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BKR
BKR
表記:Deacetyltaxol
組成式:C45 H49 N O13
SMILES:O=C(NC(C(O)C(OC3C(C)=C4C(C(C2(C(O)CC1OCC1(OC(=O)C)C2C(C(C3)(C4(C)C)O)OC(c5ccccc5)=O)C)=O)O)=O)c6ccccc6)c7ccccc7
InChi:InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
定義日:2019-02-14
最終更新日:2020-02-21
公開日:2020-02-26
識別子（ID）:(2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(benzenecarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
Q2A
Q2A
表記:3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
組成式:C25 H24 F I N6 O4 S2
SMILES:C(C2CN(Cc1cccc(S(=O)(F)=O)c1)CCC2)n4c3ncnc(c3nc4Sc5c(cc6c(c5)OCO6)I)N
InChi:InChI=1S/C25H24FIN6O4S2/c26-39(34,35)17-5-1-3-15(7-17)10-32-6-2-4-16(11-32)12-33-24-22(23(28)29-13-30-24)31-25(33)38-21-9-20-19(8-18(21)27)36-14-37-20/h1,3,5,7-9,13,16H,2,4,6,10-12,14H2,(H2,28,29,30)/t16-/m0/s1
定義日:2019-09-10
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
Q2D
Q2D
表記:3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
組成式:C25 H24 F I N6 O4 S2
SMILES:c12ncnc(c1nc(n2CC3CN(CCC3)Cc4cccc(c4)S(F)(=O)=O)Sc6c(cc5c(OCO5)c6)I)N
InChi:InChI=1S/C25H24FIN6O4S2/c26-39(34,35)17-5-1-3-15(7-17)10-32-6-2-4-16(11-32)12-33-24-22(23(28)29-13-30-24)31-25(33)38-21-9-20-19(8-18(21)27)36-14-37-20/h1,3,5,7-9,13,16H,2,4,6,10-12,14H2,(H2,28,29,30)/t16-/m1/s1
定義日:2019-09-10
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
Q2J
Q2J
表記:3-{[(3-{6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid
組成式:C22 H21 I N6 O4 S2
SMILES:C(NCc1cc(ccc1)S(O)=O)CCn3c(nc2c(N)ncnc23)Sc5cc4OCOc4cc5I
InChi:InChI=1S/C22H21IN6O4S2/c23-15-8-16-17(33-12-32-16)9-18(15)34-22-28-19-20(24)26-11-27-21(19)29(22)6-2-5-25-10-13-3-1-4-14(7-13)35(30)31/h1,3-4,7-9,11,25H,2,5-6,10,12H2,(H,30,31)(H2,24,26,27)
定義日:2019-09-10
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:3-{[(3-{6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid
L4S
L4S
表記:2',5'-dideoxy-5'-[4-({[(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetyl}amino)-1H-1,2,3-triazol-1-yl]cytidine
組成式:C25 H29 N7 O6
SMILES:C(=O)(Nc3nnn(CC2C(CC(N1C=CC(N)=NC1=O)O2)O)c3)CC5CCCC5C(c4ccccc4O)=O
InChi:InChI=1S/C25H29N7O6/c26-20-8-9-32(25(37)27-20)23-11-18(34)19(38-23)12-31-13-21(29-30-31)28-22(35)10-14-4-3-6-15(14)24(36)16-5-1-2-7-17(16)33/h1-2,5,7-9,13-15,18-19,23,33-34H,3-4,6,10-12H2,(H,28,35)(H2,26,27,37)/t14-,15+,18-,19+,23+/m0/s1
定義日:2019-02-06
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:2',5'-dideoxy-5'-[4-({[(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetyl}amino)-1H-1,2,3-triazol-1-yl]cytidine
L67
L67
表記:{(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetic acid
組成式:C16 H18 O5
SMILES:C2C(C(c1ccc(cc1)CC(=O)O)=O)C(CC2)CC(=O)O
InChi:InChI=1S/C16H18O5/c17-14(18)8-10-4-6-11(7-5-10)16(21)13-3-1-2-12(13)9-15(19)20/h4-7,12-13H,1-3,8-9H2,(H,17,18)(H,19,20)
定義日:2019-02-06
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:{(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetic acid
L6J
L6J
表記:[(1R,2R)-2-(2-methoxybenzene-1-carbonyl)cyclopentyl]propanedioic acid
組成式:C16 H18 O6
SMILES:C2(C(c1c(cccc1)OC)=O)CCCC2C(C(=O)O)C(=O)O
InChi:InChI=1S/C16H18O6/c1-22-12-8-3-2-5-11(12)14(17)10-7-4-6-9(10)13(15(18)19)16(20)21/h2-3,5,8-10,13H,4,6-7H2,1H3,(H,18,19)(H,20,21)/t9?,10-/m1/s1
定義日:2019-02-07
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:[(1R,2R)-2-(2-methoxybenzene-1-carbonyl)cyclopentyl]propanedioic acid
L6M
L6M
表記:5'-{[N-({(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetyl)-L-gamma-glutamyl]amino}-2',5'-dideoxycytidine
組成式:C30 H37 N5 O10
SMILES:C(CC(C(=O)O)NC(CC2C(C(c1ccc(CC(=O)O)cc1)=O)CCC2)=O)C(NCC4C(CC(N3C=CC(=NC3=O)N)O4)O)=O
InChi:InChI=1S/C30H37N5O10/c31-23-10-11-35(30(44)34-23)26-14-21(36)22(45-26)15-32-24(37)9-8-20(29(42)43)33-25(38)13-18-2-1-3-19(18)28(41)17-6-4-16(5-7-17)12-27(39)40/h4-7,10-11,18-22,26,36H,1-3,8-9,12-15H2,(H,32,37)(H,33,38)(H,39,40)(H,42,43)(H2,31,34,44)/t18-,19+,20-,21-,22+,26+/m0/s1
定義日:2019-02-07
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:5'-{[N-({(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetyl)-L-gamma-glutamyl]amino}-2',5'-dideoxycytidine
CKL
CKL
表記:4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-3~{H}-pteridin-6-yl)methylamino]-~{N}-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
組成式:C19 H21 N9 O5 S
SMILES:COc1ncnc(N[S](=O)(=O)c2ccc(NCC3=NC4=C(NC3)N=C(N)NC4=O)cc2)c1OC
InChi:InChI=1S/C19H21N9O5S/c1-32-14-16(23-9-24-18(14)33-2)28-34(30,31)12-5-3-10(4-6-12)21-7-11-8-22-15-13(25-11)17(29)27-19(20)26-15/h3-6,9,21H,7-8H2,1-2H3,(H,23,24,28)(H4,20,22,26,27,29)
定義日:2019-04-25
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-3~{H}-pteridin-6-yl)methylamino]-~{N}-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
QAG
QAG
表記:4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile
組成式:C24 H16 F N5 O S
SMILES:N#CC=[C@H]c4cc(C)c(Oc2c1sccc1nc(n2)Nc3cc(F)c(C#N)cc3)c(c4)C
InChi:InChI=1S/C24H16FN5OS/c1-14-10-16(4-3-8-26)11-15(2)21(14)31-23-22-20(7-9-32-22)29-24(30-23)28-18-6-5-17(13-27)19(25)12-18/h3-7,9-12H,1-2H3,(H,28,29,30)/b4-3+
定義日:2019-10-09
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile
L1S
L1S
表記:methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate
組成式:C25 H23 N7 O4
SMILES:O=C(c5c4nc(c3ccc(C(N2CCN(c1ncc(cn1)C(OC)=O)CC2)=O)cc3)nc4ccc5)N
InChi:InChI=1S/C25H23N7O4/c1-36-24(35)17-13-27-25(28-14-17)32-11-9-31(10-12-32)23(34)16-7-5-15(6-8-16)22-29-19-4-2-3-18(21(26)33)20(19)30-22/h2-8,13-14H,9-12H2,1H3,(H2,26,33)(H,29,30)
定義日:2019-01-31
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate
QLD
QLD
表記:ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate
組成式:C30 H32 Cl N9 O5
SMILES:[C@H](=CC(=O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)C(OCC)=O)c4cc(Cl)ccc4n5nnnc5
InChi:InChI=1S/C30H32ClN9O5/c1-3-45-29(42)23-7-5-4-6-22(36-27(41)13-8-18-14-19(31)9-12-26(18)40-17-33-38-39-40)28-32-16-25(37-28)21-11-10-20(15-24(21)35-23)34-30(43)44-2/h8-17,22-23,35H,3-7H2,1-2H3,(H,32,37)(H,34,43)(H,36,41)/b13-8+/t22-,23+/m0/s1
定義日:2019-11-15
最終更新日:2020-01-24
公開日:2020-01-29
識別子（ID）:ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate
63R
63R
表記:N-{(3R)-1-[4-(morpholin-4-yl)benzene-1-carbonyl]piperidin-3-yl}-N-phenylacetamide
組成式:C24 H29 N3 O3
SMILES:C4N(C(=O)c1ccc(cc1)N2CCOCC2)CC(N(C(C)=O)c3ccccc3)CC4
InChi:InChI=1S/C24H29N3O3/c1-19(28)27(22-6-3-2-4-7-22)23-8-5-13-26(18-23)24(29)20-9-11-21(12-10-20)25-14-16-30-17-15-25/h2-4,6-7,9-12,23H,5,8,13-18H2,1H3/t23-/m1/s1
定義日:2019-07-29
最終更新日:2020-01-24
公開日:2020-01-29
識別子（ID）:N-{(3R)-1-[4-(morpholin-4-yl)benzene-1-carbonyl]piperidin-3-yl}-N-phenylacetamide
KUD
KUD
表記:[(1S,2R)-2-(benzenecarbonyl)cyclopentyl]acetic acid
組成式:C14 H16 O3
SMILES:C2CCC(C(=O)c1ccccc1)C2CC(O)=O
InChi:InChI=1S/C14H16O3/c15-13(16)9-11-7-4-8-12(11)14(17)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,16)/t11-,12+/m0/s1
定義日:2019-01-16
最終更新日:2020-01-17
公開日:2020-01-22
識別子（ID）:[(1S,2R)-2-(benzenecarbonyl)cyclopentyl]acetic acid
KUG
KUG
表記:[(1R,2S)-2-(benzenecarbonyl)cyclopentyl]acetic acid
組成式:C14 H16 O3
SMILES:C2CCC(C(c1ccccc1)=O)C2CC(O)=O
InChi:InChI=1S/C14H16O3/c15-13(16)9-11-7-4-8-12(11)14(17)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,16)/t11-,12+/m1/s1
定義日:2019-01-16
最終更新日:2020-01-17
公開日:2020-01-22
識別子（ID）:[(1R,2S)-2-(benzenecarbonyl)cyclopentyl]acetic acid
BS6
BS6
表記:2-methoxy-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
組成式:C23 H25 N5 O4 S
SMILES:COc1ccccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)c4cc(nc2c34)N5CCN(C)CC5
InChi:InChI=1S/C23H25N5O4S/c1-26-10-12-28(13-11-26)20-14-15-21-17(27(2)23(15)29)9-8-16(22(21)24-20)25-33(30,31)19-7-5-4-6-18(19)32-3/h4-9,14,25H,10-13H2,1-3H3
定義日:2019-03-06
最終更新日:2020-01-17
公開日:2020-01-22
識別子（ID）:2-methoxy-~{N}-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
BT0
BT0
表記:2-methoxy-N-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)benzenesulfonamide
組成式:C19 H16 N2 O4 S
SMILES:COc1ccccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)c4cccc2c34
InChi:InChI=1S/C19H16N2O4S/c1-21-15-11-10-14(12-6-5-7-13(18(12)15)19(21)22)20-26(23,24)17-9-4-3-8-16(17)25-2/h3-11,20H,1-2H3
定義日:2019-03-07
最終更新日:2020-01-17
公開日:2020-01-22
識別子（ID）:2-methoxy-~{N}-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)benzenesulfonamide
PKG
PKG
表記:(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid
組成式:C28 H28 N4 O3
SMILES:c12CCN(Cc1cc(cc2)C(c4c(C)c3nnn(c3cc4)CC)CC(O)=O)C(=O)c5ccccc5
InChi:InChI=1S/C28H28N4O3/c1-3-32-25-12-11-23(18(2)27(25)29-30-32)24(16-26(33)34)21-10-9-19-13-14-31(17-22(19)15-21)28(35)20-7-5-4-6-8-20/h4-12,15,24H,3,13-14,16-17H2,1-2H3,(H,33,34)/t24-/m0/s1
定義日:2019-08-12
最終更新日:2020-01-10
公開日:2020-01-15
識別子（ID）:(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid
08A
08A
表記:(3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid
組成式:C29 H30 N4 O3
SMILES:n5c4c(C)c(C(CC(O)=O)c2cc1CN(CCc1c(c2)C)C(=O)c3ccccc3)ccc4n(CC)n5
InChi:InChI=1S/C29H30N4O3/c1-4-33-26-11-10-24(19(3)28(26)30-31-33)25(16-27(34)35)21-14-18(2)23-12-13-32(17-22(23)15-21)29(36)20-8-6-5-7-9-20/h5-11,14-15,25H,4,12-13,16-17H2,1-3H3,(H,34,35)/t25-/m0/s1
定義日:2019-08-12
最終更新日:2020-01-10
公開日:2020-01-15
識別子（ID）:(3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid
KRY
KRY
表記:4-[3-(2,4-difluorophenyl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]benzene-1-sulfonamide
組成式:C15 H11 F2 N3 O3 S
SMILES:Fc1cc(F)ccc1N2C(N(C=C2)c3ccc(S(=O)(=O)N)cc3)=O
InChi:InChI=1S/C15H11F2N3O3S/c16-10-1-6-14(13(17)9-10)20-8-7-19(15(20)21)11-2-4-12(5-3-11)24(18,22)23/h1-9H,(H2,18,22,23)
定義日:2019-01-10
最終更新日:2020-01-10
公開日:2020-01-15
識別子（ID）:4-[3-(2,4-difluorophenyl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]benzene-1-sulfonamide
KSJ
KSJ
表記:[(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetic acid
組成式:C14 H16 O4
SMILES:C1(CCCC1CC(O)=O)C(c2ccccc2O)=O
InChi:InChI=1S/C14H16O4/c15-12-7-2-1-5-11(12)14(18)10-6-3-4-9(10)8-13(16)17/h1-2,5,7,9-10,15H,3-4,6,8H2,(H,16,17)/t9-,10+/m0/s1
定義日:2019-01-11
最終更新日:2020-01-10
公開日:2020-01-15
識別子（ID）:[(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetic acid
KSP
KSP
表記:[(1R,2S)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetic acid
組成式:C14 H16 O4
SMILES:c1cccc(c1O)C(C2C(CCC2)CC(O)=O)=O
InChi:InChI=1S/C14H16O4/c15-12-7-2-1-5-11(12)14(18)10-6-3-4-9(10)8-13(16)17/h1-2,5,7,9-10,15H,3-4,6,8H2,(H,16,17)/t9-,10+/m1/s1
定義日:2019-01-11
最終更新日:2020-01-10
公開日:2020-01-15
識別子（ID）:[(1R,2S)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetic acid
EGE
EGE
表記:4-azanyl-2-oxidanyl-5-[(~{E})-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
組成式:C18 H15 N5 O5 S
SMILES:Nc1cc(O)c(cc1N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)C(O)=O
InChi:InChI=1S/C18H15N5O5S/c19-14-10-16(24)13(18(25)26)9-15(14)22-21-11-4-6-12(7-5-11)29(27,28)23-17-3-1-2-8-20-17/h1-10,24H,19H2,(H,20,23)(H,25,26)/b22-21+
定義日:2018-03-18
最終更新日:2020-01-03
公開日:2020-01-08
識別子（ID）:4-azanyl-2-oxidanyl-5-[(~{E})-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
JAT
JAT
表記:4-(2-azanylethyl)benzenesulfonic acid
組成式:C8 H11 N O3 S
SMILES:NCCc1ccc(cc1)[S](O)(=O)=O
InChi:InChI=1S/C8H11NO3S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)
定義日:2019-02-13
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:4-(2-azanylethyl)benzenesulfonic acid
Q5J
Q5J
表記:4-(aminomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide
組成式:C17 H16 N4 O2 S
SMILES:c1c(c3c(c(c1)NS(=O)(=O)c2ccc(cc2)CN)ncc3C#N)C
InChi:InChI=1S/C17H16N4O2S/c1-11-2-7-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-5-3-12(8-18)4-6-14/h2-7,10,20-21H,8,18H2,1H3
定義日:2019-09-23
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:4-(aminomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide

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