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ZFP
ZFP
Name:1-(4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}phenyl)azetidine
Formula:C17 H19 N S
SMILES:C/C(=CC)c1ccc(s1)c1ccc(cc1)N1CCC1
InChi:InChI=1S/C17H19NS/c1-3-13(2)16-9-10-17(19-16)14-5-7-15(8-6-14)18-11-4-12-18/h3,5-10H,4,11-12H2,1-2H3/b13-3+
Definition date:2021-04-17
Last modified:2022-01-07
Release date:2022-01-12
Identifier:1-(4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}phenyl)azetidine
VX8
VX8
Name:Lumacaftor
Formula:C24 H18 F2 N2 O5
SMILES:O=C(O)c1cccc(c1)c1nc(ccc1C)NC(=O)C1(CC1)c1ccc2OC(F)(F)Oc2c1
InChi:InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)
Synonyms:3-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid
Definition date:2021-11-20
Last modified:2022-01-07
Release date:2022-01-12
Identifier:3-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid
YD7
YD7
Name:~{N}-[(5~{R})-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-3-propan-2-yloxy-azetidine-1-carboxamide
Formula:C26 H33 N7 O2
SMILES:CC(C)OC1CN(C1)C(=O)N[CH]2CCCCc3cc(ccc23)c4ccnc(Nc5cnn(C)c5)n4
InChi:InChI=1S/C26H33N7O2/c1-17(2)35-21-15-33(16-21)26(34)31-24-7-5-4-6-18-12-19(8-9-22(18)24)23-10-11-27-25(30-23)29-20-13-28-32(3)14-20/h8-14,17,21,24H,4-7,15-16H2,1-3H3,(H,31,34)(H,27,29,30)/t24-/m1/s1
Definition date:2021-02-22
Last modified:2022-01-07
Release date:2022-01-12
Identifier:~{N}-[(5~{R})-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-3-propan-2-yloxy-azetidine-1-carboxamide
YDA
YDA
Name:1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide
Formula:C28 H34 N10 O2
SMILES:Cn1cc(Nc2nccc(n2)c3ccc4[CH](CCN(Cc4c3)C5COC5)NC(=O)c6cn(nn6)C(C)(C)C)cn1
InChi:InChI=1S/C28H34N10O2/c1-28(2,3)38-15-25(34-35-38)26(39)32-24-8-10-37(21-16-40-17-21)13-19-11-18(5-6-22(19)24)23-7-9-29-27(33-23)31-20-12-30-36(4)14-20/h5-7,9,11-12,14-15,21,24H,8,10,13,16-17H2,1-4H3,(H,32,39)(H,29,31,33)/t24-/m1/s1
Definition date:2021-02-22
Last modified:2022-01-07
Release date:2022-01-12
Identifier:1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide
HJ0
HJ0
Name:4-azanyl-7-(1-methylcyclopropyl)-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
Formula:C15 H17 N7 O
SMILES:Cc1[nH]nc(NC(=O)c2cn(c3ncnc(N)c23)C4(C)CC4)c1
InChi:InChI=1S/C15H17N7O/c1-8-5-10(21-20-8)19-14(23)9-6-22(15(2)3-4-15)13-11(9)12(16)17-7-18-13/h5-7H,3-4H2,1-2H3,(H2,16,17,18)(H2,19,20,21,23)
Definition date:2021-01-13
Last modified:2022-01-07
Release date:2022-01-12
Identifier:4-azanyl-7-(1-methylcyclopropyl)-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
HJR
HJR
Name:N-[(1R,2R,3R,4S,5R)-4-[(2R,6S)-6-(aminomethyl)oxan-2-yl]oxy-5-azanyl-2-[(2R,4S,5R}-5-methyl-4-(methylamino)-5-oxidanyl-oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide
Formula:C20 H37 F3 N4 O8 S
SMILES:CN[CH]1C[CH](OC[C]1(C)O)O[CH]2[CH](O)[CH](O[CH]3CCC[CH](CN)O3)[CH](N)C[CH]2N[S](=O)(=O)C(F)(F)F
InChi:InChI=1S/C20H37F3N4O8S/c1-19(29)9-32-15(7-13(19)26-2)35-18-12(27-36(30,31)20(21,22)23)6-11(25)17(16(18)28)34-14-5-3-4-10(8-24)33-14/h10-18,26-29H,3-9,24-25H2,1-2H3/t10-,11+,12+,13-,14+,15+,16+,17-,18+,19-/m0/s1
Definition date:2021-01-15
Last modified:2022-01-07
Release date:2022-01-12
Identifier:~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{R})-4-[(2~{R},6~{S})-6-(aminomethyl)oxan-2-yl]oxy-5-azanyl-2-[(2~{R},4~{S},5~{R})-5-methyl-4-(methylamino)-5-oxidanyl-oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide
XXS
XXS
Name:4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-indazole
Formula:C20 H24 N6 O2 S
SMILES:C1(C)COCCN1c5cc(C2(S(C)(=N)=O)CC2)nc(c4cccc3c4cnn3)n5
InChi:InChI=1S/C20H24N6O2S/c1-13-12-28-9-8-26(13)18-10-17(20(6-7-20)29(2,21)27)23-19(24-18)14-4-3-5-16-15(14)11-22-25-16/h3-5,10-11,13,21H,6-9,12H2,1-2H3,(H,22,25)/t13-,29-/m1/s1
Definition date:2021-01-18
Last modified:2022-01-07
Release date:2022-01-12
Identifier:4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-indazole
V4Q
V4Q
Name:N-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide
Formula:C28 H24 F N7 O2
SMILES:CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4cccc5nccnc45)n2c6ccccc6F
InChi:InChI=1S/C28H24FN7O2/c1-2-38-19-10-11-23(32-16-19)27-35-34-26(36(27)24-9-4-3-7-21(24)29)17-14-18(15-17)33-28(37)20-6-5-8-22-25(20)31-13-12-30-22/h3-13,16-18H,2,14-15H2,1H3,(H,33,37)/t17-,18-
Synonyms:146282356
Definition date:2021-04-12
Last modified:2022-01-07
Release date:2022-01-12
Identifier:~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide
HKO
HKO
Name:N-[(1R,2R,3R,4S,5R)-4-[(2R,3R,6S)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[[(3S,4S,5S,6R)-5-(methylamino)-4,6-bis(oxidanyl)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3-oxidanyl-cyclohexyl]pyridine-3-sulfonamide
Formula:C24 H40 N6 O9 S
SMILES:CN[CH]1[CH](O)[CH](O[CH]2C[C]12O)O[CH]3[CH](C[CH](N)[CH](O[CH]4O[CH](CN)CC[CH]4N)[CH]3O)N[S](=O)(=O)c5cccnc5
InChi:InChI=1S/C24H40N6O9S/c1-28-21-18(32)23(37-16-8-24(16,21)33)39-20-15(30-40(34,35)12-3-2-6-29-10-12)7-14(27)19(17(20)31)38-22-13(26)5-4-11(9-25)36-22/h2-3,6,10-11,13-23,28,30-33H,4-5,7-9,25-27H2,1H3/t11-,13+,14+,15+,16-,17+,18-,19-,20+,21-,22+,23+,24-/m0/s1
Definition date:2021-01-15
Last modified:2022-01-07
Release date:2022-01-12
Identifier:~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{R})-4-[(2~{R},3~{R},6~{S})-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[[(3~{S},4~{S},5~{S},6~{R})-5-(methylamino)-4,6-bis(oxidanyl)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3-oxidanyl-cyclohexyl]pyridine-3-sulfonamide
V5Q
V5Q
Name:~{N}-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]-1,2,3,4-tetrazol-5-yl]-4,5-dimethoxy-phenyl]-4-oxidanylidene-2,3-dihydrochromene-2-carboxamide
Formula:C38 H38 N6 O7
SMILES:COc1cc2CCN(CCc3ccc(cc3)n4nnc(n4)c5cc(OC)c(OC)cc5NC(=O)[CH]6CC(=O)c7ccccc7O6)Cc2cc1OC
InChi:InChI=1S/C38H38N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-20,36H,13-16,21-22H2,1-4H3,(H,39,46)/t36-/m1/s1
Definition date:2021-04-19
Last modified:2022-01-07
Release date:2022-01-12
Identifier:~{N}-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]-1,2,3,4-tetrazol-5-yl]-4,5-dimethoxy-phenyl]-4-oxidanylidene-2,3-dihydrochromene-2-carboxamide
SWQ
SWQ
Name:6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Formula:C12 H10 N4 O S2
SMILES:CSc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
InChi:InChI=1S/C12H10N4OS2/c1-18-8-3-2-4-9(7-8)19-11-6-5-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17)
Definition date:2020-12-02
Last modified:2022-01-07
Release date:2022-01-12
Identifier:6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SWT
SWT
Name:6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Formula:C12 H10 N4 O S
SMILES:Cc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1
InChi:InChI=1S/C12H10N4OS/c1-8-2-4-9(5-3-8)18-11-7-6-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17)
Definition date:2020-12-02
Last modified:2022-01-07
Release date:2022-01-12
Identifier:6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SXQ
SXQ
Name:3-(3,4-dichlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one
Formula:C11 H6 Cl2 N4 O S
SMILES:Clc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1Cl
InChi:InChI=1S/C11H6Cl2N4OS/c12-7-2-1-6(5-8(7)13)19-10-4-3-9-14-15-11(18)17(9)16-10/h1-5H,(H,15,18)
Definition date:2020-12-03
Last modified:2022-01-07
Release date:2022-01-12
Identifier:6-(3,4-dichlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
T0B
T0B
Name:[(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone
Formula:C23 H27 N5 O4
SMILES:COc1cc2nc(nc(N)c2cc1OC)N3CCN([CH]4CCCC[CH]34)C(=O)c5occc5
InChi:InChI=1S/C23H27N5O4/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26)/t16-,17+/m0/s1
Definition date:2020-12-08
Last modified:2022-01-07
Release date:2022-01-12
Identifier:[(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone
T1W
T1W
Name:[(2~{S})-2-methylpiperidin-1-yl]-morpholin-4-yl-methanone
Formula:C11 H20 N2 O2
SMILES:C[CH]1CCCCN1C(=O)N2CCOCC2
InChi:InChI=1S/C11H20N2O2/c1-10-4-2-3-5-13(10)11(14)12-6-8-15-9-7-12/h10H,2-9H2,1H3/t10-/m0/s1
Definition date:2020-12-13
Last modified:2022-01-07
Release date:2022-01-12
Identifier:[(2~{S})-2-methylpiperidin-1-yl]-morpholin-4-yl-methanone
T1Z
T1Z
Name:[1-(3,4-dichlorophenyl)-1,2,3-triazol-4-yl]methanol
Formula:C9 H7 Cl2 N3 O
SMILES:OCc1cn(nn1)c2ccc(Cl)c(Cl)c2
InChi:InChI=1S/C9H7Cl2N3O/c10-8-2-1-7(3-9(8)11)14-4-6(5-15)12-13-14/h1-4,15H,5H2
Definition date:2020-12-13
Last modified:2022-01-07
Release date:2022-01-12
Identifier:[1-(3,4-dichlorophenyl)-1,2,3-triazol-4-yl]methanol
T2H
T2H
Name:5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
Formula:C10 H11 N3 O S
SMILES:CCOc1cccc(c1)c2sc(N)nn2
InChi:InChI=1S/C10H11N3OS/c1-2-14-8-5-3-4-7(6-8)9-12-13-10(11)15-9/h3-6H,2H2,1H3,(H2,11,13)
Definition date:2020-12-13
Last modified:2022-01-07
Release date:2022-01-12
Identifier:5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
T3N
T3N
Name:2-(4-acetamidophenoxy)ethanoic acid
Formula:C10 H11 N O4
SMILES:CC(=O)Nc1ccc(OCC(O)=O)cc1
InChi:InChI=1S/C10H11NO4/c1-7(12)11-8-2-4-9(5-3-8)15-6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
Definition date:2020-12-14
Last modified:2022-01-07
Release date:2022-01-12
Identifier:2-(4-acetamidophenoxy)ethanoic acid
T3T
T3T
Name:1-(1,3-benzodioxol-5-yl)-~{N}-(pyridin-2-ylmethyl)methanamine
Formula:C14 H14 N2 O2
SMILES:C1Oc2ccc(CNCc3ccccn3)cc2O1
InChi:InChI=1S/C14H14N2O2/c1-2-6-16-12(3-1)9-15-8-11-4-5-13-14(7-11)18-10-17-13/h1-7,15H,8-10H2
Definition date:2020-12-14
Last modified:2022-01-07
Release date:2022-01-12
Identifier:1-(1,3-benzodioxol-5-yl)-~{N}-(pyridin-2-ylmethyl)methanamine
T52
T52
Name:N-{6-[3-(4-Aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-3,4-dimethoxybenzene-1-sulfonamide
Formula:C30 H39 N4 O8 S
SMILES:CCCOc1cc(OCCCC[NH3+])cc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1
InChi:InChI=1S/C30H38N4O8S/c1-6-12-40-20-14-21(41-13-8-7-11-31)16-22(15-20)42-28-19-26-25(33(2)30(35)34(26)3)18-24(28)32-43(36,37)23-9-10-27(38-4)29(17-23)39-5/h9-10,14-19,32H,6-8,11-13,31H2,1-5H3/p+1
Synonyms:~{N}-[6-[3-(4-azanylbutoxy)-5-propoxy-phenoxy]-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl]-3,4-dimethoxy-benzenesulfonamide
Definition date:2020-12-15
Last modified:2022-01-07
Release date:2022-01-12
Identifier:4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl]oxy-5-propoxy-phenoxy]butylazanium
T7W
T7W
Name:(R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pentanoic acid
Formula:C20 H22 N6 O4
SMILES:CC(C)(CC(O)=O)CC(=O)N1Cc2nc[nH]c2C[CH]1c3onc(n3)c4ccncc4
InChi:InChI=1S/C20H22N6O4/c1-20(2,9-17(28)29)8-16(27)26-10-14-13(22-11-23-14)7-15(26)19-24-18(25-30-19)12-3-5-21-6-4-12/h3-6,11,15H,7-10H2,1-2H3,(H,22,23)(H,28,29)/t15-/m1/s1
Synonyms: 3,3-dimethyl-5-oxidanylidene-5-[(6~{R})-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]pentanoic acid
Definition date:2020-12-17
Last modified:2022-01-07
Release date:2022-01-12
Identifier:3,3-dimethyl-5-oxidanylidene-5-[(6~{R})-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]pentanoic acid
T82
T82
Name:(S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium
Formula:C16 H15 Br Cl N3 O2
SMILES:NC[CH](C(=O)NN=Cc1ccc(O)c(Br)c1)c2cccc(Cl)c2
InChi:InChI=1S/C16H15BrClN3O2/c17-14-6-10(4-5-15(14)22)9-20-21-16(23)13(8-19)11-2-1-3-12(18)7-11/h1-7,9,13,22H,8,19H2,(H,21,23)/b20-9+/t13-/m1/s1
Synonyms:(2~{S})-3-azanyl-~{N}-[(~{E})-(3-bromanyl-4-oxidanyl-phenyl)methylideneamino]-2-(3-chlorophenyl)propanamide
Definition date:2020-12-17
Last modified:2022-01-07
Release date:2022-01-12
Identifier:(2~{S})-3-azanyl-~{N}-[(~{E})-(3-bromanyl-4-oxidanyl-phenyl)methylideneamino]-2-(3-chlorophenyl)propanamide
T9B
T9B
Name:(2S)-N-(4-Methoxybenzyl)tetrahydrofuran-2-carboxamide
Formula:C13 H17 N O3
SMILES:COc1ccc(CNC(=O)[CH]2CCCO2)cc1
InChi:InChI=1S/C13H17NO3/c1-16-11-6-4-10(5-7-11)9-14-13(15)12-3-2-8-17-12/h4-7,12H,2-3,8-9H2,1H3,(H,14,15)/t12-/m0/s1
Synonyms:(2~{S})-~{N}-[(4-methoxyphenyl)methyl]oxolane-2-carboxamide
Definition date:2020-12-20
Last modified:2022-01-07
Release date:2022-01-12
Identifier:(2~{S})-~{N}-[(4-methoxyphenyl)methyl]oxolane-2-carboxamide
T9K
T9K
Name:methyl 2-(4-cyanophenoxy)ethanoate
Formula:C10 H9 N O3
SMILES:COC(=O)COc1ccc(cc1)C#N
InChi:InChI=1S/C10H9NO3/c1-13-10(12)7-14-9-4-2-8(6-11)3-5-9/h2-5H,7H2,1H3
Synonyms:methyl 2-(4-cyanophenoxy)acetate
Definition date:2020-12-20
Last modified:2022-01-07
Release date:2022-01-12
Identifier:methyl 2-(4-cyanophenoxy)ethanoate
T9Z
T9Z
Name:2-(morpholin-4-ium-4-ylmethyl)naphthalen-1-ol
Formula:C15 H18 N O2
SMILES:Oc1c(C[NH+]2CCOCC2)ccc3ccccc13
InChi:InChI=1S/C15H17NO2/c17-15-13(11-16-7-9-18-10-8-16)6-5-12-3-1-2-4-14(12)15/h1-6,17H,7-11H2/p+1
Definition date:2020-12-20
Last modified:2022-01-07
Release date:2022-01-12
Identifier:2-(morpholin-4-ium-4-ylmethyl)naphthalen-1-ol

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數據於2024-07-10公開中

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