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78Q
78Q
表記:(2R,3R,6E)-7-[3-({[(3S)-hexahydropyridazine-3-carbonyl]oxy}methyl)phenyl]-3-methoxy-2-methylhept-6-enoic acid
組成式:C21 H30 N2 O5
SMILES:N1NCCCC1C(OCc2cccc(c2)C=CCCC(C(C(O)=O)C)OC)=O
InChi:InChI=1S/C21H30N2O5/c1-15(20(24)25)19(27-2)11-4-3-7-16-8-5-9-17(13-16)14-28-21(26)18-10-6-12-22-23-18/h3,5,7-9,13,15,18-19,22-23H,4,6,10-12,14H2,1-2H3,(H,24,25)/b7-3+/t15-,18+,19-/m1/s1
定義日:2016-09-12
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:(2R,3R,6E)-7-[3-({[(3S)-hexahydropyridazine-3-carbonyl]oxy}methyl)phenyl]-3-methoxy-2-methylhept-6-enoic acid
78R
78R
表記:11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone
組成式:C35 H46 N4 O7
SMILES:N1N4CCCC1C(OCc2cccc(c2)C=CCCC(C(C(NC(C(=O)NC(Cc3cccc(c3)O)C4=O)C(C)C)=O)C)OC)=O
InChi:InChI=1S/C35H46N4O7/c1-22(2)31-33(42)36-29(20-25-12-8-14-27(40)19-25)34(43)39-17-9-15-28(38-39)35(44)46-21-26-13-7-11-24(18-26)10-5-6-16-30(45-4)23(3)32(41)37-31/h5,7-8,10-14,18-19,22-23,28-31,38,40H,6,9,15-17,20-21H2,1-4H3,(H,36,42)(H,37,41)/b10-5+/t23-,28+,29+,30-,31+/m1/s1
定義日:2016-09-12
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:(5~{S},11~{S},14~{S},17~{R},18~{R},21~{E})-11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-14-propan-2-yl-3-oxa-9,12,15,28-tetrazatricyclo[21.3.1.1^{5,9}]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone
78X
78X
表記:11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone
組成式:C36 H48 N4 O7
SMILES:N14NC(CCC1)C(OC(c2cccc(c2)C=CCCC(C(C(=O)NC(C(NC(Cc3cccc(c3)O)C4=O)=O)C(C)C)C)OC)C)=O
InChi:InChI=1S/C36H48N4O7/c1-22(2)32-34(43)37-30(21-26-13-9-15-28(41)20-26)35(44)40-18-10-16-29(39-40)36(45)47-24(4)27-14-8-12-25(19-27)11-6-7-17-31(46-5)23(3)33(42)38-32/h6,8-9,11-15,19-20,22-24,29-32,39,41H,7,10,16-18,21H2,1-5H3,(H,37,43)(H,38,42)/b11-6+/t23-,24-,29+,30+,31-,32+/m1/s1
定義日:2016-09-12
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:(2~{R},5~{S},11~{S},14~{S},17~{R},18~{R},21~{E})-11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-14-propan-2-yl-3-oxa-9,12,15,28-tetrazatricyclo[21.3.1.1^{5,9}]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone
838
838
表記:18-methoxy-2,11,17-trimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone
組成式:C30 H44 N4 O6
SMILES:N21C(C(NC(C(NC(=O)C(C)C(CCC=Cc3cc(C(OC(C(N1)CCC2)=O)C)ccc3)OC)C(C)C)=O)C)=O
InChi:InChI=1S/C30H44N4O6/c1-18(2)26-28(36)31-20(4)29(37)34-16-10-14-24(33-34)30(38)40-21(5)23-13-9-12-22(17-23)11-7-8-15-25(39-6)19(3)27(35)32-26/h7,9,11-13,17-21,24-26,33H,8,10,14-16H2,1-6H3,(H,31,36)(H,32,35)/b11-7+/t19-,20+,21-,24+,25-,26+/m1/s1
定義日:2016-09-12
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:(2~{R},5~{S},11~{S},14~{S},17~{R},18~{R},21~{E})-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,28-tetrazatricyclo[21.3.1.1^{5,9}]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone
KPR
KPR
表記:[(~{E},4~{S})-4-azanyl-3-oxidanylidene-pent-1-enyl] dihydrogen phosphate
組成式:C5 H10 N O5 P
SMILES:C[CH](N)C(=O)C=CO[P](O)(O)=O
InChi:InChI=1S/C5H10NO5P/c1-4(6)5(7)2-3-11-12(8,9)10/h2-4H,6H2,1H3,(H2,8,9,10)/b3-2+/t4-/m0/s1
定義日:2016-08-11
最終更新日:2017-01-13
公開日:2017-01-18
識別子（ID）:[(~{E},4~{S})-4-azanyl-3-oxidanylidene-pent-1-enyl] dihydrogen phosphate
7EG
7EG
表記:2~3~-[(E)-(hydroxyimino)methyl][1~1~,2~1~:2~2~,3~1~-terphenyl]-1~4~,2~4~,3~4~-triol
組成式:C19 H15 N O4
SMILES:Oc1ccc(cc1)c2c(c(O)ccc2c3ccc(cc3)O)C=NO
InChi:InChI=1S/C19H15NO4/c21-14-5-1-12(2-6-14)16-9-10-18(23)17(11-20-24)19(16)13-3-7-15(22)8-4-13/h1-11,21-24H/b20-11+
定義日:2016-10-14
最終更新日:2017-01-13
公開日:2017-01-18
識別子（ID）:2~3~-[(E)-(hydroxyimino)methyl][1~1~,2~1~:2~2~,3~1~-terphenyl]-1~4~,2~4~,3~4~-triol
7EL
7EL
表記:2-chloro-4-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-3,4'-diol
組成式:C13 H10 Cl N O3
SMILES:Oc2ccc(c1c(c(O)c([C@H]=NO)cc1)Cl)cc2
InChi:InChI=1S/C13H10ClNO3/c14-12-11(8-1-4-10(16)5-2-8)6-3-9(7-15-18)13(12)17/h1-7,16-18H/b15-7+
定義日:2016-10-14
最終更新日:2017-01-13
公開日:2017-01-18
識別子（ID）:2-chloro-4-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-3,4'-diol
7G2
7G2
表記:3-fluoro-3'-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol
組成式:C13 H10 F N O3
SMILES:Oc1c(cc(cc1)c2ccc(c(c2)C=NO)O)F
InChi:InChI=1S/C13H10FNO3/c14-11-6-9(2-4-13(11)17)8-1-3-12(16)10(5-8)7-15-18/h1-7,16-18H/b15-7+
定義日:2016-10-19
最終更新日:2017-01-13
公開日:2017-01-18
識別子（ID）:3-fluoro-3'-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol
7HJ
7HJ
表記:N,N-diethyl-N~2~-[(2E)-3-phenylprop-2-enoyl]-L-asparaginyl-4-fluoro-N-[(naphthalen-1-yl)methyl]-L-phenylalaninamide
組成式:C37 H39 F N4 O4
SMILES:C([C@H]=Cc1ccccc1)(=O)NC(C(=O)NC(Cc2ccc(cc2)F)C(=O)NCc3c4c(ccc3)cccc4)CC(=O)N(CC)CC
InChi:InChI=1S/C37H39FN4O4/c1-3-42(4-2)35(44)24-33(40-34(43)22-19-26-11-6-5-7-12-26)37(46)41-32(23-27-17-20-30(38)21-18-27)36(45)39-25-29-15-10-14-28-13-8-9-16-31(28)29/h5-22,32-33H,3-4,23-25H2,1-2H3,(H,39,45)(H,40,43)(H,41,46)/b22-19+/t32-,33-/m0/s1
定義日:2016-10-28
最終更新日:2017-01-06
公開日:2017-01-11
識別子（ID）:N,N-diethyl-N~2~-[(2E)-3-phenylprop-2-enoyl]-L-asparaginyl-4-fluoro-N-[(naphthalen-1-yl)methyl]-L-phenylalaninamide
7OD
7OD
表記:(2E,5R)-5-hydroxy-2-methylhept-2-enoic acid
組成式:C8 H14 O3
SMILES:O=C(O)C(C)=[C@H]CC(O)CC
InChi:InChI=1S/C8H14O3/c1-3-7(9)5-4-6(2)8(10)11/h4,7,9H,3,5H2,1-2H3,(H,10,11)/b6-4+/t7-/m1/s1
定義日:2016-11-22
最終更新日:2017-01-06
公開日:2017-01-11
識別子（ID）:(2E,5R)-5-hydroxy-2-methylhept-2-enoic acid
7SG
7SG
表記:(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
組成式:C24 H35 N4 O19 P3
SMILES:O=P(O)(OCc1c(c(O)c(C)nc1)C=NC4C(O)C(OC(OP(OP(OCC3OC(N2C(NC(=O)C(=C2)C)=O)CC3O)(O)=O)(O)=O)C4O)C)O
InChi:InChI=1S/C24H35N4O19P3/c1-10-7-28(24(34)27-22(10)33)17-4-15(29)16(45-17)9-43-49(38,39)47-50(40,41)46-23-21(32)18(20(31)12(3)44-23)26-6-14-13(8-42-48(35,36)37)5-25-11(2)19(14)30/h5-7,12,15-18,20-21,23,29-32H,4,8-9H2,1-3H3,(H,38,39)(H,40,41)(H,27,33,34)(H2,35,36,37)/b26-6+/t12-,15+,16-,17-,18+,20+,21-,23-/m1/s1
定義日:2016-12-03
最終更新日:2017-01-06
公開日:2017-01-11
識別子（ID）:(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
ZHB
ZHB
表記:(3S,7S,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
組成式:C18 H24 O5
SMILES:C1C(CCCC=Cc2c(C(OC(CC1)C)=O)c(cc(O)c2)O)O
InChi:InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/m0/s1
定義日:2016-03-08
最終更新日:2016-12-30
公開日:2017-01-04
識別子（ID）:(3S,7S,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
4XA
4XA
表記:3-(5,6-dimethyl-2H-isoindol-2-yl)-N'-[(E)-furan-2-ylmethylidene]benzohydrazide
組成式:C22 H19 N3 O2
SMILES:c1c(C)c(cc2c1cn(c2)c4cc(C(=O)NN=[C@H]c3occc3)ccc4)C
InChi:InChI=1S/C22H19N3O2/c1-15-9-18-13-25(14-19(18)10-16(15)2)20-6-3-5-17(11-20)22(26)24-23-12-21-7-4-8-27-21/h3-14H,1-2H3,(H,24,26)/b23-12+
定義日:2015-06-16
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:3-(5,6-dimethyl-2H-isoindol-2-yl)-N'-[(E)-furan-2-ylmethylidene]benzohydrazide
72J
72J
表記:7-(N-(10-hydroxydecanoyl)-aminopentenyl)-7-deaza-2'-dATP
組成式:C26 H44 N5 O14 P3
SMILES:Nc1ncnc2n(cc(C=CCCCNC(=O)CCCCCCCCCO)c12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
InChi:InChI=1S/C26H44N5O14P3/c27-25-24-19(11-7-6-9-13-28-22(34)12-8-4-2-1-3-5-10-14-32)16-31(26(24)30-18-29-25)23-15-20(33)21(43-23)17-42-47(38,39)45-48(40,41)44-46(35,36)37/h7,11,16,18,20-21,23,32-33H,1-6,8-10,12-15,17H2,(H,28,34)(H,38,39)(H,40,41)(H2,27,29,30)(H2,35,36,37)/b11-7+/t20-,21+,23+/m0/s1
定義日:2016-08-16
最終更新日:2016-12-09
公開日:2016-12-14
識別子（ID）:[[(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[(~{E})-5-(10-oxidanyldecanoylamino)pent-1-enyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
AUL
AUL
表記:2'-deoxy-5-{(1E)-5-[(10-hydroxydecanoyl)amino]pent-1-en-1-yl}uridine 5'-(tetrahydrogen triphosphate)
組成式:C24 H42 N3 O16 P3
SMILES:O=C(CCCCCCCCCO)NCCC[C@H]=CC=1C(NC(N(C=1)C2OC(C(C2)O)COP(OP(O)(=O)OP(O)(O)=O)(O)=O)=O)=O
InChi:InChI=1S/C24H42N3O16P3/c28-14-10-5-3-1-2-4-8-12-21(30)25-13-9-6-7-11-18-16-27(24(32)26-23(18)31)22-15-19(29)20(41-22)17-40-45(36,37)43-46(38,39)42-44(33,34)35/h7,11,16,19-20,22,28-29H,1-6,8-10,12-15,17H2,(H,25,30)(H,36,37)(H,38,39)(H,26,31,32)(H2,33,34,35)/b11-7+/t19-,20+,22+/m0/s1
定義日:2016-03-17
最終更新日:2016-12-02
公開日:2016-12-07
識別子（ID）:2'-deoxy-5-{(1E)-5-[(10-hydroxydecanoyl)amino]pent-1-en-1-yl}uridine 5'-(tetrahydrogen triphosphate)
42K
42K
表記:4-[(2Z)-2-(7-oxidanylidene-3,6-dihydropyrrolo[3,2-e]benzotriazol-8-ylidene)hydrazinyl]benzenesulfonamide
組成式:C14 H11 N7 O3 S
SMILES:N[S](=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc4[nH]nnc4c23)cc1
InChi:InChI=1S/C14H11N7O3S/c15-25(23,24)8-3-1-7(2-4-8)17-19-13-11-9(16-14(13)22)5-6-10-12(11)20-21-18-10/h1-6,17H,(H2,15,23,24)(H,16,19,22)(H,18,20,21)
定義日:2012-06-15
最終更新日:2016-11-21
識別子（ID）:4-[(2Z)-2-(7-oxidanylidene-3,6-dihydropyrrolo[3,2-e]benzotriazol-8-ylidene)hydrazinyl]benzenesulfonamide
C65
C65
表記:(2E)-N-hydroxy-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-enamide
組成式:C15 H13 N3 O2
SMILES:c1cccc(c1)N=Nc2ccc(cc2)C=CC(NO)=O
InChi:InChI=1S/C15H13N3O2/c19-15(18-20)11-8-12-6-9-14(10-7-12)17-16-13-4-2-1-3-5-13/h1-11,20H,(H,18,19)/b11-8+,17-16+
定義日:2016-05-04
最終更新日:2016-11-18
公開日:2016-11-23
識別子（ID）:(2E)-N-hydroxy-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-enamide
TQL
TQL
表記:4-[(E)-N-oxidanyl-C-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol
組成式:C12 H10 N2 O3
SMILES:ON=C(c1cccnc1)c2ccc(O)cc2O
InChi:InChI=1S/C12H10N2O3/c15-9-3-4-10(11(16)6-9)12(14-17)8-2-1-5-13-7-8/h1-7,15-17H/b14-12+
定義日:2015-11-13
最終更新日:2016-11-18
公開日:2016-11-23
識別子（ID）:4-[(E)-N-oxidanyl-C-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol
9RB
9RB
表記:(2E)-N-hydroxy-3-{4-[(E)-(1,3,5-trimethyl-1H-pyrazol-4-yl)diazenyl]phenyl}prop-2-enamide
組成式:C15 H17 N5 O2
SMILES:Cn1nc(C)c(N=Nc2ccc(C=CC(=O)NO)cc2)c1C
InChi:InChI=1S/C15H17N5O2/c1-10-15(11(2)20(3)18-10)17-16-13-7-4-12(5-8-13)6-9-14(21)19-22/h4-9,22H,1-3H3,(H,19,21)/b9-6+,17-16+
定義日:2016-03-23
最終更新日:2016-11-18
公開日:2016-11-23
識別子（ID）:(~{E})-~{N}-oxidanyl-3-[4-[(~{E})-(1,3,5-trimethylpyrazol-4-yl)diazenyl]phenyl]prop-2-enamide
6UN
6UN
表記:(3~{E},5~{E})-6-oxidanyl-2-oxidanylidene-hexa-3,5-dienoic acid
組成式:C6 H6 O4
SMILES:OC=CC=CC(=O)C(O)=O
InChi:InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,7H,(H,9,10)/b3-1+,4-2+
定義日:2016-06-27
最終更新日:2016-11-04
公開日:2016-11-09
識別子（ID）:(3~{E},5~{E})-6-oxidanyl-2-oxidanylidene-hexa-3,5-dienoic acid
6TO
6TO
表記:(3~{R},4~{S},5~{R})-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4,5-bis(oxidanyl)cyclohexene-1-carboxylic acid
組成式:C16 H16 O7
SMILES:O[CH]1CC(=C[CH](OC(=O)C=Cc2ccc(O)cc2)[CH]1O)C(O)=O
InChi:InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-6,8,12-13,15,17-18,20H,7H2,(H,21,22)/b6-3+/t12-,13-,15+/m1/s1
定義日:2016-06-21
最終更新日:2016-10-28
公開日:2016-11-02
識別子（ID）:(3~{R},4~{S},5~{R})-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4,5-bis(oxidanyl)cyclohexene-1-carboxylic acid
5JV
5JV
表記:4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-4-enoic acid
組成式:C13 H17 N2 O7 P
SMILES:O=C(O)CC/C(N=Cc1c(cnc(c1O)C)COP(O)(O)=O)=C
InChi:InChI=1S/C13H17N2O7P/c1-8(3-4-12(16)17)14-6-11-10(7-22-23(19,20)21)5-15-9(2)13(11)18/h5-6,18H,1,3-4,7H2,2H3,(H,16,17)(H2,19,20,21)/b14-6+
定義日:2015-10-05
最終更新日:2016-10-14
公開日:2016-10-19
識別子（ID）:4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-4-enoic acid
5LL
5LL
表記:5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
組成式:C11 H8 N2 O4
SMILES:O=C1NC(=O)C(=CC=Cc2occc2)C(=O)N1
InChi:InChI=1S/C11H8N2O4/c14-9-8(10(15)13-11(16)12-9)5-1-3-7-4-2-6-17-7/h1-6H,(H2,12,13,14,15,16)/b3-1+
定義日:2015-10-20
最終更新日:2016-10-14
公開日:2016-10-19
識別子（ID）:5-[(~{E})-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
5LM
5LM
表記:5-[(E)-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
組成式:C11 H8 N2 O3 S
SMILES:O=C1NC(=O)C(=CC=Cc2sccc2)C(=O)N1
InChi:InChI=1S/C11H8N2O3S/c14-9-8(10(15)13-11(16)12-9)5-1-3-7-4-2-6-17-7/h1-6H,(H2,12,13,14,15,16)/b3-1+
定義日:2015-10-20
最終更新日:2016-10-14
公開日:2016-10-19
識別子（ID）:5-[(~{E})-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
69G
69G
表記:3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide
組成式:C20 H21 N3 O2
SMILES:C(C=CC)N1C(c3c(C(=C1)c2cccc(c2)C(=O)N(C)C)ccn3)=O
InChi:InChI=1S/C20H21N3O2/c1-4-5-11-23-13-17(16-9-10-21-18(16)20(23)25)14-7-6-8-15(12-14)19(24)22(2)3/h4-10,12-13,21H,11H2,1-3H3/b5-4+
定義日:2016-02-19
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide

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