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SSQ
SSQ
表記:6-((2-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
組成式:C11 H7 Cl N4 O S
SMILES:Clc1ccccc1SC2=NN3C(=O)NN=C3C=C2
InChi:InChI=1S/C11H7ClN4OS/c12-7-3-1-2-4-8(7)18-10-6-5-9-13-14-11(17)16(9)15-10/h1-6H,(H,14,17)
別名:6-(2-chlorophenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
定義日:2020-11-30
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:6-(2-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SSW
SSW
表記:6-((3-(trifluoromethoxy)phenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
組成式:C12 H7 F3 N4 O2 S
SMILES:FC(F)(F)Oc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
InChi:InChI=1S/C12H7F3N4O2S/c13-12(14,15)21-7-2-1-3-8(6-7)22-10-5-4-9-16-17-11(20)19(9)18-10/h1-6H,(H,17,20)
別名:6-[3-(trifluoromethyloxy)phenyl]sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
定義日:2020-11-30
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:6-[3-(trifluoromethyloxy)phenyl]sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
STK
STK
表記:3-(3-chlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one
組成式:C11 H7 Cl N4 O S
SMILES:Clc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
InChi:InChI=1S/C11H7ClN4OS/c12-7-2-1-3-8(6-7)18-10-5-4-9-13-14-11(17)16(9)15-10/h1-6H,(H,14,17)
定義日:2020-12-01
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:6-(3-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SUQ
SUQ
表記:6-((4-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
組成式:C11 H7 Cl N4 O S
SMILES:Clc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1
InChi:InChI=1S/C11H7ClN4OS/c12-7-1-3-8(4-2-7)18-10-6-5-9-13-14-11(17)16(9)15-10/h1-6H,(H,14,17)
別名:6-(4-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
定義日:2020-12-01
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:6-(4-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SUT
SUT
表記:6-(m-tolylthio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
組成式:C12 H10 N4 O S
SMILES:Cc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
InChi:InChI=1S/C12H10N4OS/c1-8-3-2-4-9(7-8)18-11-6-5-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17)
別名:6-(3-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
定義日:2020-12-01
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:6-(3-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
51A
51A
表記:N-[5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
組成式:C21 H17 F N6 O2
SMILES:Fc1ccc2OCCc2c1CNc3ncc(NC(=O)c4ccccc4)c5nncn35
InChi:InChI=1S/C21H17FN6O2/c22-16-6-7-18-14(8-9-30-18)15(16)10-23-21-24-11-17(19-27-25-12-28(19)21)26-20(29)13-4-2-1-3-5-13/h1-7,11-12H,8-10H2,(H,23,24)(H,26,29)
定義日:2021-07-07
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:~{N}-[5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
52R
52R
表記:N5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-N8-methyl-N8-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
組成式:C19 H19 F N8 O
SMILES:Cn1ccc(n1)N(C)c2cnc(NCc3c(F)ccc4OCCc34)n5cnnc25
InChi:InChI=1S/C19H19FN8O/c1-26-7-5-17(25-26)27(2)15-10-22-19(28-11-23-24-18(15)28)21-9-13-12-6-8-29-16(12)4-3-14(13)20/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,21,22)
定義日:2021-07-07
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:~{N}5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-~{N}8-methyl-~{N}8-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
54N
54N
表記:8-[6-[(dimethylamino)methyl]-2-methyl-pyridin-3-yl]-5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one
組成式:C25 H25 F N6 O2
SMILES:CN(C)Cc1ccc(c(C)n1)c2cnc(NCc3c(F)ccc4OCCc34)c5C=NNC(=O)c25
InChi:InChI=1S/C25H25FN6O2/c1-14-16(5-4-15(30-14)13-32(2)3)19-11-28-24(20-12-29-31-25(33)23(19)20)27-10-18-17-8-9-34-22(17)7-6-21(18)26/h4-7,11-12H,8-10,13H2,1-3H3,(H,27,28)(H,31,33)
定義日:2021-07-07
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:8-[6-[(dimethylamino)methyl]-2-methyl-pyridin-3-yl]-5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2~{H}-pyrido[3,4-d]pyridazin-1-one
VGW
VGW
表記:2-chloranyl-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile
組成式:C26 H24 Cl N7 O
SMILES:CN1C(=O)C=C(NC(C)(C)c2ncc(cn2)C3CC3)c4cc(Nc5ccnc(Cl)c5C#N)ccc14
InChi:InChI=1S/C26H24ClN7O/c1-26(2,25-30-13-16(14-31-25)15-4-5-15)33-21-11-23(35)34(3)22-7-6-17(10-18(21)22)32-20-8-9-29-24(27)19(20)12-28/h6-11,13-15,33H,4-5H2,1-3H3,(H,29,32)
定義日:2021-05-18
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:2-chloranyl-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile
VH5
VH5
表記:2-chloranyl-4-[[4-(4-methylpiperazin-1-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile
組成式:C20 H19 Cl N6 O
SMILES:CN1CCN(CC1)C2=CC(=O)Nc3ccc(Nc4ccnc(Cl)c4C#N)cc23
InChi:InChI=1S/C20H19ClN6O/c1-26-6-8-27(9-7-26)18-11-19(28)25-16-3-2-13(10-14(16)18)24-17-4-5-23-20(21)15(17)12-22/h2-5,10-11H,6-9H2,1H3,(H,23,24)(H,25,28)
定義日:2021-05-18
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:2-chloranyl-4-[[4-(4-methylpiperazin-1-yl)-2-oxidanylidene-1~{H}-quinolin-6-yl]amino]pyridine-3-carbonitrile
VH8
VH8
表記:2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-ethanamide
組成式:C18 H15 Cl N6 O2
SMILES:CNC(=O)CNC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12
InChi:InChI=1S/C18H15ClN6O2/c1-21-17(27)9-23-15-7-16(26)25-13-3-2-10(6-11(13)15)24-14-4-5-22-18(19)12(14)8-20/h2-7H,9H2,1H3,(H,21,27)(H,22,24)(H2,23,25,26)
別名:2-[[6-[(2-chloro-3-cyanopyridin-4-yl)amino]-2-oxo-1H-quinolin-4-yl]amino]-N-methylacetamide
定義日:2021-05-18
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1~{H}-quinolin-4-yl]amino]-~{N}-methyl-ethanamide
VHB
VHB
表記:2-chloranyl-4-[[4-(1-methylpyrazol-4-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile
組成式:C19 H13 Cl N6 O
SMILES:Cn1cc(cn1)C2=CC(=O)Nc3ccc(Nc4ccnc(Cl)c4C#N)cc23
InChi:InChI=1S/C19H13ClN6O/c1-26-10-11(9-23-26)13-7-18(27)25-16-3-2-12(6-14(13)16)24-17-4-5-22-19(20)15(17)8-21/h2-7,9-10H,1H3,(H,22,24)(H,25,27)
定義日:2021-05-18
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:2-chloranyl-4-[[4-(1-methylpyrazol-4-yl)-2-oxidanylidene-1~{H}-quinolin-6-yl]amino]pyridine-3-carbonitrile
VHK
VHK
表記:2-chloranyl-4-[[4-(ethylamino)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile
組成式:C17 H14 Cl N5 O
SMILES:CCNC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12
InChi:InChI=1S/C17H14ClN5O/c1-2-20-15-8-16(24)23-13-4-3-10(7-11(13)15)22-14-5-6-21-17(18)12(14)9-19/h3-8H,2H2,1H3,(H,21,22)(H2,20,23,24)
定義日:2021-05-18
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:2-chloranyl-4-[[4-(ethylamino)-2-oxidanylidene-1~{H}-quinolin-6-yl]amino]pyridine-3-carbonitrile
VHN
VHN
表記:(2S)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide
組成式:C19 H17 Cl N6 O2
SMILES:CNC(=O)[CH](C)NC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12
InChi:InChI=1S/C19H17ClN6O2/c1-10(19(28)22-2)24-16-8-17(27)26-14-4-3-11(7-12(14)16)25-15-5-6-23-18(20)13(15)9-21/h3-8,10H,1-2H3,(H,22,28)(H,23,25)(H2,24,26,27)/t10-/m0/s1
別名:(2S)-2-[[6-[(2-Chloro-3-cyanopyridin-4-yl)amino]-2-oxo-1H-quinolin-4-yl]amino]-N-methylpropanamide
定義日:2021-05-18
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:(2~{S})-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1~{H}-quinolin-4-yl]amino]-~{N}-methyl-propanamide
VHQ
VHQ
表記:2-chloranyl-4-[(1-methyl-2-oxidanylidene-quinolin-6-yl)amino]pyridine-3-carbonitrile
組成式:C16 H11 Cl N4 O
SMILES:CN1C(=O)C=Cc2cc(Nc3ccnc(Cl)c3C#N)ccc12
InChi:InChI=1S/C16H11ClN4O/c1-21-14-4-3-11(8-10(14)2-5-15(21)22)20-13-6-7-19-16(17)12(13)9-18/h2-8H,1H3,(H,19,20)
定義日:2021-05-18
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:2-chloranyl-4-[(1-methyl-2-oxidanylidene-quinolin-6-yl)amino]pyridine-3-carbonitrile
VHZ
VHZ
表記:(2R)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide
組成式:C19 H17 Cl N6 O2
SMILES:CNC(=O)[CH](C)NC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12
InChi:InChI=1S/C19H17ClN6O2/c1-10(19(28)22-2)24-16-8-17(27)26-14-4-3-11(7-12(14)16)25-15-5-6-23-18(20)13(15)9-21/h3-8,10H,1-2H3,(H,22,28)(H,23,25)(H2,24,26,27)/t10-/m1/s1
別名:(2R)-2-[[6-[(2-Chloro-3-cyanopyridin-4-yl)amino]-2-oxo-1H-quinolin-4-yl]amino]-N-methylpropanamide
定義日:2021-05-18
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:(2~{R})-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1~{H}-quinolin-4-yl]amino]-~{N}-methyl-propanamide
VJ2
VJ2
表記:2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile
組成式:C23 H20 Cl N7 O
SMILES:CN1C(=O)C=C(NC(C)(C)c2ncccn2)c3cc(Nc4ccnc(Cl)c4C#N)ccc13
InChi:InChI=1S/C23H20ClN7O/c1-23(2,22-27-8-4-9-28-22)30-18-12-20(32)31(3)19-6-5-14(11-15(18)19)29-17-7-10-26-21(24)16(17)13-25/h4-12,30H,1-3H3,(H,26,29)
別名:2-Chloro-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile
定義日:2021-05-18
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile
VJ5
VJ5
表記:2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-6-yl]amino]pyridine-3-carbonitrile
組成式:C22 H18 Cl N7 O
SMILES:C[CH](NC1=CC(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c4ncccn4
InChi:InChI=1S/C22H18ClN7O/c1-13(22-26-7-3-8-27-22)28-18-11-20(31)30(2)19-5-4-14(10-15(18)19)29-17-6-9-25-21(23)16(17)12-24/h3-11,13,28H,1-2H3,(H,25,29)/t13-/m1/s1
別名:2-Chloro-4-[[1-methyl-2-oxo-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-6-yl]amino]pyridine-3-carbonitrile
定義日:2021-05-18
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-[[(1~{R})-1-pyrimidin-2-ylethyl]amino]quinolin-6-yl]amino]pyridine-3-carbonitrile
VJN
VJN
表記:8-propan-2-yloxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
組成式:C14 H13 N O2 S
SMILES:CC(C)Oc1ccc2C(=O)Nc3sccc3c2c1
InChi:InChI=1S/C14H13NO2S/c1-8(2)17-9-3-4-10-12(7-9)11-5-6-18-14(11)15-13(10)16/h3-8H,1-2H3,(H,15,16)
定義日:2021-05-20
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:8-propan-2-yloxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
JC6
JC6
表記:Steviolbioside
組成式:C32 H50 O13
SMILES:C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)C(O)=O
InChi:InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1
定義日:2021-05-17
最終更新日:2021-12-03
公開日:2021-12-08
JDF
JDF
表記:steviol-19-o-glucoside
組成式:C26 H40 O8
SMILES:C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](O)(CC[CH]23)C4)C(=O)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O
InChi:InChI=1S/C26H40O8/c1-14-11-25-9-5-16-23(2,17(25)6-10-26(14,32)13-25)7-4-8-24(16,3)22(31)34-21-20(30)19(29)18(28)15(12-27)33-21/h15-21,27-30,32H,1,4-13H2,2-3H3/t15-,16+,17+,18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
定義日:2021-05-21
最終更新日:2021-12-03
公開日:2021-12-08
JDO
JDO
表記:rebaudioside D
組成式:C50 H80 O28
SMILES:C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH]5O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)C(=O)O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9O
InChi:InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3/t19-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45+,47-,48-,49-,50+/m1/s1
定義日:2021-05-21
最終更新日:2021-12-03
公開日:2021-12-08
X8V
X8V
表記:2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1H-indole-6-carboximidamide
組成式:C20 H17 N5 S
SMILES:[N@H]=C(c1ccc(cc1)c2sc(cc2)c3nc4c(c3)ccc(/C(N)=N)c4)N
InChi:InChI=1S/C20H17N5S/c21-19(22)12-3-1-11(2-4-12)17-7-8-18(26-17)16-9-13-5-6-14(20(23)24)10-15(13)25-16/h1-10,25H,(H3,21,22)(H3,23,24)
定義日:2020-12-04
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1H-indole-6-carboximidamide
VUS
VUS
表記:3-[(3~{a}~{S},4~{S},6~{a}~{R})-4-carboxy-2,3,4,5,6,6~{a}-hexahydro-1~{H}-pyrrolo[2,3-c]pyrrol-3~{a}-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
組成式:C10 H20 B N2 O5
SMILES:O=C(O)C1NCC2NCCC12CCC[B-](O)(O)O
InChi:InChI=1S/C10H20BN2O5/c14-9(15)8-10(2-1-4-11(16,17)18)3-5-12-7(10)6-13-8/h7-8,12-13,16-18H,1-6H2,(H,14,15)/q-1/t7-,8+,10-/m0/s1
定義日:2020-09-16
最終更新日:2021-12-01
公開日:2021-12-01
識別子（ID）:{3-[(3aS,4S,6aR)-4-carboxyhexahydropyrrolo[3,4-b]pyrrol-3a(1H)-yl]propyl}(trihydroxido)borate(1-)
VUV
VUV
表記:3-[(2~{S},3~{R})-2-carboxypyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
組成式:C8 H17 B N O5
SMILES:O=C(O)C1NCCC1CCC[B-](O)(O)O
InChi:InChI=1S/C8H17BNO5/c11-8(12)7-6(3-5-10-7)2-1-4-9(13,14)15/h6-7,10,13-15H,1-5H2,(H,11,12)/q-1/t6-,7+/m1/s1
定義日:2020-09-16
最終更新日:2021-12-01
公開日:2021-12-01
識別子（ID）:{3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl}(trihydroxido)borate(1-)

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件を2024-07-24に公開中

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