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5RH

5RH
Name:	Cytochalasin B
Formula:	C29 H37 N O5
SMILES:	C[CH]1CCC[CH](O)C=CC(=O)O[C]23[CH](C=CC1)[CH](O)C(=C)[CH](C)[CH]2[CH](Cc4ccccc4)NC3=O
InChi:	InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1
Definition date:	2015-11-17
Last modified:	2016-04-08
Release date:	2016-04-13

5SS

5SS
Name:	4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide
Formula:	C28 H31 N5 O2
SMILES:	NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)c3cc(ccn3)c4ccc5[nH]nc(O)c5c4
InChi:	InChI=1S/C28H31N5O2/c29-17-19-6-8-20(9-7-19)27(34)31-26(14-18-4-2-1-3-5-18)25-16-22(12-13-30-25)21-10-11-24-23(15-21)28(35)33-32-24/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,31,34)(H2,32,33,35)/t19-,20-,26-/m0/s1
Definition date:	2015-11-24
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide

5ST

5ST
Name:	methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
Formula:	C29 H34 N4 O3
SMILES:	COC(=O)Nc1ccc(cc1)c2ccnc(c2)[CH](Cc3ccccc3)NC(=O)[CH]4CC[CH](CN)CC4
InChi:	InChI=1S/C29H34N4O3/c1-36-29(35)32-25-13-11-22(12-14-25)24-15-16-31-26(18-24)27(17-20-5-3-2-4-6-20)33-28(34)23-9-7-21(19-30)8-10-23/h2-6,11-16,18,21,23,27H,7-10,17,19,30H2,1H3,(H,32,35)(H,33,34)/t21-,23-,27-/m0/s1
Definition date:	2015-11-24
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate

5SU

5SU
Name:	methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
Formula:	C31 H26 Cl N7 O3
SMILES:	COC(=O)Nc1ccc(cc1)c2ccnc(c2)[CH](Cc3ccccc3)NC(=O)C=Cc4cc(Cl)ccc4n5cnnn5
InChi:	InChI=1S/C31H26ClN7O3/c1-42-31(41)35-26-11-7-22(8-12-26)23-15-16-33-27(19-23)28(17-21-5-3-2-4-6-21)36-30(40)14-9-24-18-25(32)10-13-29(24)39-20-34-37-38-39/h2-16,18-20,28H,17H2,1H3,(H,35,41)(H,36,40)/b14-9+/t28-/m0/s1
Definition date:	2015-11-24
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate

GZA

GZA
Name:	2-[(1-benzyl-1H-pyrazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4(3H)-one
Formula:	C17 H13 N5 O2
SMILES:	C(c1ccccc1)n2cc(cn2)OC=4NC(c3ccncc3N=4)=O
InChi:	InChI=1S/C17H13N5O2/c23-16-14-6-7-18-9-15(14)20-17(21-16)24-13-8-19-22(11-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,21,23)
Definition date:	2016-01-28
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	2-[(1-benzyl-1H-pyrazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4(3H)-one

4KS

4KS
Name:	4-methoxyphenol
Formula:	C7 H8 O2
SMILES:	c1(O)ccc(cc1)OC
InChi:	InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
Definition date:	2015-04-01
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	4-methoxyphenol

4L9

4L9
Name:	N~2~-[(3,5-difluorophenyl)acetyl]-N-[(3S,7R)-1-methyl-2-oxo-7-phenyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-L-alaninamide
Formula:	C24 H25 F2 N3 O3
SMILES:	CC(C(=O)NC1CC=CC(N(C1=O)C)c2ccccc2)NC(Cc3cc(cc(F)c3)F)=O
InChi:	InChI=1S/C24H25F2N3O3/c1-15(27-22(30)13-16-11-18(25)14-19(26)12-16)23(31)28-20-9-6-10-21(29(2)24(20)32)17-7-4-3-5-8-17/h3-8,10-12,14-15,20-21H,9,13H2,1-2H3,(H,27,30)(H,28,31)/t15-,20-,21+/m0/s1
Definition date:	2015-04-08
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	N~2~-[(3,5-difluorophenyl)acetyl]-N-[(3S,7R)-1-methyl-2-oxo-7-phenyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-L-alaninamide

IY5

IY5
Name:	8-HYDROXY-2-[4-(TRIFLUOROMETHYL)PHENYL]-3,4-DIHYDROQUINAZOLIN-4-ONE
Formula:	C15 H9 F3 N2 O2
SMILES:	Oc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F
InChi:	InChI=1S/C15H9F3N2O2/c16-15(17,18)9-6-4-8(5-7-9)13-19-12-10(14(22)20-13)2-1-3-11(12)21/h1-7,21H,(H,19,20,22)
Definition date:	2015-03-27
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	8-oxidanyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

9SE

9SE
Name:	(2~{R},4~{R})-2-methyl-1,3-selenazolidine-2,4-dicarboxylic acid
Formula:	C6 H9 N O4 Se
SMILES:	C[C]1(N[CH](C[Se]1)C(O)=O)C(O)=O
InChi:	InChI=1S/C6H9NO4Se/c1-6(5(10)11)7-3(2-12-6)4(8)9/h3,7H,2H2,1H3,(H,8,9)(H,10,11)/t3-,6+/m0/s1
Definition date:	2015-12-17
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	(2~{R},4~{R})-2-methyl-1,3-selenazolidine-2,4-dicarboxylic acid

MBX

MBX
Name:	~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide
Formula:	C28 H34 N4 O3 S
SMILES:	C[CH]1CN(C[CH](C)O1)c2nc(SCCc3ccc(NC(=O)C=C)cc3)c(C#N)c4CC(C)(C)OCc24
InChi:	InChI=1S/C28H34N4O3S/c1-6-25(33)30-21-9-7-20(8-10-21)11-12-36-27-23(14-29)22-13-28(4,5)34-17-24(22)26(31-27)32-15-18(2)35-19(3)16-32/h6-10,18-19H,1,11-13,15-17H2,2-5H3,(H,30,33)/t18-,19-/m0/s1
Definition date:	2015-11-10
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide

5X8

5X8
Name:	S-adenosyl-L-cysteine
Formula:	C13 H18 N6 O5 S
SMILES:	N[CH](CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
InChi:	InChI=1S/C13H18N6O5S/c14-5(13(22)23)1-25-2-6-8(20)9(21)12(24-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,1-2,14H2,(H,22,23)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1
Definition date:	2015-12-17
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	(2~{R})-3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-azanyl-propanoic acid

5XB

5XB
Name:	(2~{R},4~{R})-1,3-thiazolidine-2,4-dicarboxylic acid
Formula:	C5 H7 N O4 S
SMILES:	OC(=O)[CH]1CS[CH](N1)C(O)=O
InChi:	InChI=1S/C5H7NO4S/c7-4(8)2-1-11-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)/t2-,3+/m0/s1
Definition date:	2015-12-18
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	(2~{R},4~{R})-1,3-thiazolidine-2,4-dicarboxylic acid

5ZZ

5ZZ
Name:	(2~{R},4~{R})-2,5,5-trimethyl-1,3-thiazolidine-2,4-dicarboxylic acid
Formula:	C8 H13 N O4 S
SMILES:	CC1(C)S[C](C)(N[CH]1C(O)=O)C(O)=O
InChi:	InChI=1S/C8H13NO4S/c1-7(2)4(5(10)11)9-8(3,14-7)6(12)13/h4,9H,1-3H3,(H,10,11)(H,12,13)/t4-,8-/m1/s1
Definition date:	2016-01-06
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	(2~{R},4~{R})-2,5,5-trimethyl-1,3-thiazolidine-2,4-dicarboxylic acid

61V

61V
Name:	N-(1-benzylpiperidin-4-yl)-4-iodobenzamide
Formula:	C19 H21 I N2 O
SMILES:	C1C(CCN(C1)Cc2ccccc2)NC(c3ccc(I)cc3)=O
InChi:	InChI=1S/C19H21IN2O/c20-17-8-6-16(7-9-17)19(23)21-18-10-12-22(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,21,23)
Definition date:	2016-01-14
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	N-(1-benzylpiperidin-4-yl)-4-iodobenzamide

62Q

62Q
Name:	{4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-3-yl]methanone
Formula:	C35 H38 F6 N4 O5
SMILES:	FC(F)(F)c5ccc(OC1(CCCN(C1CCC)C(=O)c2c(ccnc2)C(F)(F)F)C(N4CCN(c3c(cccc3)OCCO)CC4)=O)cc5
InChi:	InChI=1S/C35H38F6N4O5/c1-2-6-30-33(50-25-11-9-24(10-12-25)34(36,37)38,14-5-16-45(30)31(47)26-23-42-15-13-27(26)35(39,40)41)32(48)44-19-17-43(18-20-44)28-7-3-4-8-29(28)49-22-21-46/h3-4,7-13,15,23,30,46H,2,5-6,14,16-22H2,1H3/t30-,33+/m1/s1
Definition date:	2016-01-18
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	{4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-3-yl]methanone

62R

62R
Name:	4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid
Formula:	C35 H38 F6 N4 O6 S
SMILES:	c1(ccccc1N5CCN(C(=O)C3(CCCN(C(=O)c2c(ccnc2)C(F)(F)F)C3CCC)Oc4csc(C(F)(F)F)c4)CC5)OCCCC(=O)O
InChi:	InChI=1S/C35H38F6N4O6S/c1-2-7-28-33(51-23-20-29(52-22-23)35(39,40)41,12-6-14-45(28)31(48)24-21-42-13-11-25(24)34(36,37)38)32(49)44-17-15-43(16-18-44)26-8-3-4-9-27(26)50-19-5-10-30(46)47/h3-4,8-9,11,13,20-22,28H,2,5-7,10,12,14-19H2,1H3,(H,46,47)/t28-,33+/m1/s1
Definition date:	2016-01-18
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid

62T

62T
Name:	{4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone
Formula:	C33 H36 F6 N4 O5 S
SMILES:	C1(CCCN(C1CCC)C(=O)c2c(C(F)(F)F)ccnc2)(Oc3cc(C(F)(F)F)sc3)C(N4CCN(CC4)c5ccccc5OCCO)=O
InChi:	InChI=1S/C33H36F6N4O5S/c1-2-6-27-31(48-22-19-28(49-21-22)33(37,38)39,10-5-12-43(27)29(45)23-20-40-11-9-24(23)32(34,35)36)30(46)42-15-13-41(14-16-42)25-7-3-4-8-26(25)47-18-17-44/h3-4,7-9,11,19-21,27,44H,2,5-6,10,12-18H2,1H3/t27-,31+/m1/s1
Definition date:	2016-01-18
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	{4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone

63M

63M
Name:	N-tert-butyl-5-{[(1-methyl-1H-pyrazol-5-yl)sulfonyl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C15 H19 N7 O3 S
SMILES:	CC(C)(C)NC(=O)c1cnn2c1nc(cc2)NS(=O)(c3ccnn3C)=O
InChi:	InChI=1S/C15H19N7O3S/c1-15(2,3)19-14(23)10-9-17-22-8-6-11(18-13(10)22)20-26(24,25)12-5-7-16-21(12)4/h5-9H,1-4H3,(H,18,20)(H,19,23)
Definition date:	2016-01-20
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	N-tert-butyl-5-{[(1-methyl-1H-pyrazol-5-yl)sulfonyl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide

63N

63N
Name:	N-{2-[1-(cyclopropylsulfonyl)-1H-pyrazol-4-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine
Formula:	C19 H20 N8 O2 S
SMILES:	c3(Nc2cc1c(ncn1C(C)C)cn2)ccnc(n3)c4cn(nc4)S(C5CC5)(=O)=O
InChi:	InChI=1S/C19H20N8O2S/c1-12(2)26-11-22-15-9-21-18(7-16(15)26)24-17-5-6-20-19(25-17)13-8-23-27(10-13)30(28,29)14-3-4-14/h5-12,14H,3-4H2,1-2H3,(H,20,21,24,25)
Definition date:	2016-01-20
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	N-{2-[1-(cyclopropylsulfonyl)-1H-pyrazol-4-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine

649

649
Name:	5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine
Formula:	C27 H38 N6 O8 S
SMILES:	C(CCCCCCCCOc1ccccc1)CC(NS(=O)(=O)OCC2OC(C(C2O)O)n3cnc4c3ncnc4N)=O
InChi:	InChI=1S/C27H38N6O8S/c28-25-22-26(30-17-29-25)33(18-31-22)27-24(36)23(35)20(41-27)16-40-42(37,38)32-21(34)14-10-5-3-1-2-4-6-11-15-39-19-12-8-7-9-13-19/h7-9,12-13,17-18,20,23-24,27,35-36H,1-6,10-11,14-16H2,(H,32,34)(H2,28,29,30)/t20-,23-,24-,27-/m1/s1
Definition date:	2016-01-24
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine

668

668
Name:	2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide
Formula:	C25 H35 Cl F3 N3 O3
SMILES:	FC(C(C(N3CCC(C1CCN(CC1)c2cc(Cl)c(C(N(C)C)=O)cc2)CC3)=O)(C(C)C)O)(F)F
InChi:	InChI=1S/C25H35ClF3N3O3/c1-16(2)24(35,25(27,28)29)23(34)32-13-9-18(10-14-32)17-7-11-31(12-8-17)19-5-6-20(21(26)15-19)22(33)30(3)4/h5-6,15-18,35H,7-14H2,1-4H3/t24-/m1/s1
Definition date:	2016-01-14
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide

66A

66A
Name:	7-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C27 H29 N5 O
SMILES:	c2(cc(OCc1ccccc1)ccc2)c6c3c(N)ncnc3n(C5CC(CN4CCC4)C5)c6
InChi:	InChI=1S/C27H29N5O/c28-26-25-24(21-8-4-9-23(14-21)33-17-19-6-2-1-3-7-19)16-32(27(25)30-18-29-26)22-12-20(13-22)15-31-10-5-11-31/h1-4,6-9,14,16,18,20,22H,5,10-13,15,17H2,(H2,28,29,30)/t20-,22+
Definition date:	2016-02-03
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	7-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

69M

69M
Name:	4-[5-amino-4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-3-yl]phenol
Formula:	C21 H18 N4 O
SMILES:	c1c(ccc(c1)c4c(c2cc(ccc2)c3cccc(c3)N)c(nn4)N)O
InChi:	InChI=1S/C21H18N4O/c22-17-6-2-4-15(12-17)14-3-1-5-16(11-14)19-20(24-25-21(19)23)13-7-9-18(26)10-8-13/h1-12,26H,22H2,(H3,23,24,25)
Definition date:	2016-02-22
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	4-[5-amino-4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-3-yl]phenol

69R

69R
Name:	4,4'-(5-{[(1H-imidazol-4-yl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol
Formula:	C19 H17 N5 O2
SMILES:	c3(c1ccc(cc1)O)c(c2ccc(cc2)O)c(nn3)NCc4cncn4
InChi:	InChI=1S/C19H17N5O2/c25-15-5-1-12(2-6-15)17-18(13-3-7-16(26)8-4-13)23-24-19(17)21-10-14-9-20-11-22-14/h1-9,11,25-26H,10H2,(H,20,22)(H2,21,23,24)
Definition date:	2016-02-22
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	4,4'-(5-{[(1H-imidazol-4-yl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol

69S

69S
Name:	3'-amino-5-[5-amino-3-(4-hydroxyphenyl)-1H-pyrazol-4-yl][1,1'-biphenyl]-2-ol
Formula:	C21 H18 N4 O2
SMILES:	c1(ccc(O)cc1)c2nnc(c2c4cc(c3cccc(c3)N)c(cc4)O)N
InChi:	InChI=1S/C21H18N4O2/c22-15-3-1-2-13(10-15)17-11-14(6-9-18(17)27)19-20(24-25-21(19)23)12-4-7-16(26)8-5-12/h1-11,26-27H,22H2,(H3,23,24,25)
Definition date:	2016-02-22
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	3'-amino-5-[5-amino-3-(4-hydroxyphenyl)-1H-pyrazol-4-yl][1,1'-biphenyl]-2-ol

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