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ON5
ON5
Name:(Z)-7-[(1R,2R,3R,5R)-5-chloranyl-3-oxidanyl-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]hept-5-enoic acid
Formula:C20 H33 Cl O4
SMILES:ClC1CC(O)C(/C=C/C(O)CCCCC)C1CC=C/CCCC(=O)O
InChi:InChI=1S/C20H33ClO4/c1-2-3-6-9-15(22)12-13-17-16(18(21)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1
Definition date:2013-09-26
Last modified:2014-09-12
Release date:2014-09-17
Identifier:(5Z,9beta,11alpha,12alpha,13E,15S)-9-chloro-11,15-dihydroxyprosta-5,13-dien-1-oic acid
YM2
YM2
Name:1-[(3S)-5-[4-[(E)-ETHOXYIMINOMETHYL]PHENOXY]-3-METHYL-PENTYL]-3-PYRIDIN-4-YL-IMIDAZOLIDIN-2-ONE
Formula:C23 H30 N4 O3
SMILES:O=C2N(c1ccncc1)CCN2CCC(CCOc3ccc(C=NOCC)cc3)C
InChi:InChI=1S/C23H30N4O3/c1-3-30-25-18-20-4-6-22(7-5-20)29-17-11-19(2)10-14-26-15-16-27(23(26)28)21-8-12-24-13-9-21/h4-9,12-13,18-19H,3,10-11,14-17H2,1-2H3/b25-18+/t19-/m0/s1
Definition date:2013-11-06
Last modified:2014-09-05
Release date:2014-02-12
Identifier:1-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]-3-(pyridin-4-yl)imidazolidin-2-one
ZT2
ZT2
Name:5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID
Formula:C18 H12 O5
SMILES:O=C2C(c1ccccc1C2)=Cc3ccc4OCOc4c3C(=O)O
InChi:InChI=1S/C18H12O5/c19-14-8-10-3-1-2-4-12(10)13(14)7-11-5-6-15-17(23-9-22-15)16(11)18(20)21/h1-7H,8-9H2,(H,20,21)/b13-7+
Definition date:2011-07-01
Last modified:2014-09-05
Identifier:5-[(E)-(2-oxo-2,3-dihydro-1H-inden-1-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid
ZT4
ZT4
Name:5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]METHYL}-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID
Formula:C18 H14 O5
SMILES:O=C(O)c1c(ccc2OCOc12)/C=C4c3ccccc3CC4O
InChi:InChI=1S/C18H14O5/c19-14-8-10-3-1-2-4-12(10)13(14)7-11-5-6-15-17(23-9-22-15)16(11)18(20)21/h1-7,14,19H,8-9H2,(H,20,21)/b13-7+/t14-/m0/s1
Definition date:2011-07-01
Last modified:2014-09-05
Identifier:5-{(E)-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-ylidene]methyl}-1,3-benzodioxole-4-carboxylic acid
Y7N
Y7N
Name:5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid
Formula:C24 H26 N2 O5
SMILES:O=C(NC2C(/c1ccccc1C2)=C/c3ccc4OCOc4c3C(=O)O)CCCCCN
InChi:InChI=1S/C24H26N2O5/c25-11-5-1-2-8-21(27)26-19-13-15-6-3-4-7-17(15)18(19)12-16-9-10-20-23(31-14-30-20)22(16)24(28)29/h3-4,6-7,9-10,12,19H,1-2,5,8,11,13-14,25H2,(H,26,27)(H,28,29)/b18-12+/t19-/m0/s1
Definition date:2013-12-07
Last modified:2014-09-05
Release date:2014-01-08
Identifier:5-[(E)-{(2S)-2-[(6-aminohexanoyl)amino]-2,3-dihydro-1H-inden-1-ylidene}methyl]-1,3-benzodioxole-4-carboxylic acid
TU0
TU0
Name:(E)-2-(5-BROMO-2-HYDROXYPHENYL)ETHENESULFONIC ACID
Formula:C8 H7 Br O4 S
SMILES:Brc1cc(C=CS(=O)(=O)O)c(O)cc1
InChi:InChI=1S/C8H7BrO4S/c9-7-1-2-8(10)6(5-7)3-4-14(11,12)13/h1-5,10H,(H,11,12,13)/b4-3+
Definition date:2012-10-03
Last modified:2014-09-05
Release date:2013-02-01
Identifier:(E)-2-(5-bromo-2-hydroxyphenyl)ethenesulfonic acid
1GZ
1GZ
Name:methylthioacryloyl-CoA
Formula:C25 H40 N7 O17 P3 S2
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C=CSC
InChi:InChI=1S/C25H40N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h5,8,12-14,18-20,24,35-36H,4,6-7,9-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b8-5+/t14-,18-,19-,20+,24-/m1/s1
Definition date:2013-02-01
Last modified:2014-09-05
Release date:2013-06-05
Identifier:S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2E)-3-(methylsulfanyl)prop-2-enethioate (non-preferred name)
8Y6
8Y6
Name:4-fluoranyl-6-[(7-fluoranyl-4-oxidanylidene-3H-quinazolin-6-yl)methyl]-8-(2-oxidanylidene-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
Formula:C25 H14 F2 N4 O5
SMILES:O=C1c2cc(c(F)cc2N=CN1)Cn4c(c(c5c3occc3c(F)cc45)C6=CC=CNC6=O)C(=O)O
InChi:InChI=1S/C25H14F2N4O5/c26-15-7-17-14(24(33)30-10-29-17)6-11(15)9-31-18-8-16(27)12-3-5-36-22(12)20(18)19(21(31)25(34)35)13-2-1-4-28-23(13)32/h1-8,10H,9H2,(H,28,32)(H,34,35)(H,29,30,33)
Definition date:2012-10-24
Last modified:2014-09-05
Release date:2013-10-09
Identifier:4-fluoro-6-[(7-fluoro-4-oxo-3,4-dihydroquinazolin-6-yl)methyl]-8-(2-oxo-1,2-dihydropyridin-3-yl)-6H-furo[2,3-e]indole-7-carboxylic acid
D1A
D1A
Name:N-[4-[(E)-N-carbamimidamido-C-methyl-carbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide
Formula:C18 H17 N7 O3
SMILES:[O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc3ccc(C(=NNC(=[N@H])N)C)cc3
InChi:InChI=1S/C18H17N7O3/c1-10(23-24-18(19)20)11-5-7-13(8-6-11)21-17(26)14-9-12-3-2-4-15(25(27)28)16(12)22-14/h2-9,22H,1H3,(H,21,26)(H4,19,20,24)/b23-10+
Definition date:2009-01-06
Last modified:2014-09-05
Identifier:N-{4-[(1E)-1-(2-carbamimidoylhydrazinylidene)ethyl]phenyl}-7-nitro-1H-indole-2-carboxamide
D51
D51
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
Formula:C37 H48 N10 O15 P2
SMILES:O=C4NC(=O)NC5N(c1cc(c(cc1N3C(N)(C)CC(c2ccccc2)C345)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O
InChi:InChI=1S/C37H48N10O15P2/c1-17-9-21-22(10-18(17)2)47-36(3,39)11-20(19-7-5-4-6-8-19)37(47)33(43-35(54)44-34(37)53)45(21)12-23(48)27(50)24(49)13-59-63(55,56)62-64(57,58)60-14-25-28(51)29(52)32(61-25)46-16-42-26-30(38)40-15-41-31(26)46/h4-10,15-16,20,23-25,27-29,32-33,48-52H,11-14,39H2,1-3H3,(H,55,56)(H,57,58)(H2,38,40,41)(H2,43,44,53,54)/t20-,23-,24+,25+,27-,28+,29+,32+,33-,36+,37-/m0/s1
Definition date:2014-08-05
Last modified:2014-09-05
Release date:2014-09-10
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
K5Q
K5Q
Name:(2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:C22 H19 N O7
SMILES:O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)C=C4/c3ccccc3CC4=NO
InChi:InChI=1S/C22H19NO7/c24-19(25)8-6-14-11-29-21-18(30-14)7-5-13(20(21)22(26)27)9-16-15-4-2-1-3-12(15)10-17(16)23-28/h1-5,7,9,14,28H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+,23-17+/t14-/m0/s1
Definition date:2013-11-25
Last modified:2014-09-05
Release date:2013-12-04
Identifier:(2S)-2-(2-carboxyethyl)-6-{(E)-[(2E)-2-(hydroxyimino)-2,3-dihydro-1H-inden-1-ylidene]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
1TD
1TD
Name:3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzoic acid
Formula:C16 H11 N O3
SMILES:O=C(O)c1cccc(c1)C=C3/c2ccccc2NC3=O
InChi:InChI=1S/C16H11NO3/c18-15-13(12-6-1-2-7-14(12)17-15)9-10-4-3-5-11(8-10)16(19)20/h1-9H,(H,17,18)(H,19,20)/b13-9+
Definition date:2013-11-22
Last modified:2014-09-05
Release date:2014-03-05
Identifier:3-[(E)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]benzoic acid
1WS
1WS
Name:N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-2,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide
Formula:C18 H20 F N7 O
SMILES:Fc1cccc(c1)Nc2c4c(nn2)CCc3c(nnc34)C(=O)NCCCN
InChi:InChI=1S/C18H20FN7O/c19-10-3-1-4-11(9-10)22-17-14-13(23-26-17)6-5-12-15(14)24-25-16(12)18(27)21-8-2-7-20/h1,3-4,9H,2,5-8,20H2,(H,21,27)(H,24,25)(H2,22,23,26)
Definition date:2013-04-30
Last modified:2014-09-05
Release date:2013-08-21
Identifier:N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-1,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide
MG2
MG2
Name:(2S,4R)-N-[1-(iminomethyl)cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonyl-pyrrolidine-2-carboxamide
Formula:C16 H18 F3 N3 O3 S
SMILES:O=C(NC1(C=[N@H])CC1)C3NCC(S(=O)(=O)c2ccccc2C(F)(F)F)C3
InChi:InChI=1S/C16H18F3N3O3S/c17-16(18,19)11-3-1-2-4-13(11)26(24,25)10-7-12(21-8-10)14(23)22-15(9-20)5-6-15/h1-4,9-10,12,20-21H,5-8H2,(H,22,23)/b20-9+/t10-,12+/m1/s1
Definition date:2013-06-07
Last modified:2014-09-05
Release date:2013-11-27
Identifier:(4R)-N-{1-[(E)-iminomethyl]cyclopropyl}-4-{[2-(trifluoromethyl)phenyl]sulfonyl}-L-prolinamide
H1I
H1I
Name:N-(3-(5-(1-(2-(benzo[d]thiazol-2-yl)hydrazono)ethyl)furan-2-yl)phenylsulfonyl)-6-phenylhexanamide
Formula:C31 H30 N4 O4 S2
SMILES:O=C(NS(=O)(=O)c1cccc(c1)c2oc(cc2)/C(=N/Nc3nc4ccccc4s3)C)CCCCCc5ccccc5
InChi:InChI=1S/C31H30N4O4S2/c1-22(33-34-31-32-26-16-8-9-17-29(26)40-31)27-19-20-28(39-27)24-14-10-15-25(21-24)41(37,38)35-30(36)18-7-3-6-13-23-11-4-2-5-12-23/h2,4-5,8-12,14-17,19-21H,3,6-7,13,18H2,1H3,(H,32,34)(H,35,36)/b33-22+
Definition date:2013-01-22
Last modified:2014-09-05
Release date:2013-04-24
Identifier:N-{[3-(5-{(1E)-1-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]ethyl}furan-2-yl)phenyl]sulfonyl}-6-phenylhexanamide
5EY
5EY
Name:(3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:C22 H20 O7
SMILES:O=C(O)c1c(ccc2OCC(Oc12)CCC(=O)O)/C=C4c3ccccc3CC4O
InChi:InChI=1S/C22H20O7/c23-17-10-12-3-1-2-4-15(12)16(17)9-13-5-7-18-21(20(13)22(26)27)29-14(11-28-18)6-8-19(24)25/h1-5,7,9,14,17,23H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+/t14-,17-/m1/s1
Definition date:2013-11-14
Last modified:2014-09-05
Release date:2013-11-27
Identifier:(3R)-3-(2-carboxyethyl)-6-{(E)-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-ylidene]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
MYB
MYB
Name:Decarboxylated Myriocin
Formula:C20 H39 N O4
SMILES:O=C(CCCCCC)CCCCCC/C=C/CC(O)C(O)C(N)CO
InChi:InChI=1S/C20H39NO4/c1-2-3-4-10-13-17(23)14-11-8-6-5-7-9-12-15-19(24)20(25)18(21)16-22/h9,12,18-20,22,24-25H,2-8,10-11,13-16,21H2,1H3/b12-9+/t18-,19+,20+/m0/s1
Definition date:2013-03-22
Last modified:2014-09-05
Release date:2013-09-04
Identifier:(14E,17R,18R,19S)-19-amino-17,18,20-trihydroxyicos-14-en-7-one
ODO
ODO
Name:4-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]benzene-1,3-diol
Formula:C8 H9 N O3
SMILES:N(/O)=C(c1ccc(O)cc1O)C
InChi:InChI=1S/C8H9NO3/c1-5(9-12)7-3-2-6(10)4-8(7)11/h2-4,10-12H,1H3/b9-5+
Definition date:2012-10-05
Last modified:2014-09-05
Release date:2013-06-26
Identifier:4-[(1E)-N-hydroxyethanimidoyl]benzene-1,3-diol
2UB
2UB
Name:(Z)-3-(4-chlorophenyl)-2-mercaptoacrylic acid
Formula:C9 H7 Cl O2 S
SMILES:Clc1ccc(C=C(S)C(=O)O)cc1
InChi:InChI=1S/C9H7ClO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5+
Definition date:2014-05-07
Last modified:2014-09-05
Release date:2014-08-13
Identifier:(2E)-3-(4-chlorophenyl)-2-sulfanylprop-2-enoic acid
2UQ
2UQ
Name:N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide
Formula:C13 H12 N4 O
SMILES:O=C(c1cnc(nc1)C=[N@H])NCc2ccccc2
InChi:InChI=1S/C13H12N4O/c14-6-12-15-8-11(9-16-12)13(18)17-7-10-4-2-1-3-5-10/h1-6,8-9,14H,7H2,(H,17,18)/b14-6+
Definition date:2014-05-08
Last modified:2014-09-05
Release date:2014-09-10
Identifier:N-benzyl-2-[(E)-iminomethyl]pyrimidine-5-carboxamide
7J5
7J5
Name:4-[3-[(3s)-5-[4-[(e)-ethoxyiminomethyl]phenoxy]-3-methyl-pentyl]-2-oxidanylidene-imidazolidin-1-yl]pyridine-2-carboxamide
Formula:C24 H31 N5 O4
SMILES:O=C(N)c3nccc(N2C(=O)N(CCC(CCOc1ccc(C=NOCC)cc1)C)CC2)c3
InChi:InChI=1S/C24H31N5O4/c1-3-33-27-17-19-4-6-21(7-5-19)32-15-10-18(2)9-12-28-13-14-29(24(28)31)20-8-11-26-22(16-20)23(25)30/h4-8,11,16-18H,3,9-10,12-15H2,1-2H3,(H2,25,30)/b27-17+/t18-/m0/s1
Definition date:2013-11-12
Last modified:2014-09-05
Release date:2014-02-12
Identifier:4-{3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]-2-oxoimidazolidin-1-yl}pyridine-2-carboxamide
7RD
7RD
Name:(R,E)-3-(4-AZIDOBUTYL)-4-HYDROXY-5-METHYL-5-(2-METHYLBUTA-1,3-DIEN-1-YL)THIOPHEN-2(5H)-ONE
Formula:C14 H19 N3 O2 S
SMILES:O=C1SC(/C=C(/C=C)C)(C(O)=C1CCCC/N=[N+]=[N-])C
InChi:InChI=1S/C14H19N3O2S/c1-4-10(2)9-14(3)12(18)11(13(19)20-14)7-5-6-8-16-17-15/h4,9,18H,1,5-8H2,2-3H3/b10-9+/t14-/m1/s1
Definition date:2013-09-19
Last modified:2014-09-05
Release date:2013-10-09
Identifier:(5R)-3-(4-azidobutyl)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
7VR
7VR
Name:4-((5-(2-oxo-3-(pyridin-4-yl)imidazolidin-1-yl)pentyl)oxy)benzaldehyde O-ethyl oxime
Formula:C22 H28 N4 O3
SMILES:O=C2N(c1ccncc1)CCN2CCCCCOc3ccc(C=NOCC)cc3
InChi:InChI=1S/C22H28N4O3/c1-2-29-24-18-19-6-8-21(9-7-19)28-17-5-3-4-14-25-15-16-26(22(25)27)20-10-12-23-13-11-20/h6-13,18H,2-5,14-17H2,1H3/b24-18+
Definition date:2013-11-05
Last modified:2014-09-05
Release date:2014-02-12
Identifier:1-(5-{4-[(E)-(ethoxyimino)methyl]phenoxy}pentyl)-3-(pyridin-4-yl)imidazolidin-2-one
PHX
PHX
Name:4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4(5H)-YLIDENE)METHYL]AMINO}BUTANOIC ACID
Formula:C14 H14 N2 O4
SMILES:O=C1OC(=NC1=CNCCCC(=O)O)c2ccccc2
InChi:InChI=1S/C14H14N2O4/c17-12(18)7-4-8-15-9-11-14(19)20-13(16-11)10-5-2-1-3-6-10/h1-3,5-6,9,15H,4,7-8H2,(H,17,18)
Definition date:2006-04-09
Last modified:2014-09-05
Identifier:4-{[(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}butanoic acid
JG7
JG7
Name:(2S,4R)-4-[2-chloranyl-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(trifluoromethyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
Formula:C26 H33 Cl F3 N5 O4 S
SMILES:FC(F)(F)C5(C(=O)N2C(C(=O)NC1(C=[N@H])CC1)CC(C2)S(=O)(=O)c4ccc(N3CCN(CC)CC3)cc4Cl)CC5
InChi:InChI=1S/C26H33ClF3N5O4S/c1-2-33-9-11-34(12-10-33)17-3-4-21(19(27)13-17)40(38,39)18-14-20(22(36)32-24(16-31)5-6-24)35(15-18)23(37)25(7-8-25)26(28,29)30/h3-4,13,16,18,20,31H,2,5-12,14-15H2,1H3,(H,32,36)/b31-16+/t18-,20+/m1/s1
Definition date:2013-06-07
Last modified:2014-09-05
Release date:2014-06-18
Identifier:(4R)-4-{[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl}-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-L-prolinamide

222415

數據於2024-07-10公開中

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