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PDB Info pages Status search Chemie search: 36935 results BIRD

U6B

U6B
Name:	4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
Formula:	C22 H24 N4 O2
SMILES:	O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3(N)CCOCC3
InChi:	InChI=1S/C22H24N4O2/c23-14-17-3-7-19(8-4-17)18-5-1-16(2-6-18)13-20(15-24)26-21(27)22(25)9-11-28-12-10-22/h1-8,15,20,24H,9-13,25H2,(H,26,27)/b24-15+/t20-/m0/s1
Definition date:	2013-10-31
Last modified:	2024-09-27
Release date:	2014-03-19
Identifier:	4-amino-N-[(2S,3E)-1-(4'-cyanobiphenyl-4-yl)-3-iminopropan-2-yl]tetrahydro-2H-pyran-4-carboxamide

KEO

KEO
Name:	e(R)-beta-lysyl-hydroxylysine
Formula:	C12 H26 N4 O4
SMILES:	NCCC[CH](N)CC(=O)NCC[CH](O)C[CH](N)C(O)=O
InChi:	InChI=1S/C12H26N4O4/c13-4-1-2-8(14)6-11(18)16-5-3-9(17)7-10(15)12(19)20/h8-10,17H,1-7,13-15H2,(H,16,18)(H,19,20)/t8-,9-,10-/m0/s1
Definition date:	2017-10-05
Last modified:	2024-09-27
Release date:	2017-11-22
Identifier:	(2~{S},4~{S})-2-azanyl-6-[[(3~{S})-3,6-bis(azanyl)hexanoyl]amino]-4-oxidanyl-hexanoic acid

QJN

QJN
Name:	(1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol
Formula:	C20 H38 O10
SMILES:	CCCCCCCO[CH]1[CH](O)[CH](O)[CH](O[CH]1CO)O[CH]2[CH](O)[CH](O)C[CH](O)[CH]2CO
InChi:	InChI=1S/C20H38O10/c1-2-3-4-5-6-7-28-19-14(10-22)29-20(17(27)16(19)26)30-18-11(9-21)12(23)8-13(24)15(18)25/h11-27H,2-10H2,1H3/t11-,12+,13-,14+,15+,16+,17+,18+,19+,20+/m0/s1
Definition date:	2020-06-18
Last modified:	2024-09-27
Release date:	2021-02-10
Identifier:	(1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol

YJ8

YJ8
Name:	(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
Formula:	C25 H25 Cl I N3 O4 S
SMILES:	O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(I)cc3)CC4)C5
InChi:	InChI=1S/C25H25ClIN3O4S/c26-19-3-1-2-4-21(19)35(33,34)18-13-20(22(31)29-24(15-28)9-10-24)30(14-18)23(32)25(11-12-25)16-5-7-17(27)8-6-16/h1-8,15,18,20,28H,9-14H2,(H,29,31)/b28-15+/t18-,20+/m1/s1
Definition date:	2011-05-19
Last modified:	2024-09-27
Identifier:	(4R)-4-[(2-chlorophenyl)sulfonyl]-N-[1-(iminomethyl)cyclopropyl]-1-{[1-(4-iodophenyl)cyclopropyl]carbonyl}-L-prolinamide

ICY

ICY
Name:	S-(2-iodobenzyl)-L-cysteine
Formula:	C10 H12 I N O2 S
SMILES:	Ic1ccccc1CSCC(C(=O)O)N
InChi:	InChI=1S/C10H12INO2S/c11-8-4-2-1-3-7(8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1
Definition date:	2011-02-16
Last modified:	2024-09-27
Identifier:	S-(2-iodobenzyl)-L-cysteine

YJ9

YJ9
Name:	(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
Formula:	C26 H25 Cl F3 N3 O4 S
SMILES:	O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(cc3)C(F)(F)F)CC4)C5
InChi:	InChI=1S/C26H25ClF3N3O4S/c27-19-3-1-2-4-21(19)38(36,37)18-13-20(22(34)32-24(15-31)9-10-24)33(14-18)23(35)25(11-12-25)16-5-7-17(8-6-16)26(28,29)30/h1-8,15,18,20,31H,9-14H2,(H,32,34)/b31-15+/t18-,20+/m1/s1
Definition date:	2011-05-19
Last modified:	2024-09-27
Identifier:	(4R)-4-[(2-chlorophenyl)sulfonyl]-N-[1-(iminomethyl)cyclopropyl]-1-({1-[4-(trifluoromethyl)phenyl]cyclopropyl}carbonyl)-L-prolinamide

ACD

ACD
Name:	ARACHIDONIC ACID
Formula:	C20 H32 O2
SMILES:	O=C(O)CCCC=C/CC=C/CC=C/CC=C/CCCCC
InChi:	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

Y1Y

Y1Y
Name:	3-amino-2,3-dideoxy-5-O-(5-methylthiophene-2-carbonyl)-D-erythro-pentonic acid
Formula:	C11 H15 N O5 S
SMILES:	Cc1sc(cc1)C(=O)OCC(C(N)CC(O)=O)O
InChi:	InChI=1S/C11H15NO5S/c1-6-2-3-9(18-6)11(16)17-5-8(13)7(12)4-10(14)15/h2-3,7-8,13H,4-5,12H2,1H3,(H,14,15)/t7-,8+/m0/s1
Definition date:	2020-06-02
Last modified:	2024-09-27
Release date:	2021-06-02
Identifier:	3-amino-2,3-dideoxy-5-O-(5-methylthiophene-2-carbonyl)-D-erythro-pentonic acid

XL5

XL5
Name:	N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-fluorophenyl]propanamide
Formula:	C22 H21 Cl2 F N4 O4
SMILES:	c1(c(c(c(Cl)c(OC)c1)COc3cnc(Nc2c(cccc2NC(CC)=O)F)nc3)Cl)OC
InChi:	InChI=1S/C22H21Cl2FN4O4/c1-4-18(30)28-15-7-5-6-14(25)21(15)29-22-26-9-12(10-27-22)33-11-13-19(23)16(31-2)8-17(32-3)20(13)24/h5-10H,4,11H2,1-3H3,(H,28,30)(H,26,27,29)
Definition date:	2017-11-05
Last modified:	2024-09-27
Release date:	2019-07-10
Identifier:	N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-fluorophenyl]propanamide

XL6

XL6
Name:	N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-methylphenyl]propanamide
Formula:	C23 H24 Cl2 N4 O4
SMILES:	c1(OC)c(Cl)c(c(c(c1)OC)Cl)COc2cnc(nc2)Nc3c(NC(CC)=O)cccc3C
InChi:	InChI=1S/C23H24Cl2N4O4/c1-5-19(30)28-16-8-6-7-13(2)22(16)29-23-26-10-14(11-27-23)33-12-15-20(24)17(31-3)9-18(32-4)21(15)25/h6-11H,5,12H2,1-4H3,(H,28,30)(H,26,27,29)
Definition date:	2017-10-28
Last modified:	2024-09-27
Release date:	2019-07-10
Identifier:	N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-methylphenyl]propanamide

ID1

ID1
Name:	Imipenem
Formula:	C12 H19 N3 O4 S
SMILES:	C[CH](O)[CH](C=O)[CH]1C[CH](SCCN=CN)C(=N1)C(O)=O
InChi:	InChI=1S/C12H19N3O4S/c1-7(17)8(5-16)9-4-10(11(15-9)12(18)19)20-3-2-14-6-13/h5-10,17H,2-4H2,1H3,(H2,13,14)(H,18,19)/t7-,8-,9-,10-/m1/s1
Definition date:	2015-11-14
Last modified:	2024-09-27
Release date:	2016-09-21
Identifier:	(2~{R},4~{R})-4-[2-[(~{Z})-azanylmethylideneamino]ethylsulfanyl]-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

ACF

ACF
Name:	3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-4-CHLOROBENZOIC ACID
Formula:	C18 H24 Cl N3 O4
SMILES:	O=C(O)c3cc(OCC2NC(C(=O)N1C(CN)CCC1)CC2)c(Cl)cc3
InChi:	InChI=1S/C18H24ClN3O4/c19-14-5-3-11(18(24)25)8-16(14)26-10-12-4-6-15(21-12)17(23)22-7-1-2-13(22)9-20/h3,5,8,12-13,15,21H,1-2,4,6-7,9-10,20H2,(H,24,25)/t12-,13+,15+/m1/s1
Definition date:	2006-03-09
Last modified:	2024-09-27
Identifier:	3-{[(2R,5S)-5-{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methoxy}-4-chlorobenzoic acid

X5V

X5V
Name:	N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine
Formula:	C17 H16 N2 O8
SMILES:	Oc1c(cccc1O)C(=O)NC(C(=O)O)C(O)Cc1ccc(cc1)N(=O)=O
InChi:	InChI=1S/C17H16N2O8/c20-12-3-1-2-11(15(12)22)16(23)18-14(17(24)25)13(21)8-9-4-6-10(7-5-9)19(26)27/h1-7,13-14,20-22H,8H2,(H,18,23)(H,24,25)/t13-,14+/m1/s1
Definition date:	2022-10-31
Last modified:	2024-09-27
Release date:	2023-02-08
Identifier:	N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine

XL7

XL7
Name:	N-[3-chloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-5-fluorophenyl]propanamide
Formula:	C22 H20 Cl3 F N4 O4
SMILES:	c1(cc(c(c(c1Cl)COc2cnc(nc2)Nc3c(NC(CC)=O)cc(cc3Cl)F)Cl)OC)OC
InChi:	InChI=1S/C22H20Cl3FN4O4/c1-4-18(31)29-15-6-11(26)5-14(23)21(15)30-22-27-8-12(9-28-22)34-10-13-19(24)16(32-2)7-17(33-3)20(13)25/h5-9H,4,10H2,1-3H3,(H,29,31)(H,27,28,30)
Definition date:	2017-11-05
Last modified:	2024-09-27
Release date:	2019-07-10
Identifier:	N-[3-chloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-5-fluorophenyl]propanamide

VEE

VEE
Name:	(1R,2S,3R,4S,5R,6R)-5-(8-azidooctylamino)-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Formula:	C15 H30 N4 O4
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)C[CH]1NCCCCCCCCN=[N+]=[N-]
InChi:	InChI=1S/C15H30N4O4/c16-19-18-8-6-4-2-1-3-5-7-17-12-9-13(21)15(23)14(22)11(12)10-20/h11-15,17,20-23H,1-10H2/t11-,12-,13+,14+,15+/m0/s1
Synonyms:	N-alkyl mannocyclophellitol aziridine
Definition date:	2021-05-11
Last modified:	2024-09-27
Release date:	2022-02-02
Identifier:	(1~{R},2~{R},3~{R},4~{R},5~{S})-5-(8-azidooctylamino)-4-(hydroxymethyl)cyclohexane-1,2,3-triol

XL8

XL8
Name:	N-[3,5-dichloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)phenyl]propanamide
Formula:	C22 H20 Cl4 N4 O4
SMILES:	c1(c(Cl)c(c(c(c1)OC)Cl)COc3cnc(Nc2c(cc(cc2NC(CC)=O)Cl)Cl)nc3)OC
InChi:	InChI=1S/C22H20Cl4N4O4/c1-4-18(31)29-15-6-11(23)5-14(24)21(15)30-22-27-8-12(9-28-22)34-10-13-19(25)16(32-2)7-17(33-3)20(13)26/h5-9H,4,10H2,1-3H3,(H,29,31)(H,27,28,30)
Definition date:	2017-11-05
Last modified:	2024-09-27
Release date:	2019-07-10
Identifier:	N-[3,5-dichloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)phenyl]propanamide

LMB

LMB
Name:	Leptomycin B, bound form
Formula:	C33 H52 O7
SMILES:	O=C(O)CCC(C)C(O)/C=C/C(=CC(C)C/C=C/C(=C/C(C(=O)C(C)C(O)C(C)CC(=CC(=O)O)C)C)C)CC
InChi:	InChI=1S/C33H52O7/c1-9-28(14-15-29(34)24(5)13-16-30(35)36)19-22(3)12-10-11-21(2)17-25(6)32(39)27(8)33(40)26(7)18-23(4)20-31(37)38/h10-11,14-15,17,19-20,22,24-27,29,33-34,40H,9,12-13,16,18H2,1-8H3,(H,35,36)(H,37,38)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1
Definition date:	2012-10-11
Last modified:	2024-09-27
Release date:	2013-01-04
Identifier:	(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20R,21S)-17-ethyl-6,20-dihydroxy-3,5,7,9,11,15,21-heptamethyl-8-oxotetracosa-2,10,12,16,18-pentaenedioic acid

YYZ

YYZ
Name:	(2E)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enoic acid
Formula:	C9 H6 Cl2 O3
SMILES:	C([C@H]=Cc1cc(Cl)c(O)c(c1)Cl)(O)=O
InChi:	InChI=1S/C9H6Cl2O3/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h1-4,14H,(H,12,13)/b2-1+
Definition date:	2018-09-18
Last modified:	2024-09-27
Release date:	2019-05-29
Identifier:	(2E)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enoic acid

LMC

LMC
Name:	(2E,4E,6E)-3-methyl-6-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)hexa-2,4-dienal
Formula:	C18 H21 N O
SMILES:	O=CC=C(C=CC=C2N(c1ccccc1C2(C)C)C)C
InChi:	InChI=1S/C18H21NO/c1-14(12-13-20)8-7-11-17-18(2,3)15-9-5-6-10-16(15)19(17)4/h5-13H,1-4H3/b8-7+,14-12+,17-11+
Synonyms:	(2E,4E,6Z)-3-methyl-6-(1,3,3-trimethylindolin-2-ylidene)hexa-2,4-dienal
Definition date:	2008-12-09
Last modified:	2024-09-27
Identifier:	(2E,4E,6E)-3-methyl-6-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)hexa-2,4-dienal

XL9

XL9
Name:	N-[(3S,4S)-3-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}oxan-4-yl]propanamide
Formula:	C24 H26 Cl2 N4 O4
SMILES:	c4(c(Cl)c(c1ccc3c(c1)cnc(NC2COCCC2NC(CC)=O)n3)c(c(c4)OC)Cl)OC
InChi:	InChI=1S/C24H26Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h5-6,9-11,16-17H,4,7-8,12H2,1-3H3,(H,28,31)(H,27,29,30)/t16-,17+/m0/s1
Definition date:	2017-11-05
Last modified:	2024-09-27
Release date:	2019-07-10
Identifier:	N-[(3S,4S)-3-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}oxan-4-yl]propanamide

L8X

L8X
Name:	methyl (1S,3R)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
Formula:	C23 H21 Cl N2 O5
SMILES:	O=C(OC)c1ccc(cc1)C1c2[NH]c3ccccc3c2CC(C(=O)OC)N1C(=O)CCl
InChi:	InChI=1S/C23H21ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,18,21,25H,11-12H2,1-2H3/t18-,21+/m1/s1
Definition date:	2022-03-01
Last modified:	2024-09-27
Release date:	2022-12-07
Identifier:	methyl (1S,3R)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

VEG

VEG
Name:	ethyl N-[(2R)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate
Formula:	C25 H33 N3 O4
SMILES:	N(c1ccc(C(C)(C)C)cc1)(C(C(NCCC(OCC)=O)=O)c2cnccc2)C(=O)CC
InChi:	InChI=1S/C25H33N3O4/c1-6-21(29)28(20-12-10-19(11-13-20)25(3,4)5)23(18-9-8-15-26-17-18)24(31)27-16-14-22(30)32-7-2/h8-13,15,17,23H,6-7,14,16H2,1-5H3,(H,27,31)/t23-/m1/s1
Definition date:	2020-08-05
Last modified:	2024-09-27
Release date:	2020-12-02
Identifier:	ethyl N-[(2R)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate

YJG

YJG
Name:	2-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}phenyl)acetamide
Formula:	C20 H20 Cl N5 O4 S
SMILES:	O=C(CN1N=CC=C(Cl)C1=O)Nc1ccc(C)c(c1)S(=O)(=O)NCCc1ccccn1
InChi:	InChI=1S/C20H20ClN5O4S/c1-14-5-6-16(25-19(27)13-26-20(28)17(21)8-10-23-26)12-18(14)31(29,30)24-11-7-15-4-2-3-9-22-15/h2-6,8-10,12,24H,7,11,13H2,1H3,(H,25,27)
Definition date:	2021-03-10
Last modified:	2024-09-27
Release date:	2021-03-17
Identifier:	2-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}phenyl)acetamide

IRK

IRK
Name:	(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2S)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
Formula:	C21 H37 N3 O8 S
SMILES:	CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C21H37N3O8S/c1-4-5-13-9-15(13)11-32-21(28)24-16(8-12(2)3)19(26)23-17(20(27)33(29,30)31)10-14-6-7-22-18(14)25/h12-17,20,27H,4-11H2,1-3H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t13-,14-,15-,16-,17-,20+/m0/s1
Definition date:	2022-01-27
Last modified:	2024-09-27
Release date:	2022-03-02
Identifier:	(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2S)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid

YJI

YJI
Name:	N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-beta-alaninamide
Formula:	C13 H27 N2 O8 P S
SMILES:	O=C(NCCSCCO)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
InChi:	InChI=1S/C13H27N2O8PS/c1-13(2,9-23-24(20,21)22)11(18)12(19)15-4-3-10(17)14-5-7-25-8-6-16/h11,16,18H,3-9H2,1-2H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m0/s1
Definition date:	2023-02-08
Last modified:	2024-09-27
Release date:	2023-06-14
Identifier:	N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-beta-alaninamide

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