(3)24-30/h7-14,20-24,33-34H,4-6,15-19,25H2,1-3H3,(H2,38,39)(H,41,46)/t33-,34+/m1/s1
Definition date:	2024-04-22
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(5P)-2-amino-5-(1-methyl-1H-pyrazol-4-yl)-N-{(1R,2S)-2-[(4'-{2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl}[1,1'-biphenyl]-4-yl)methoxy]cyclopentyl}pyridine-3-carboxamide

A1AVU

A1AVU
Name:	(3S)-4-fluoro-L-valine
Formula:	C5 H10 F N O2
SMILES:	CC(CF)C(N)C(=O)O
InChi:	InChI=1S/C5H10FNO2/c1-3(2-6)4(7)5(8)9/h3-4H,2,7H2,1H3,(H,8,9)/t3-,4+/m1/s1
Definition date:	2024-06-24
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(3S)-4-fluoro-L-valine

A1BA2

A1BA2
Name:	(6R)-3,4-dichloro-6-hydroxycyclohex-3-en-1-one
Formula:	C6 H6 Cl2 O2
SMILES:	ClC=1CC(=O)C(O)CC=1Cl
InChi:	InChI=1S/C6H6Cl2O2/c7-3-1-5(9)6(10)2-4(3)8/h5,9H,1-2H2/t5-/m1/s1
Definition date:	2024-09-26
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(6R)-3,4-dichloro-6-hydroxycyclohex-3-en-1-one

A1BB6

A1BB6
Name:	3-chloro-6-(4-methylpiperazin-1-yl)-4-(pyridin-4-yl)pyridazine
Formula:	C14 H16 Cl N5
SMILES:	CN1CCN(CC1)c1nnc(Cl)c(c1)c1ccncc1
InChi:	InChI=1S/C14H16ClN5/c1-19-6-8-20(9-7-19)13-10-12(14(15)18-17-13)11-2-4-16-5-3-11/h2-5,10H,6-9H2,1H3
Definition date:	2024-10-03
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	3-chloro-6-(4-methylpiperazin-1-yl)-4-(pyridin-4-yl)pyridazine

A1BB7

A1BB7
Name:	4-(pyridin-4-yl)pyridazine
Formula:	C9 H7 N3
SMILES:	c1cc(ccn1)c1cnncc1
InChi:	InChI=1S/C9H7N3/c1-4-10-5-2-8(1)9-3-6-11-12-7-9/h1-7H
Definition date:	2024-10-03
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	4-(pyridin-4-yl)pyridazine

A1D5Y

A1D5Y
Name:	(1~{S})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol
Formula:	C19 H24 N2 O S
SMILES:	C[CH](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1
InChi:	InChI=1S/C19H24N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13-14,22H,6,11-12H2,1-3H3/t14-/m0/s1
Definition date:	2024-02-04
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(1~{S})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol

A1D5Z

A1D5Z
Name:	(1~{R})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol
Formula:	C19 H24 N2 O S
SMILES:	C[CH](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1
InChi:	InChI=1S/C19H24N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13-14,22H,6,11-12H2,1-3H3/t14-/m1/s1
Definition date:	2024-02-04
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(1~{R})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol

A1A4M

A1A4M
Name:	(2M,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-[(2R)-1,1,1-trifluoropropan-2-yl]phthalazin-1(2H)-one
Formula:	C23 H21 F4 N5 O3
SMILES:	FC(F)(F)C(C)C1=NN(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O
InChi:	InChI=1S/C23H21F4N5O3/c1-4-30-19(11-33)28-32(22(30)35)18-10-14-15(9-16(18)24)21(34)31(17-8-6-5-7-12(17)2)29-20(14)13(3)23(25,26)27/h5-10,13,33H,4,11H2,1-3H3/t13-/m1/s1
Definition date:	2024-09-04
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(2M,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-[(2R)-1,1,1-trifluoropropan-2-yl]phthalazin-1(2H)-one

A1A4N

A1A4N
Name:	(2M,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)phthalazin-1(2H)-one
Formula:	C23 H24 F N5 O3
SMILES:	CC(C)C1=NN(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O
InChi:	InChI=1S/C23H24FN5O3/c1-5-27-20(12-30)25-29(23(27)32)19-11-15-16(10-17(19)24)22(31)28(26-21(15)13(2)3)18-9-7-6-8-14(18)4/h6-11,13,30H,5,12H2,1-4H3
Definition date:	2024-09-04
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(2M,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)phthalazin-1(2H)-one

A1A4O

A1A4O
Name:	(3S,7P)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6-fluoro-3-(2-methylphenyl)-1-(propan-2-yl)-2,3-dihydroquinolin-4(1H)-one
Formula:	C24 H27 F N4 O3
SMILES:	CC(C)N1CC(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O
InChi:	InChI=1S/C24H27FN4O3/c1-5-27-22(13-30)26-29(24(27)32)21-11-20-17(10-19(21)25)23(31)18(12-28(20)14(2)3)16-9-7-6-8-15(16)4/h6-11,14,18,30H,5,12-13H2,1-4H3/t18-/m1/s1
Definition date:	2024-09-04
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(3S,7P)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6-fluoro-3-(2-methylphenyl)-1-(propan-2-yl)-2,3-dihydroquinolin-4(1H)-one

A1A4P

A1A4P
Name:	(3P,7P)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6-fluoro-3-(2-methylphenyl)-1-(propan-2-yl)quinolin-4(1H)-one
Formula:	C24 H25 F N4 O3
SMILES:	CC(C)N1C=C(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O
InChi:	InChI=1S/C24H25FN4O3/c1-5-27-22(13-30)26-29(24(27)32)21-11-20-17(10-19(21)25)23(31)18(12-28(20)14(2)3)16-9-7-6-8-15(16)4/h6-12,14,30H,5,13H2,1-4H3
Definition date:	2024-09-04
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(3P,7P)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6-fluoro-3-(2-methylphenyl)-1-(propan-2-yl)quinolin-4(1H)-one

A1IAU

A1IAU
Name:	2-azanyl-5-(3-hydroxyphenyl)-3-oxidanyl-benzoic acid
Formula:	C13 H11 N O4
SMILES:	Nc1c(O)cc(cc1C(O)=O)c2cccc(O)c2
InChi:	InChI=1S/C13H11NO4/c14-12-10(13(17)18)5-8(6-11(12)16)7-2-1-3-9(15)4-7/h1-6,15-16H,14H2,(H,17,18)
Synonyms:	2-amino-3-hydroxy-5-(3-hydroxyphenyl)benzoic acid
Definition date:	2024-05-09
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	2-azanyl-5-(3-hydroxyphenyl)-3-oxidanyl-benzoic acid

A1IAV

A1IAV
Name:	2-azanyl-5-(4-fluorophenyl)benzoic acid
Formula:	C13 H10 F N O2
SMILES:	Nc1ccc(cc1C(O)=O)c2ccc(F)cc2
InChi:	InChI=1S/C13H10FNO2/c14-10-4-1-8(2-5-10)9-3-6-12(15)11(7-9)13(16)17/h1-7H,15H2,(H,16,17)
Synonyms:	2-amino-5-(4-fluorophenyl)benzoic acid
Definition date:	2024-05-09
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	2-azanyl-5-(4-fluorophenyl)benzoic acid

A1IAX

A1IAX
Name:	2-azanyl-3-nitro-benzoic acid
Formula:	C7 H6 N2 O4
SMILES:	Nc1c(cccc1[N+]([O-])=O)C(O)=O
InChi:	InChI=1S/C7H6N2O4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,8H2,(H,10,11)
Synonyms:	2-amino-3-nitrobenzoic acid
Definition date:	2024-05-09
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	2-azanyl-3-nitro-benzoic acid

A1IAY

A1IAY
Name:	2-azanyl-5-(3-hydroxyphenyl)benzoic acid
Formula:	C13 H11 N O3
SMILES:	Nc1ccc(cc1C(O)=O)c2cccc(O)c2
InChi:	InChI=1S/C13H11NO3/c14-12-5-4-9(7-11(12)13(16)17)8-2-1-3-10(15)6-8/h1-7,15H,14H2,(H,16,17)
Synonyms:	2-amino-5-(3-hydroxyphenyl)benzoic acid
Definition date:	2024-05-09
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	2-azanyl-5-(3-hydroxyphenyl)benzoic acid

A1IF6

A1IF6
Name:	(2~{R},4~{S},5~{S},6~{S})-5-acetamido-6-[(1~{S},2~{S})-1-acetamido-2-oxidanyl-propyl]-2-[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxane-2-carboxylic acid
Formula:	C22 H34 N5 O15 P
SMILES:	C[CH](O)[CH](NC(C)=O)[CH]1O[C](C[CH](O)[CH]1NC(C)=O)(O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=NC3=O)N)C(O)=O
InChi:	InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/t8-,11-,12+,14-,15-,16+,17+,18-,19+,22+/m0/s1
Definition date:	2024-06-27
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(2~{R},4~{S},5~{S},6~{S})-5-acetamido-6-[(1~{S},2~{S})-1-acetamido-2-oxidanyl-propyl]-2-[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxane-2-carboxylic acid

A1IGB

A1IGB
Name:	amide modified swainsonine-configured alkyl indolizidine
Formula:	C14 H27 N2 O4
SMILES:	CCCCCNC(=O)[CH]1[CH](O)[CH](O)[CH]2[CH](O)CCC[NH+]12
InChi:	InChI=1S/C14H26N2O4/c1-2-3-4-7-15-14(20)11-13(19)12(18)10-9(17)6-5-8-16(10)11/h9-13,17-19H,2-8H2,1H3,(H,15,20)/p+1/t9-,10-,11+,12+,13-/m1/s1
Synonyms:	(1S,2R,3S,8R,8aR)-1,2,8-tris(oxidanyl)-N-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-3-carboxamide
Definition date:	2024-06-27
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(1~{S},2~{R},3~{S},8~{R},8~{a}~{R})-1,2,8-tris(oxidanyl)-~{N}-pentyl-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-indolizin-4-ium-3-carboxamide

A1IGC

A1IGC
Name:	swainsonine-configured alkyl indolizidine
Formula:	C15 H29 N O3
SMILES:	CCCCCCC[CH]1[CH](O)[CH](O)[CH]2[CH](O)CCCN12
InChi:	InChI=1S/C15H29NO3/c1-2-3-4-5-6-8-11-14(18)15(19)13-12(17)9-7-10-16(11)13/h11-15,17-19H,2-10H2,1H3/t11?,12-,13-,14-,15+/m1/s1
Synonyms:	(1S,2R,8R,8aR)-3-heptyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
Definition date:	2024-06-27
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(1~{S},2~{R},8~{R},8~{a}~{R})-3-heptyl-1,2,3,5,6,7,8,8~{a}-octahydroindolizine-1,2,8-triol

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