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4Q2

4Q2
Name:	(2S,3R)-N~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methylpyrrolidine-1,2-dicarboxamide
Formula:	C20 H26 N6 O2 S
SMILES:	C2Cc1nc(sc1c3c2cnc(n3)C(C)(C)C)NC(N4C(C(C)CC4)C(N)=O)=O
InChi:	InChI=1S/C20H26N6O2S/c1-10-7-8-26(14(10)16(21)27)19(28)25-18-23-12-6-5-11-9-22-17(20(2,3)4)24-13(11)15(12)29-18/h9-10,14H,5-8H2,1-4H3,(H2,21,27)(H,23,25,28)/t10-,14+/m1/s1
Definition date:	2015-05-07
Last modified:	2016-05-13
Release date:	2016-05-18
Identifier:	(2S,3R)-N~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methylpyrrolidine-1,2-dicarboxamide

4UD

4UD
Name:	(2S)-amino[(5S)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
Formula:	C5 H8 N2 O3
SMILES:	C1=NOC(C(C(O)=O)N)C1
InChi:	InChI=1S/C5H8N2O3/c6-4(5(8)9)3-1-2-7-10-3/h2-4H,1,6H2,(H,8,9)/t3-,4-/m0/s1
Definition date:	2015-05-28
Last modified:	2016-05-13
Release date:	2016-05-18
Identifier:	(2S)-amino[(5S)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid

4VK

4VK
Name:	N-{[3'-(hydroxymethyl)biphenyl-4-yl]methyl}benzenesulfonamide
Formula:	C20 H19 N O3 S
SMILES:	c3cc(S(=O)(=O)NCc2ccc(c1cc(ccc1)CO)cc2)ccc3
InChi:	InChI=1S/C20H19NO3S/c22-15-17-5-4-6-19(13-17)18-11-9-16(10-12-18)14-21-25(23,24)20-7-2-1-3-8-20/h1-13,21-22H,14-15H2
Definition date:	2015-06-05
Last modified:	2016-05-13
Release date:	2016-05-18
Identifier:	N-{[3'-(hydroxymethyl)biphenyl-4-yl]methyl}benzenesulfonamide

4VL

4VL
Name:	1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}piperidine-4-carboxylic acid
Formula:	C18 H19 F N2 O3
SMILES:	c3c(F)c(c2ccc(N1CCC(C(O)=O)CC1)nc2)cc(c3)CO
InChi:	InChI=1S/C18H19FN2O3/c19-16-3-1-12(11-22)9-15(16)14-2-4-17(20-10-14)21-7-5-13(6-8-21)18(23)24/h1-4,9-10,13,22H,5-8,11H2,(H,23,24)
Definition date:	2015-06-05
Last modified:	2016-05-13
Release date:	2016-05-18
Identifier:	1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}piperidine-4-carboxylic acid

4VM

4VM
Name:	1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide
Formula:	C28 H27 F N4 O2
SMILES:	c1ccnc5c1cc(CNC(C2CCN(CC2)c4ccc(c3c(F)ccc(c3)CO)cn4)=O)cc5
InChi:	InChI=1S/C28H27FN4O2/c29-25-6-3-20(18-34)15-24(25)23-5-8-27(31-17-23)33-12-9-21(10-13-33)28(35)32-16-19-4-7-26-22(14-19)2-1-11-30-26/h1-8,11,14-15,17,21,34H,9-10,12-13,16,18H2,(H,32,35)
Definition date:	2015-06-05
Last modified:	2016-05-13
Release date:	2016-05-18
Identifier:	1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide

4VN

4VN
Name:	1-{5-[2-chloro-5-(hydroxymethyl)phenyl]pyridin-2-yl}piperidine-4-carboxylic acid
Formula:	C18 H19 Cl N2 O3
SMILES:	c3c(Cl)c(c1cnc(cc1)N2CCC(CC2)C(O)=O)cc(c3)CO
InChi:	InChI=1S/C18H19ClN2O3/c19-16-3-1-12(11-22)9-15(16)14-2-4-17(20-10-14)21-7-5-13(6-8-21)18(23)24/h1-4,9-10,13,22H,5-8,11H2,(H,23,24)
Definition date:	2015-06-05
Last modified:	2016-05-13
Release date:	2016-05-18
Identifier:	1-{5-[2-chloro-5-(hydroxymethyl)phenyl]pyridin-2-yl}piperidine-4-carboxylic acid

5N1

5N1
Name:	6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine
Formula:	C22 H21 N5 O2
SMILES:	CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(cc3OCOc23)c4ccncc4
InChi:	InChI=1S/C22H21N5O2/c1-3-18-16(21(23)27-22(24)26-18)5-4-13(2)17-10-15(14-6-8-25-9-7-14)11-19-20(17)29-12-28-19/h6-11,13H,3,12H2,1-2H3,(H4,23,24,26,27)/t13-/m0/s1
Definition date:	2015-10-26
Last modified:	2016-05-13
Release date:	2016-05-18
Identifier:	6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine

1W5

1W5
Name:	(1R)-1-(6-amino-2-hydroxy-5-nitropyridin-3-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol
Formula:	C10 H14 N3 O9 P
SMILES:	[N+]([O-])(c1c(nc(c(c1)C2OC(C(C2)O)COP(O)(O)=O)O)N)=O
InChi:	InChI=1S/C10H14N3O9P/c11-9-5(13(16)17)1-4(10(15)12-9)7-2-6(14)8(22-7)3-21-23(18,19)20/h1,6-8,14H,2-3H2,(H3,11,12,15)(H2,18,19,20)/t6-,7+,8+/m0/s1
Definition date:	2013-06-28
Last modified:	2016-05-12
Release date:	2015-05-27
Identifier:	(1R)-1-(6-amino-2-hydroxy-5-nitropyridin-3-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol

SFQ

SFQ
Name:	2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid
Formula:	C13 H10 I N O4 S
SMILES:	Ic1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)O
InChi:	InChI=1S/C13H10INO4S/c14-9-5-7-10(8-6-9)20(18,19)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,(H,16,17)
Definition date:	2013-12-24
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid

ZS2

ZS2
Name:	(4~{S})-4-[4-fluoranyl-3-(isoquinolin-1-ylmethylcarbamoyl)phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide
Formula:	C30 H24 F N7 O3
SMILES:	CC1=C([CH](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCc3nccc4ccccc34)C(=O)Nc5ccc6[nH]ncc6c5
InChi:	InChI=1S/C30H24FN7O3/c1-16-26(29(40)36-20-7-9-24-19(12-20)14-34-38-24)27(37-30(41)35-16)18-6-8-23(31)22(13-18)28(39)33-15-25-21-5-3-2-4-17(21)10-11-32-25/h2-14,27H,15H2,1H3,(H,33,39)(H,34,38)(H,36,40)(H2,35,37,41)/t27-/m0/s1
Definition date:	2016-01-11
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	(4~{S})-4-[4-fluoranyl-3-(isoquinolin-1-ylmethylcarbamoyl)phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide

59L

59L
Name:	2-[(2-carboxy-5-nitrophenyl)amino]-3-methylbenzoic acid
Formula:	C15 H12 N2 O6
SMILES:	c1c(c(c(cc1)C)Nc2cc([N+]([O-])=O)ccc2C(O)=O)C(=O)O
InChi:	InChI=1S/C15H12N2O6/c1-8-3-2-4-11(15(20)21)13(8)16-12-7-9(17(22)23)5-6-10(12)14(18)19/h2-7,16H,1H3,(H,18,19)(H,20,21)
Definition date:	2015-05-06
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	2-[(2-carboxy-5-nitrophenyl)amino]-3-methylbenzoic acid

LTD

LTD
Name:	(5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azanyl-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid
Formula:	C25 H40 N2 O6 S
SMILES:	CCCCCC=CCC=CC=CC=C[CH](SC[CH](N)C(=O)NCC(O)=O)[CH](O)CCCC(O)=O
InChi:	InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1
Definition date:	2016-01-04
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	(5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azanyl-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid

69V

69V
Name:	2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
Formula:	C25 H25 N7 O3 S2
SMILES:	N(c4nnc(OC1CCN(CC1)c3nnc(NC(=O)Cc2ccccc2)s3)s4)C(Cc5ccccc5)=O
InChi:	InChI=1S/C25H25N7O3S2/c33-20(15-17-7-3-1-4-8-17)26-22-28-30-24(36-22)32-13-11-19(12-14-32)35-25-31-29-23(37-25)27-21(34)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,26,28,33)(H,27,29,34)
Definition date:	2016-02-22
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide

6DG

6DG
Name:	(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7H-pyrrolo[3',4':3,4]pyrazolo[1,5-a]pyrimidin-8(9H)-yl)oxan-3-amine
Formula:	C19 H19 F2 N5 O
SMILES:	c1c(F)c(cc(c1)F)C2OCC(CC2N)N3Cc5c(C3)c4n(cccn4)n5
InChi:	InChI=1S/C19H19F2N5O/c20-11-2-3-15(21)13(6-11)18-16(22)7-12(10-27-18)25-8-14-17(9-25)24-26-5-1-4-23-19(14)26/h1-6,12,16,18H,7-10,22H2/t12-,16+,18-/m1/s1
Definition date:	2016-03-17
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7H-pyrrolo[3',4':3,4]pyrazolo[1,5-a]pyrimidin-8(9H)-yl)oxan-3-amine

5VS

5VS
Name:	2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one
Formula:	C23 H21 N5 O2
SMILES:	CC1(C)NC(=O)c2ccc(cc2N1Cc3ccccc3)N4C(=O)Nc5ncccc45
InChi:	InChI=1S/C23H21N5O2/c1-23(2)26-21(29)17-11-10-16(28-18-9-6-12-24-20(18)25-22(28)30)13-19(17)27(23)14-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,26,29)(H,24,25,30)
Definition date:	2015-12-11
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one

5XX

5XX
Name:	2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide
Formula:	C24 H24 N8 O2 S2
SMILES:	O=C(Cc1ccccc1)Nc2sc(N[CH]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
InChi:	InChI=1S/C24H24N8O2S2/c33-19(13-16-7-3-1-4-8-16)26-22-29-28-21(35-22)25-18-11-12-32(15-18)24-31-30-23(36-24)27-20(34)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,28)(H,26,29,33)(H,27,30,34)/t18-/m1/s1
Definition date:	2015-12-30
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide

5XY

5XY
Name:	2-phenyl-~{N}-[5-[[(3~{S})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide
Formula:	C24 H24 N8 O2 S2
SMILES:	O=C(Cc1ccccc1)Nc2sc(N[CH]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
InChi:	InChI=1S/C24H24N8O2S2/c33-19(13-16-7-3-1-4-8-16)26-22-29-28-21(35-22)25-18-11-12-32(15-18)24-31-30-23(36-24)27-20(34)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,28)(H,26,29,33)(H,27,30,34)/t18-/m0/s1
Definition date:	2015-12-30
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	2-phenyl-~{N}-[5-[[(3~{S})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide

5XZ

5XZ
Name:	2-phenyl-~{N}-[5-[(3~{S})-3-[[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]ethanamide
Formula:	C24 H23 N7 O3 S2
SMILES:	O=C(Cc1ccccc1)Nc2sc(O[CH]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
InChi:	InChI=1S/C24H23N7O3S2/c32-19(13-16-7-3-1-4-8-16)25-21-27-29-23(35-21)31-12-11-18(15-31)34-24-30-28-22(36-24)26-20(33)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,27,32)(H,26,28,33)/t18-/m0/s1
Definition date:	2015-12-30
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	2-phenyl-~{N}-[5-[(3~{S})-3-[[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]ethanamide

61L

61L
Name:	4-methyl-2-{[2-methyl-6-(methylsulfanyl)phenyl]amino}benzoic acid
Formula:	C16 H17 N O2 S
SMILES:	c1ccc(C)c(c1SC)Nc2c(C(=O)O)ccc(c2)C
InChi:	InChI=1S/C16H17NO2S/c1-10-7-8-12(16(18)19)13(9-10)17-15-11(2)5-4-6-14(15)20-3/h4-9,17H,1-3H3,(H,18,19)
Definition date:	2015-05-06
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	4-methyl-2-{[2-methyl-6-(methylsulfanyl)phenyl]amino}benzoic acid

62L

62L
Name:	4-methyl-2-{[2-methyl-6-(methylsulfonyl)phenyl]amino}benzoic acid
Formula:	C16 H17 N O4 S
SMILES:	c2ccc(C)c(Nc1c(C(O)=O)ccc(c1)C)c2S(=O)(=O)C
InChi:	InChI=1S/C16H17NO4S/c1-10-7-8-12(16(18)19)13(9-10)17-15-11(2)5-4-6-14(15)22(3,20)21/h4-9,17H,1-3H3,(H,18,19)
Definition date:	2015-05-06
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	4-methyl-2-{[2-methyl-6-(methylsulfonyl)phenyl]amino}benzoic acid

4QW

4QW
Name:	3-{(4E)-4-[(1-methyl-1H-imidazol-5-yl)methylidene]-3,4-dihydro-2H-pyrrol-5-yl}pyridine
Formula:	C14 H14 N4
SMILES:	C3N=C(c1cccnc1)C(=[C@H]c2n(C)cnc2)C3
InChi:	InChI=1S/C14H14N4/c1-18-10-16-9-13(18)7-11-4-6-17-14(11)12-3-2-5-15-8-12/h2-3,5,7-10H,4,6H2,1H3/b11-7+
Definition date:	2015-05-13
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	3-{(4E)-4-[(1-methyl-1H-imidazol-5-yl)methylidene]-3,4-dihydro-2H-pyrrol-5-yl}pyridine

4UU

4UU
Name:	5'-O-[(R)-hydroxy{[(2E)-3-(4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine
Formula:	C19 H20 N5 O9 P
SMILES:	c4nc3n(C2C(C(C(COP(OC(=O)[C@H]=CC1=CCC(C=C1)=O)(O)=O)O2)O)O)cnc3c(n4)N
InChi:	InChI=1S/C19H20N5O9P/c20-17-14-18(22-8-21-17)24(9-23-14)19-16(28)15(27)12(32-19)7-31-34(29,30)33-13(26)6-3-10-1-4-11(25)5-2-10/h1-4,6,8-9,12,15-16,19,27-28H,5,7H2,(H,29,30)(H2,20,21,22)/b6-3+/t12-,15-,16-,19-/m1/s1
Definition date:	2015-06-02
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	5'-O-[(R)-hydroxy{[(2E)-3-(4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine

4UV

4UV
Name:	5'-O-[(R)-{[(2E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}(hydroxy)phosphoryl]adenosine
Formula:	C19 H18 N5 O10 P
SMILES:	OP(OC([C@H]=CC=1C=CC(=O)C(C=1)=O)=O)(OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)=O
InChi:	InChI=1S/C19H18N5O10P/c20-17-14-18(22-7-21-17)24(8-23-14)19-16(29)15(28)12(33-19)6-32-35(30,31)34-13(27)4-2-9-1-3-10(25)11(26)5-9/h1-5,7-8,12,15-16,19,28-29H,6H2,(H,30,31)(H2,20,21,22)/b4-2+/t12-,15-,16-,19-/m1/s1
Definition date:	2015-06-02
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	5'-O-[(R)-{[(2E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}(hydroxy)phosphoryl]adenosine

4UW

4UW
Name:	5'-O-[(R)-hydroxy{[(2E)-3-(5-methoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine
Formula:	C20 H22 N5 O10 P
SMILES:	n2c(c1ncn(c1nc2)C4OC(COP(=O)(OC([C@H]=CC3=CCC(=O)C(OC)=C3)=O)O)C(C4O)O)N
InChi:	InChI=1S/C20H22N5O10P/c1-32-12-6-10(2-4-11(12)26)3-5-14(27)35-36(30,31)33-7-13-16(28)17(29)20(34-13)25-9-24-15-18(21)22-8-23-19(15)25/h2-3,5-6,8-9,13,16-17,20,28-29H,4,7H2,1H3,(H,30,31)(H2,21,22,23)/b5-3+/t13-,16-,17-,20-/m1/s1
Definition date:	2015-06-02
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	5'-O-[(R)-hydroxy{[(2E)-3-(5-methoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine

5L4

5L4
Name:	3-amino-6-[4-(2-hydroxyethyl)phenyl]-N-[4-(morpholin-4-yl)pyridin-3-yl]pyrazine-2-carboxamide
Formula:	C22 H24 N6 O3
SMILES:	c1cc(ccc1CCO)c2cnc(c(n2)C(=O)Nc3cnccc3N4CCOCC4)N
InChi:	InChI=1S/C22H24N6O3/c23-21-20(26-17(14-25-21)16-3-1-15(2-4-16)6-10-29)22(30)27-18-13-24-7-5-19(18)28-8-11-31-12-9-28/h1-5,7,13-14,29H,6,8-12H2,(H2,23,25)(H,27,30)
Definition date:	2015-10-16
Last modified:	2016-05-06
Release date:	2016-05-11
Identifier:	3-amino-6-[4-(2-hydroxyethyl)phenyl]-N-[4-(morpholin-4-yl)pyridin-3-yl]pyrazine-2-carboxamide

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