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EPR
EPR
表記:{5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
組成式:C15 H13 N O3 S2
SMILES:S=C1S/C(C(=O)N1CC(=O)O)=C/C(=C/c2ccccc2)C
InChi:InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8?
別名:Epalrestat
定義日:2013-03-25
最終更新日:2021-03-01
公開日:2013-10-23
識別子（ID）:{(5E)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
EW4
EW4
表記:[3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone
組成式:C29 H39 N7 O
SMILES:c1(ccn(c1)CC3CCN(C2CCCCC=C2)CC3)C(=O)N6CC(n4cnc5c4cc(C)nc5N)(C6)C
InChi:InChI=1S/C29H39N7O/c1-21-15-25-26(27(30)32-21)31-20-36(25)29(2)18-35(19-29)28(37)23-11-12-33(17-23)16-22-9-13-34(14-10-22)24-7-5-3-4-6-8-24/h5,7,11-12,15,17,20,22,24H,3-4,6,8-10,13-14,16,18-19H2,1-2H3,(H2,30,32)/t24-/m0/s1
別名:MTF9975
定義日:2018-02-05
最終更新日:2021-03-01
公開日:2018-03-14
識別子（ID）:[3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone
F29
F29
表記:1-ALLYL-5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE
組成式:C21 H17 N7
SMILES:n1nc5c(cc1c3c4ccccn4nc3c2ccccc2)c(nn5CC=C)N
InChi:InChI=1S/C21H17N7/c1-2-11-28-21-15(20(22)26-28)13-16(23-24-21)18-17-10-6-7-12-27(17)25-19(18)14-8-4-3-5-9-14/h2-10,12-13H,1,11H2,(H2,22,26)
別名:FR296110
定義日:2005-03-11
最終更新日:2021-03-01
識別子（ID）:5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1-prop-2-en-1-yl-1H-pyrazolo[3,4-c]pyridazin-3-amine
FFA
FFA
表記:(10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE
組成式:C19 H28 O2
SMILES:O=C4C=C3C(C2CCC1(C(CCC1O)C2CC3)C)(C)CC4
InChi:InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1
別名:EPI-TESTOSTERONE
定義日:2006-10-16
最終更新日:2021-03-01
識別子（ID）:(10alpha,13alpha,14beta,17alpha)-17-hydroxyandrost-4-en-3-one
FK5
FK5
表記:8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN
組成式:C44 H69 N O12
SMILES:O=C3C(=O)N1CCCCC1C(=O)OC(C(=C/C2CCC(O)C(OC)C2)/C)C(C)C(O)CC(=O)C(C=C(CC(CC(OC)C4OC3(O)C(C)CC4OC)C)C)CC=C
InChi:InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
別名:K506
定義日:1999-07-08
最終更新日:2021-03-01
識別子（ID）:(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-prop-2-en-1-yl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone
FP0
FP0
表記:(3alpha)-15-hydroxy-12,13-epoxytrichothec-9-en-3-yl acetate
組成式:C17 H24 O5
SMILES:O=C(OC3CC2(C4(C(OC3C21OC1)C=C(C)CC4)CO)C)C
InChi:InChI=1S/C17H24O5/c1-10-4-5-16(8-18)13(6-10)22-14-12(21-11(2)19)7-15(16,3)17(14)9-20-17/h6,12-14,18H,4-5,7-9H2,1-3H3/t12-,13-,14-,15-,16-,17+/m1/s1
別名:15-decalonectrin
定義日:2009-01-05
最終更新日:2021-03-01
識別子（ID）:(3alpha)-15-hydroxy-12,13-epoxytrichothec-9-en-3-yl acetate
GKM
GKM
表記:1-methylcyclopentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
組成式:C39 H52 N6 O9 S
SMILES:C4CC(C(N6CC(Oc2nc1cc(OC)ccc1nc2C)CC6C(NC3(C(C3)C=CCCC4)C(NS(C5(C)CC5)(=O)=O)=O)=O)=O)NC(OC7(C)CCCC7)=O
InChi:InChI=1S/C39H52N6O9S/c1-24-33(41-30-20-26(52-4)14-15-28(30)40-24)53-27-21-31-32(46)43-39(35(48)44-55(50,51)38(3)18-19-38)22-25(39)12-8-6-5-7-9-13-29(34(47)45(31)23-27)42-36(49)54-37(2)16-10-11-17-37/h8,12,14-15,20,25,27,29,31H,5-7,9-11,13,16-19,21-23H2,1-4H3,(H,42,49)(H,43,46)(H,44,48)/b12-8-/t25-,27-,29+,31+,39-/m1/s1
別名:P4-3(AJ-74)
定義日:2018-05-24
最終更新日:2021-03-01
公開日:2019-07-31
識別子（ID）:1-methylcyclopentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
0GV
0GV
表記:(3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one
組成式:C27 H44 O2
SMILES:O=C1C=C4C(C3C1C2C(C(C(C)CCCC(C)C)CC2)(C)CC3)(CCC(O)C4)C
InChi:InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1
別名:7-ketocholesterol
定義日:2012-01-13
最終更新日:2021-03-01
公開日:2013-01-04
識別子（ID）:(3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one
0VT
0VT
表記:6-methylhept-5-en-2-one
組成式:C8 H14 O
SMILES:O=C(C)CCC=C(/C)C
InChi:InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
別名:6-methyl-5-hepten-2-one
定義日:2012-07-13
最終更新日:2021-03-01
公開日:2012-12-28
識別子（ID）:6-methylhept-5-en-2-one
1KX
1KX
表記:{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol
組成式:C14 H18 N6 O
SMILES:n1c(c2ncn(c2nc1N)C3C=CC(CO)C3)NC4CC4
InChi:InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1
別名:Abacavir
定義日:2011-12-06
最終更新日:2021-03-01
識別子（ID）:{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol
216
216
表記:[4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE
組成式:C25 H30 N2 O3
SMILES:O=C1N(C(C(O)C(O)C(N1C/C=C)Cc2ccccc2)Cc3ccccc3)CC=C
InChi:InChI=1S/C25H30N2O3/c1-3-15-26-21(17-19-11-7-5-8-12-19)23(28)24(29)22(27(16-4-2)25(26)30)18-20-13-9-6-10-14-20/h3-14,21-24,28-29H,1-2,15-18H2/t21-,22-,23+,24+/m1/s1
別名:XK216
定義日:1999-07-08
最終更新日:2021-03-01
識別子（ID）:(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-diprop-2-en-1-yl-1,3-diazepan-2-one
234
234
表記:5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC ACID
組成式:C21 H16 F N O7
SMILES:O=C(O)c3noc(c2c(F)ccc(/C=C/COc1cccc(O)c1C(=O)OC)c2)c3
InChi:InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+
別名:COMPOUND 9
定義日:2003-07-22
最終更新日:2021-03-01
識別子（ID）:5-(2-fluoro-5-{(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl}phenyl)isoxazole-3-carboxylic acid
28S
28S
表記:6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine
組成式:C11 H10 Br N3
SMILES:Brc2cc1c(ncnc1NCC=C)cc2
InChi:InChI=1S/C11H10BrN3/c1-2-5-13-11-9-6-8(12)3-4-10(9)14-7-15-11/h2-4,6-7H,1,5H2,(H,13,14,15)
別名:SMER28
定義日:2011-07-12
最終更新日:2021-03-01
識別子（ID）:6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine
2BH
2BH
表記:[(1E,5S)-5-AMINO-5-CARBOXYPENT-1-ENYL](TRIHYDROXY)BORATE(1-)
組成式:C6 H13 B N O5
SMILES:O=C(O)C(N)CC/C=C/[B-](O)(O)O
InChi:InChI=1S/C6H13BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h2,4-5,11-13H,1,3,8H2,(H,9,10)/q-1/b4-2+/t5-/m0/s1
別名:DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID
定義日:2004-06-15
最終更新日:2021-03-01
識別子（ID）:[(1E,5S)-5-amino-5-carboxypent-1-en-1-yl](trihydroxy)borate(1-)
2ED
2ED
表記:N-[(1R,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]acetamide
組成式:C20 H39 N O3
SMILES:O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)C
InChi:InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20-/m1/s1
別名:C2-ceramide
定義日:2009-01-26
最終更新日:2021-03-01
識別子（ID）:N-[(1R,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]acetamide
3BB
3BB
表記:3-BROMOBUT-3-EN-1-OL
組成式:C4 H7 Br O
SMILES:Br/C(=C)CCO
InChi:InChI=1S/C4H7BrO/c1-4(5)2-3-6/h6H,1-3H2
別名:3-BROMO-3-BUTEN-1-OL
定義日:2004-11-03
最終更新日:2021-03-01
識別子（ID）:3-bromobut-3-en-1-ol
3GB
3GB
表記:N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide
組成式:C62 H117 N O18
SMILES:O=C(NC(C(O)/C=C/CCCCCCCCCCCCC)COC3OC(C(OC2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO)C(O)C3O)CO)CCCCCCCCCCCCCCCCCCCCCCCCC
InChi:InChI=1S/C62H117NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-50(68)63-45(46(67)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)44-76-60-56(74)53(71)58(48(42-65)78-60)81-62-57(75)54(72)59(49(43-66)79-62)80-61-55(73)52(70)51(69)47(41-64)77-61/h37,39,45-49,51-62,64-67,69-75H,3-36,38,40-44H2,1-2H3,(H,63,68)/b39-37+/t45-,46+,47+,48+,49+,51-,52-,53+,54+,55+,56+,57+,58+,59-,60+,61+,62-/m0/s1
別名:Globotrihexosylceramide
定義日:2011-08-04
最終更新日:2021-03-01
識別子（ID）:N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide
3IT
3IT
表記:2-hydroxy-3-(prop-1-en-2-yl)cyclohepta-2,4,6-trien-1-one
組成式:C10 H10 O2
SMILES:C=C(/C)C=1C=CC=CC(=O)C=1O
InChi:InChI=1S/C10H10O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-6H,1H2,2H3,(H,11,12)
別名:3-isopropenyl-tropolone
定義日:2015-03-20
最終更新日:2021-03-01
公開日:2015-10-21
識別子（ID）:2-hydroxy-3-(prop-1-en-2-yl)cyclohepta-2,4,6-trien-1-one
3JN
3JN
表記:3-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxylic acid
組成式:C12 H10 O6
SMILES:O=C(O)C/C=C/c1cccc(C(=O)O)c1C(=O)O
InChi:InChI=1S/C12H10O6/c13-9(14)6-2-4-7-3-1-5-8(11(15)16)10(7)12(17)18/h1-5H,6H2,(H,13,14)(H,15,16)(H,17,18)/b4-2+
別名:3-carboxy-propenyl-phthalic acid
定義日:2014-08-27
最終更新日:2021-03-01
公開日:2014-12-10
識別子（ID）:3-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxylic acid
3W3
3W3
表記:4-(allyloxy)benzenesulfonamide
組成式:C9 H11 N O3 S
SMILES:O=S(=O)(N)c1ccc(OCC=C)cc1
InChi:InChI=1S/C9H11NO3S/c1-2-7-13-8-3-5-9(6-4-8)14(10,11)12/h2-6H,1,7H2,(H2,10,11,12)
別名:4-(prop-2-en-1-yloxy)benzenesulfonamide
定義日:2014-11-24
最終更新日:2021-03-01
公開日:2015-04-22
識別子（ID）:4-(prop-2-en-1-yloxy)benzenesulfonamide
49X
49X
表記:(1R)-1,5-anhydro-1-{(1E,3S,4S,5R)-4,5-dihydroxy-3-[(8-phenyloctanoyl)amino]nonadec-1-en-1-yl}-D-galactitol
組成式:C39 H67 N O8
SMILES:O=C(NC(/C=C/C1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCc2ccccc2
InChi:InChI=1S/C39H67NO8/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-32(42)36(44)31(27-28-33-37(45)39(47)38(46)34(29-41)48-33)40-35(43)26-21-15-12-13-17-22-30-23-18-16-19-24-30/h16,18-19,23-24,27-28,31-34,36-39,41-42,44-47H,2-15,17,20-22,25-26,29H2,1H3,(H,40,43)/b28-27+/t31-,32+,33+,34+,36-,37-,38-,39+/m0/s1
別名:GCK152
定義日:2015-02-18
最終更新日:2021-03-01
公開日:2015-05-27
識別子（ID）:(1R)-1,5-anhydro-1-{(1E,3S,4S,5R)-4,5-dihydroxy-3-[(8-phenyloctanoyl)amino]nonadec-1-en-1-yl}-D-galactitol
4D8
4D8
表記:(3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid
組成式:C29 H46 O3
SMILES:O=C(O)C1(C2CCC3=C(C2(CCC1O)C)CCC4(C)C(C(C)CCC=C(/C)C)CCC34)C
InChi:InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1
別名:4alpha-carboxy-4beta-methyl-zymosterol
定義日:2015-01-29
最終更新日:2021-03-01
公開日:2015-02-11
識別子（ID）:(3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid
5VQ
5VQ
表記:2-Propen-1-ol
組成式:C3 H6 O
SMILES:OCC=C
InChi:InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
別名:allyl alcohol
定義日:2015-12-11
最終更新日:2021-03-01
公開日:2016-04-06
識別子（ID）:prop-2-en-1-ol
6EU
6EU
表記:resiniferatoxin
組成式:C37 H40 O9
SMILES:COc1cc(ccc1O)CC(=O)OCC=3CC2(C(C=C(C2=O)C)C54C(C=3)C6C(CC4C)(OC(O5)(O6)Cc7ccccc7)C(=C)C)O
InChi:InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1
別名:RTX
定義日:2016-03-23
最終更新日:2021-03-01
公開日:2016-05-25
識別子（ID）:[(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-2H,3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate
6S8
6S8
表記:(~{Z})-~{N}-[(~{E},2~{S},3~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]octadec-9-enamide
組成式:C42 H79 N O8
SMILES:CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCC=CCCCCCCCC
InChi:InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/b18-17-,31-29+/t35-,36+,37+,39-,40-,41+,42+/m0/s1
別名:N-(9Z-octadecenoyl)-1-beta-galactosyl-sphing-4-enine
定義日:2016-06-13
最終更新日:2021-03-01
公開日:2017-12-13
識別子（ID）:(~{Z})-~{N}-[(~{E},2~{S},3~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]octadec-9-enamide

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件を2024-06-12に公開中

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