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W69
W69
表記:6-(2-{3-[3-(dimethylamino)propyl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine
組成式:C19 H26 F N3
SMILES:Fc1cc(cc(c1)CCCN(C)C)CCc2cc(cc(n2)N)C
InChi:InChI=1S/C19H26FN3/c1-14-9-18(22-19(21)10-14)7-6-16-11-15(12-17(20)13-16)5-4-8-23(2)3/h9-13H,4-8H2,1-3H3,(H2,21,22)
定義日:2017-09-05
最終更新日:2018-07-06
公開日:2018-07-11
識別子（ID）:6-(2-{3-[3-(dimethylamino)propyl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine
W79
W79
表記:4-methyl-6-[2-(5-{3-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine
組成式:C21 H24 N4
SMILES:Nc1nc(cc(c1)C)CCc2cc(cnc2)c3cccc(c3)CNC
InChi:InChI=1S/C21H24N4/c1-15-8-20(25-21(22)9-15)7-6-17-11-19(14-24-13-17)18-5-3-4-16(10-18)12-23-2/h3-5,8-11,13-14,23H,6-7,12H2,1-2H3,(H2,22,25)
定義日:2017-09-05
最終更新日:2018-07-06
公開日:2018-07-11
識別子（ID）:4-methyl-6-[2-(5-{3-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine
W80
W80
表記:4-methyl-6-[2-(5-{4-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine
組成式:C21 H24 N4
SMILES:Nc1nc(cc(c1)C)CCc2cc(cnc2)c3ccc(CNC)cc3
InChi:InChI=1S/C21H24N4/c1-15-9-20(25-21(22)10-15)8-5-17-11-19(14-24-13-17)18-6-3-16(4-7-18)12-23-2/h3-4,6-7,9-11,13-14,23H,5,8,12H2,1-2H3,(H2,22,25)
定義日:2017-09-05
最終更新日:2018-07-06
公開日:2018-07-11
識別子（ID）:4-methyl-6-[2-(5-{4-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine
W82
W82
表記:6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine
組成式:C22 H24 F N3
SMILES:c1(nc(cc(c1)C)CCc2cc(cc(c2)F)c3cc(ccc3)CNC)N
InChi:InChI=1S/C22H24FN3/c1-15-8-21(26-22(24)9-15)7-6-16-10-19(13-20(23)12-16)18-5-3-4-17(11-18)14-25-2/h3-5,8-13,25H,6-7,14H2,1-2H3,(H2,24,26)
定義日:2017-09-05
最終更新日:2018-07-06
公開日:2018-07-11
識別子（ID）:6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine
8WC
8WC
表記:4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)pyridin-3-yl]benzenecarbonitrile
組成式:C25 H25 N3 O
SMILES:Cc1ccc(cc1)c2ncc(OCC3CCNCC3)cc2c4ccc(cc4)C#N
InChi:InChI=1S/C25H25N3O/c1-18-2-6-22(7-3-18)25-24(21-8-4-19(15-26)5-9-21)14-23(16-28-25)29-17-20-10-12-27-13-11-20/h2-9,14,16,20,27H,10-13,17H2,1H3
定義日:2017-10-13
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)pyridin-3-yl]benzenecarbonitrile
LON
LON
表記:(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
組成式:C21 H25 N O5
SMILES:CN[CH]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13
InChi:InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1
定義日:2017-05-18
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:(7~{S})-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5~{H}-benzo[a]heptalen-9-one
EJH
EJH
表記:[(~{S})-chloranyl-[[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]methyl]phosphonic acid
組成式:C11 H18 Cl N2 O13 P3
SMILES:CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)[CH](Cl)[P](O)(O)=O)O2)C(=O)NC1=O
InChi:InChI=1S/C11H18ClN2O13P3/c1-5-3-14(11(17)13-9(5)16)8-2-6(15)7(26-8)4-25-30(23,24)27-29(21,22)10(12)28(18,19)20/h3,6-8,10,15H,2,4H2,1H3,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t6-,7+,8+,10-/m0/s1
定義日:2018-03-23
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:[(~{S})-chloranyl-[[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]methyl]phosphonic acid
ELW
ELW
表記:5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide
組成式:C20 H14 F N5 O3
SMILES:CN1C=C[C](O)(C#Cc2ccnc(c2)n3nc(C(N)=O)c4cc(F)ccc34)C1=O
InChi:InChI=1S/C20H14FN5O3/c1-25-9-7-20(29,19(25)28)6-4-12-5-8-23-16(10-12)26-15-3-2-13(21)11-14(15)17(24-26)18(22)27/h2-3,5,7-11,29H,1H3,(H2,22,27)/t20-/m0/s1
定義日:2018-03-29
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide
ELZ
ELZ
表記:10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide
組成式:C25 H27 N5 O6
SMILES:CN1CC[C](O)(C#Cc2ccc3OCCn4c(nc(C(N)=O)c4C(=O)NC5CCOCC5)c3c2)C1=O
InChi:InChI=1S/C25H27N5O6/c1-29-9-8-25(34,24(29)33)7-4-15-2-3-18-17(14-15)22-28-19(21(26)31)20(30(22)10-13-36-18)23(32)27-16-5-11-35-12-6-16/h2-3,14,16,34H,5-6,8-13H2,1H3,(H2,26,31)(H,27,32)/t25-/m0/s1
定義日:2018-03-29
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide
ER5
ER5
表記:4-[2-[3-(cyclododecylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid
組成式:C27 H35 F3 N2 O4 S2
SMILES:N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccc(cc2)C(O)=O)c(F)c1NC3CCCCCCCCCCC3
InChi:InChI=1S/C27H35F3N2O4S2/c28-21-22(29)26(38(31,35)36)24(32-20-10-8-6-4-2-1-3-5-7-9-11-20)23(30)25(21)37-17-16-18-12-14-19(15-13-18)27(33)34/h12-15,20,32H,1-11,16-17H2,(H,33,34)(H2,31,35,36)
定義日:2018-04-11
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:4-[2-[3-(cyclododecylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid
ETK
ETK
表記:4-[2-[3-(cyclooctylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid
組成式:C23 H27 F3 N2 O4 S2
SMILES:N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccc(cc2)C(O)=O)c(F)c1NC3CCCCCCC3
InChi:InChI=1S/C23H27F3N2O4S2/c24-17-18(25)22(34(27,31)32)20(28-16-6-4-2-1-3-5-7-16)19(26)21(17)33-13-12-14-8-10-15(11-9-14)23(29)30/h8-11,16,28H,1-7,12-13H2,(H,29,30)(H2,27,31,32)
定義日:2018-04-11
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:4-[2-[3-(cyclooctylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid
H7A
H7A
表記:4-{[(4R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl]sulfamoyl}-2,5-dimethylfuran-3-carboxylic acid
組成式:C16 H16 F N O6 S
SMILES:C2CC(c1c(ccc(c1)F)O2)NS(c3c(c(C)oc3C)C(O)=O)(=O)=O
InChi:InChI=1S/C16H16FNO6S/c1-8-14(16(19)20)15(9(2)24-8)25(21,22)18-12-5-6-23-13-4-3-10(17)7-11(12)13/h3-4,7,12,18H,5-6H2,1-2H3,(H,19,20)/t12-/m1/s1
定義日:2018-06-11
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:4-{[(4R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl]sulfamoyl}-2,5-dimethylfuran-3-carboxylic acid
H7D
H7D
表記:(1R,2S)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxylic acid
組成式:C13 H24 N2 O4 S
SMILES:N(C1C(C(O)=O)CCCCCC1)S(N2CCCC2)(=O)=O
InChi:InChI=1S/C13H24N2O4S/c16-13(17)11-7-3-1-2-4-8-12(11)14-20(18,19)15-9-5-6-10-15/h11-12,14H,1-10H2,(H,16,17)/t11-,12+/m1/s1
定義日:2018-06-11
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:(1R,2S)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxylic acid
H7G
H7G
表記:(3-{[(3-chloro-2-hydroxyphenyl)sulfonyl]amino}phenyl)acetic acid
組成式:C14 H12 Cl N O5 S
SMILES:c1c(c(O)c(cc1)Cl)S(Nc2cc(CC(=O)O)ccc2)(=O)=O
InChi:InChI=1S/C14H12ClNO5S/c15-11-5-2-6-12(14(11)19)22(20,21)16-10-4-1-3-9(7-10)8-13(17)18/h1-7,16,19H,8H2,(H,17,18)
定義日:2018-06-11
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:(3-{[(3-chloro-2-hydroxyphenyl)sulfonyl]amino}phenyl)acetic acid
H7M
H7M
表記:3-chloro-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl}benzene-1-sulfonamide
組成式:C15 H13 Cl N4 O3 S2
SMILES:c2cc(c(NS(c1c(c(ccc1)Cl)O)(=O)=O)cc2)Sc3n(C)cnn3
InChi:InChI=1S/C15H13ClN4O3S2/c1-20-9-17-18-15(20)24-12-7-3-2-6-11(12)19-25(22,23)13-8-4-5-10(16)14(13)21/h2-9,19,21H,1H3
定義日:2018-06-11
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:3-chloro-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl}benzene-1-sulfonamide
H9V
H9V
表記:(2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile
組成式:C17 H12 Cl F3 N2
SMILES:c1cc(ccc1C2C(CF)NC2C#N)c3c(cc(cc3F)Cl)F
InChi:InChI=1S/C17H12ClF3N2/c18-11-5-12(20)16(13(21)6-11)9-1-3-10(4-2-9)17-14(7-19)23-15(17)8-22/h1-6,14-15,17,23H,7H2/t14-,15-,17+/m0/s1
定義日:2018-06-20
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:(2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile
JX1
JX1
表記:N-[4-(4-methoxyphenyl)-3-[5-(8-methylquinolin-5-yl)-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-5-yl]ethanamide
組成式:C28 H23 N3 O5
SMILES:COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(c(O)cc3O)c4ccc(C)c5ncccc45
InChi:InChI=1S/C28H23N3O5/c1-15-6-11-19(20-5-4-12-29-26(15)20)21-13-22(24(34)14-23(21)33)27-25(28(36-31-27)30-16(2)32)17-7-9-18(35-3)10-8-17/h4-14,33-34H,1-3H3,(H,30,32)
定義日:2017-06-15
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:~{N}-[4-(4-methoxyphenyl)-3-[5-(8-methylquinolin-5-yl)-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-5-yl]ethanamide
7VC
7VC
表記:4-(7-methoxyquinolin-4-yl)-2-methyl-phenol
組成式:C17 H15 N O2
SMILES:COc1ccc2c(c1)nccc2c3ccc(O)c(C)c3
InChi:InChI=1S/C17H15NO2/c1-11-9-12(3-6-17(11)19)14-7-8-18-16-10-13(20-2)4-5-15(14)16/h3-10,19H,1-2H3
定義日:2017-01-19
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:4-(7-methoxyquinolin-4-yl)-2-methyl-phenol
7VL
7VL
表記:4-(7-chloranylquinolin-4-yl)-2-methyl-phenol
組成式:C16 H12 Cl N O
SMILES:Cc1cc(ccc1O)c2ccnc3cc(Cl)ccc23
InChi:InChI=1S/C16H12ClNO/c1-10-8-11(2-5-16(10)19)13-6-7-18-15-9-12(17)3-4-14(13)15/h2-9,19H,1H3
定義日:2017-01-19
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:4-(7-chloranylquinolin-4-yl)-2-methyl-phenol
8DU
8DU
表記:N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide
組成式:C20 H17 Cl N2 O5
SMILES:COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(Cl)c(O)cc4O
InChi:InChI=1S/C20H17ClN2O5/c1-27-12-6-4-10(5-7-12)17-18(13-8-14(21)16(25)9-15(13)24)23-28-20(17)22-19(26)11-2-3-11/h4-9,11,24-25H,2-3H2,1H3,(H,22,26)
定義日:2017-06-15
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:~{N}-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide
V3A
V3A
表記:9-{2-deoxy-5-O-[(R)-{[(R)-[(R)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-erythro-pentofuranosyl}-9H-purin-6-amine
組成式:C11 H17 F N5 O11 P3
SMILES:P(=O)(O)(OP(O)(C(P(=O)(O)O)F)=O)OCC3OC(n1cnc2c1ncnc2N)CC3O
InChi:InChI=1S/C11H17FN5O11P3/c12-11(29(19,20)21)30(22,23)28-31(24,25)26-2-6-5(18)1-7(27-6)17-4-16-8-9(13)14-3-15-10(8)17/h3-7,11,18H,1-2H2,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t5-,6+,7-,11+/m0/s1
定義日:2018-03-22
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:9-{2-deoxy-5-O-[(R)-{[(R)-[(R)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-erythro-pentofuranosyl}-9H-purin-6-amine
D77
D77
表記:methyl (2R,3R)-2,3-dihydroxy-3-[(1aS,11S,11aR,14Z,18R)-3,7,8,18-tetrahydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]butanoate
組成式:C29 H21 N O11
SMILES:COC(C(O)C(C15OC16c4cc(O)c3C(=O)c2ccc(O)c(c2C(c3c4NC5C#CC=CC#CC6O)=O)O)(C)O)=O
InChi:InChI=1S/C29H21NO11/c1-27(39,25(37)26(38)40-2)29-16-7-5-3-4-6-8-17(33)28(29,41-29)13-11-15(32)19-20(21(13)30-16)24(36)18-12(22(19)34)9-10-14(31)23(18)35/h3-4,9-11,16-17,25,30-33,35,37,39H,1-2H3/b4-3-/t16-,17+,25-,27+,28-,29+/m0/s1
定義日:2017-10-20
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:methyl (2R,3R)-2,3-dihydroxy-3-[(1aS,11S,11aR,14Z,18R)-3,7,8,18-tetrahydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]butanoate
VA4
VA4
表記:5'-O-[(R)-{[(R)-[(R)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyadenosine
組成式:C11 H17 Cl N5 O11 P3
SMILES:n1c(c2c(nc1)n(cn2)C3OC(C(C3)O)COP(=O)(O)OP(O)(C(P(=O)(O)O)Cl)=O)N
InChi:InChI=1S/C11H17ClN5O11P3/c12-11(29(19,20)21)30(22,23)28-31(24,25)26-2-6-5(18)1-7(27-6)17-4-16-8-9(13)14-3-15-10(8)17/h3-7,11,18H,1-2H2,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t5-,6+,7+,11+/m0/s1
定義日:2018-03-22
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:5'-O-[(R)-{[(R)-[(R)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyadenosine
VA5
VA5
表記:9-{5-O-[(R)-{[(R)-[(S)-chloro(fluoro)phosphonomethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-alpha-D-threo-pentofuranosyl}-9H-purin-6-amine
組成式:C11 H16 Cl F N5 O11 P3
SMILES:P(=O)(O)(OP(O)(C(Cl)(P(O)(O)=O)F)=O)OCC3OC(n1cnc2c1ncnc2N)CC3O
InChi:InChI=1S/C11H16ClFN5O11P3/c12-11(13,30(20,21)22)31(23,24)29-32(25,26)27-2-6-5(19)1-7(28-6)18-4-17-8-9(14)15-3-16-10(8)18/h3-7,19H,1-2H2,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t5-,6-,7+,11-/m1/s1
定義日:2018-03-22
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:9-{5-O-[(R)-{[(R)-[(S)-chloro(fluoro)phosphonomethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-alpha-D-threo-pentofuranosyl}-9H-purin-6-amine
DW8
DW8
表記:[2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-(propylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid
組成式:C27 H38 N3 O10 P
SMILES:CCCNC(=O)CCOCCOCCOCCNC(=O)c1cccc(NC(=O)COc2ccccc2[P](O)(O)=O)c1
InChi:InChI=1S/C27H38N3O10P/c1-2-11-28-25(31)10-13-37-15-17-39-18-16-38-14-12-29-27(33)21-6-5-7-22(19-21)30-26(32)20-40-23-8-3-4-9-24(23)41(34,35)36/h3-9,19H,2,10-18,20H2,1H3,(H,28,31)(H,29,33)(H,30,32)(H2,34,35,36)
定義日:2018-02-03
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:[2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-(propylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid

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件を2024-10-30に公開中

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