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V62

V62
Name:	2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide
Formula:	C25 H32 Br2 N6 O3
SMILES:	Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCCC4)n2)cc1Br
InChi:	InChI=1S/C25H32Br2N6O3/c1-16-12-21(27)17(13-20(16)26)14-29-24-30-15-19(22(32-24)31-18-6-3-2-4-7-18)23(34)28-8-5-9-33-10-11-36-25(33)35/h12-13,15,18H,2-11,14H2,1H3,(H,28,34)(H2,29,30,31,32)
Definition date:	2021-04-19
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-~{N}-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide

XBY

XBY
Name:	3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide
Formula:	C20 H20 F3 N3 O2
SMILES:	c3cc(Cc2c(c(C(NC(c1cc(C)on1)C)=O)nc2)C)ccc3C(F)(F)F
InChi:	InChI=1S/C20H20F3N3O2/c1-11-8-17(26-28-11)13(3)25-19(27)18-12(2)15(10-24-18)9-14-4-6-16(7-5-14)20(21,22)23/h4-8,10,13,24H,9H2,1-3H3,(H,25,27)/t13-/m1/s1
Definition date:	2020-12-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide

V6B

V6B
Name:	2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide
Formula:	C24 H30 Br2 N6 O3
SMILES:	Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCC4)n2)cc1Br
InChi:	InChI=1S/C24H30Br2N6O3/c1-15-11-20(26)16(12-19(15)25)13-28-23-29-14-18(21(31-23)30-17-5-2-3-6-17)22(33)27-7-4-8-32-9-10-35-24(32)34/h11-12,14,17H,2-10,13H2,1H3,(H,27,33)(H2,28,29,30,31)
Definition date:	2021-04-19
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclopentylamino)-~{N}-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide

XC7

XC7
Name:	3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
Formula:	C19 H19 F3 N6 O
SMILES:	c1nc(C(F)(F)F)ccc1C2(CC2)c3cnc(c3C)C(=O)NC(c4ncnn4)C
InChi:	InChI=1S/C19H19F3N6O/c1-10-13(8-24-15(10)17(29)27-11(2)16-25-9-26-28-16)18(5-6-18)12-3-4-14(23-7-12)19(20,21)22/h3-4,7-9,11,24H,5-6H2,1-2H3,(H,27,29)(H,25,26,28)/t11-/m1/s1
Definition date:	2020-12-10
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide

V6E

V6E
Name:	4-(cyclopentylamino)-2-[(3,4-dichlorophenyl)methylamino]-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
Formula:	C24 H30 Cl2 N6 O2
SMILES:	Clc1ccc(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC4CCCC4)n2)cc1Cl
InChi:	InChI=1S/C24H30Cl2N6O2/c25-19-9-8-16(13-20(19)26)14-28-24-29-15-18(22(31-24)30-17-5-1-2-6-17)23(34)27-10-4-12-32-11-3-7-21(32)33/h8-9,13,15,17H,1-7,10-12,14H2,(H,27,34)(H2,28,29,30,31)
Definition date:	2021-04-19
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	4-(cyclopentylamino)-2-[(3,4-dichlorophenyl)methylamino]-~{N}-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

V6H

V6H
Name:	2-[[2,5-bis(fluoranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
Formula:	C24 H30 F2 N6 O2
SMILES:	Fc1ccc(F)c(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC4CCCC4)n2)c1
InChi:	InChI=1S/C24H30F2N6O2/c25-17-8-9-20(26)16(13-17)14-28-24-29-15-19(22(31-24)30-18-5-1-2-6-18)23(34)27-10-4-12-32-11-3-7-21(32)33/h8-9,13,15,18H,1-7,10-12,14H2,(H,27,34)(H2,28,29,30,31)
Definition date:	2021-04-19
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	2-[[2,5-bis(fluoranyl)phenyl]methylamino]-4-(cyclopentylamino)-~{N}-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

XCD

XCD
Name:	3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-indol-3-yl]-1H-pyrrole-2-carboxamide
Formula:	C21 H19 F3 N4 O2
SMILES:	Cc4cc(C(NC(c3c(c(c1c2c(nc1)cc(cc2)C(F)(F)F)cn3)C)=O)C)no4
InChi:	InChI=1S/C21H19F3N4O2/c1-10-6-17(28-30-10)12(3)27-20(29)19-11(2)15(8-26-19)16-9-25-18-7-13(21(22,23)24)4-5-14(16)18/h4-9,12,25-26H,1-3H3,(H,27,29)/t12-/m1/s1
Definition date:	2020-12-10
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-indol-3-yl]-1H-pyrrole-2-carboxamide

XCM

XCM
Name:	3-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
Formula:	C21 H22 F3 N5 O
SMILES:	Cc4nnc(C(C)NC(c1c(c(cn1)C2(CC2)c3ccc(C(F)(F)F)nc3)C)=O)c4
InChi:	InChI=1S/C21H22F3N5O/c1-11-8-16(29-28-11)13(3)27-19(30)18-12(2)15(10-26-18)20(6-7-20)14-4-5-17(25-9-14)21(22,23)24/h4-5,8-10,13,26H,6-7H2,1-3H3,(H,27,30)(H,28,29)/t13-/m1/s1
Definition date:	2020-12-11
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	3-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide

XCV

XCV
Name:	N-[(1R)-1-(5-cyano-1H-pyrazol-3-yl)ethyl]-3-methyl-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
Formula:	C21 H19 F3 N6 O
SMILES:	c1(nnc(c1)C(NC(c2c(c(cn2)C4(c3cnc(cc3)C(F)(F)F)CC4)C)=O)C)C#N
InChi:	InChI=1S/C21H19F3N6O/c1-11-15(20(5-6-20)13-3-4-17(26-9-13)21(22,23)24)10-27-18(11)19(31)28-12(2)16-7-14(8-25)29-30-16/h3-4,7,9-10,12,27H,5-6H2,1-2H3,(H,28,31)(H,29,30)/t12-/m1/s1
Definition date:	2020-12-11
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	N-[(1R)-1-(5-cyano-1H-pyrazol-3-yl)ethyl]-3-methyl-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide

YQM

YQM
Name:	Eravacycline
Formula:	C27 H31 F N4 O8
SMILES:	O=C(Nc1cc(F)c2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c1O)CN1CCCC1
InChi:	InChI=1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34-35,38,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1
Definition date:	2021-03-23
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(pyrrolidin-1-yl)acetamido]-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide

UEJ

UEJ
Name:	N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-6-fluoro-3-hydroxybenzamide
Formula:	C33 H25 F N6 O5 S
SMILES:	c6ccc5C(=O)N(Cc4c(ccc(F)c4C(=O)Nc3cccc(c2c(c1cc(NC(C)=O)ncc1)nc(n2)SC)c3)O)C(c5c6)=O
InChi:	InChI=1S/C33H25FN6O5S/c1-17(41)36-26-15-19(12-13-35-26)29-28(38-33(39-29)46-2)18-6-5-7-20(14-18)37-30(43)27-23(25(42)11-10-24(27)34)16-40-31(44)21-8-3-4-9-22(21)32(40)45/h3-15,42H,16H2,1-2H3,(H,37,43)(H,38,39)(H,35,36,41)
Definition date:	2020-05-12
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-6-fluoro-3-hydroxybenzamide

XE7

XE7
Name:	3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide
Formula:	C19 H19 F3 N6 O2
SMILES:	c1cc(C(F)(F)F)ncc1Cc3cnc(C(NC(C)c2cc(nn2)C(N)=O)=O)c3C
InChi:	InChI=1S/C19H19F3N6O2/c1-9-12(5-11-3-4-15(24-7-11)19(20,21)22)8-25-16(9)18(30)26-10(2)13-6-14(17(23)29)28-27-13/h3-4,6-8,10,25H,5H2,1-2H3,(H2,23,29)(H,26,30)(H,27,28)/t10-/m1/s1
Definition date:	2020-12-14
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide

YGJ

YGJ
Name:	4-(2-phenylethoxy)phenol
Formula:	C14 H14 O2
SMILES:	Oc1ccc(OCCc2ccccc2)cc1
InChi:	InChI=1S/C14H14O2/c15-13-6-8-14(9-7-13)16-11-10-12-4-2-1-3-5-12/h1-9,15H,10-11H2
Definition date:	2021-03-03
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	4-(2-phenylethoxy)phenol

YGM

YGM
Name:	(but-3-en-1-yl)benzene
Formula:	C10 H12
SMILES:	C=CCCc1ccccc1
InChi:	InChI=1S/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h2,4-6,8-9H,1,3,7H2
Definition date:	2021-03-03
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(but-3-en-1-yl)benzene

YGV

YGV
Name:	1-chloro-2-(methylsulfanyl)benzene
Formula:	C7 H7 Cl S
SMILES:	CSc1ccccc1Cl
InChi:	InChI=1S/C7H7ClS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
Definition date:	2021-03-03
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	1-chloro-2-(methylsulfanyl)benzene

UJ7

UJ7
Name:	(2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide
Formula:	C35 H49 N5 O3 S
SMILES:	N2(CC(C(NCc1cccs1)=O)N(CC2)C(C(CC3CCCCC3)NC4CCCCC4)=O)C=6OC(c5ccccc5)C(C)N=6
InChi:	InChI=1S/C35H49N5O3S/c1-25-32(27-14-7-3-8-15-27)43-35(37-25)39-19-20-40(31(24-39)33(41)36-23-29-18-11-21-44-29)34(42)30(22-26-12-5-2-6-13-26)38-28-16-9-4-10-17-28/h3,7-8,11,14-15,18,21,25-26,28,30-32,38H,2,4-6,9-10,12-13,16-17,19-20,22-24H2,1H3,(H,36,41)/t25-,30-,31+,32-/m1/s1
Definition date:	2020-05-18
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide

UJA

UJA
Name:	(2S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-(N,3-dicyclohexyl-D-alanyl)-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide
Formula:	C32 H42 Cl N5 O3 S
SMILES:	C3N(c1oc2c(n1)cc(Cl)cc2)CCN(C3C(NCc4cccs4)=O)C(=O)C(CC5CCCCC5)NC6CCCCC6
InChi:	InChI=1S/C32H42ClN5O3S/c33-23-13-14-29-26(19-23)36-32(41-29)37-15-16-38(28(21-37)30(39)34-20-25-12-7-17-42-25)31(40)27(18-22-8-3-1-4-9-22)35-24-10-5-2-6-11-24/h7,12-14,17,19,22,24,27-28,35H,1-6,8-11,15-16,18,20-21H2,(H,34,39)/t27-,28+/m1/s1
Definition date:	2020-05-18
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(2S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-(N,3-dicyclohexyl-D-alanyl)-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide

Q4H

Q4H
Name:	4-azanylpyrimidine-5-carbonitrile
Formula:	C5 H4 N4
SMILES:	Nc1ncncc1C#N
InChi:	InChI=1S/C5H4N4/c6-1-4-2-8-3-9-5(4)7/h2-3H,(H2,7,8,9)
Definition date:	2020-05-11
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	4-azanylpyrimidine-5-carbonitrile

Q4K

Q4K
Name:	ethyl (2~{S},3~{R})-3-(5-bromanylpyridin-2-yl)-2-fluoranyl-3-oxidanyl-propanoate
Formula:	C10 H11 Br F N O3
SMILES:	CCOC(=O)[CH](F)[CH](O)c1ccc(Br)cn1
InChi:	InChI=1S/C10H11BrFNO3/c1-2-16-10(15)8(12)9(14)7-4-3-6(11)5-13-7/h3-5,8-9,14H,2H2,1H3/t8-,9+/m0/s1
Definition date:	2020-05-11
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	ethyl (2~{S},3~{R})-3-(5-bromanylpyridin-2-yl)-2-fluoranyl-3-oxidanyl-propanoate

VEB

VEB
Name:	[oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxy-phosphoryl]methylphosphonic acid
Formula:	C7 H21 O26 P7
SMILES:	O[P](O)(=O)C[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
InChi:	InChI=1S/C7H21O26P7/c8-34(9,10)1-35(11,12)28-2-3(29-36(13,14)15)5(31-38(19,20)21)7(33-40(25,26)27)6(32-39(22,23)24)4(2)30-37(16,17)18/h2-7H,1H2,(H,11,12)(H2,8,9,10)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/t2-,3-,4-,5+,6-,7-/m0/s1
Synonyms:	PCP-InsP7
Definition date:	2021-05-11
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	[oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxy-phosphoryl]methylphosphonic acid

Q4Z

Q4Z
Name:	[(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate
Formula:	C8 H13 N O8 S
SMILES:	CC1=[NH+][CH]2[CH](O)[CH](O)[CH](CO[S]([O-])(=O)=O)O[CH]2O1
InChi:	InChI=1S/C8H13NO8S/c1-3-9-5-7(11)6(10)4(17-8(5)16-3)2-15-18(12,13)14/h4-8,10-11H,2H2,1H3,(H,12,13,14)/t4-,5-,6-,7-,8+/m1/s1
Definition date:	2020-05-12
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	[(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate

Y2A

Y2A
Name:	(2S)-2-hydroxy-2-[2-oxo-2-(phosphonooxy)ethyl]butanedioic acid
Formula:	C6 H9 O10 P
SMILES:	C(C(CC(=O)OP(O)(O)=O)(C(=O)O)O)C(O)=O
InChi:	InChI=1S/C6H9O10P/c7-3(8)1-6(12,5(10)11)2-4(9)16-17(13,14)15/h12H,1-2H2,(H,7,8)(H,10,11)(H2,13,14,15)/t6-/m0/s1
Definition date:	2021-01-28
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(2S)-2-hydroxy-2-[2-oxo-2-(phosphonooxy)ethyl]butanedioic acid

ZNV

ZNV
Name:	1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene
Formula:	C9 H9 F O
SMILES:	Fc1ccccc1OCC=C
InChi:	InChI=1S/C9H9FO/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6H,1,7H2
Definition date:	2021-05-12
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene

QN5

QN5
Name:	2-(2-methyl-1~{H}-indol-3-yl)ethanoic acid
Formula:	C11 H11 N O2
SMILES:	Cc1[nH]c2ccccc2c1CC(O)=O
InChi:	InChI=1S/C11H11NO2/c1-7-9(6-11(13)14)8-4-2-3-5-10(8)12-7/h2-5,12H,6H2,1H3,(H,13,14)
Synonyms:	2-Methylindole-3-acetic acid
Definition date:	2020-07-08
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	2-(2-methyl-1~{H}-indol-3-yl)ethanoic acid

WU1

WU1
Name:	2-[2-(3-chloranyl-4-methoxy-phenyl)ethyl]-~{N}-cyclohexyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-3-amine
Formula:	C27 H31 Cl N4 O2
SMILES:	COc1ccc(CCc2nc3cc(ccn3c2NC4CCCCC4)c5c(C)onc5C)cc1Cl
InChi:	InChI=1S/C27H31ClN4O2/c1-17-26(18(2)34-31-17)20-13-14-32-25(16-20)30-23(27(32)29-21-7-5-4-6-8-21)11-9-19-10-12-24(33-3)22(28)15-19/h10,12-16,21,29H,4-9,11H2,1-3H3
Definition date:	2020-11-13
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	2-[2-(3-chloranyl-4-methoxy-phenyl)ethyl]-~{N}-cyclohexyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-3-amine

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