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9BC

9BC
Name:	1-(2-{[(diphenylmethylidene)amino]oxy}ethyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid
Formula:	C21 H22 N2 O3
SMILES:	OC(=O)C1=CCCN(CCON=C(c2ccccc2)c3ccccc3)C1
InChi:	InChI=1S/C21H22N2O3/c24-21(25)19-12-7-13-23(16-19)14-15-26-22-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12H,7,13-16H2,(H,24,25)
Synonyms:	NO-711
Definition date:	2022-01-13
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	1-[2-[(diphenylmethylidene)amino]oxyethyl]-3,6-dihydro-2~{H}-pyridine-5-carboxylic acid

1IF

1IF
Name:	3-[(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
Formula:	C21 H14 F3 N3 O
SMILES:	Nc1ccc(C#Cc2cccc(c2)C(=O)Nc2cc(ccc2)C(F)(F)F)cn1
InChi:	InChI=1S/C21H14F3N3O/c22-21(23,24)17-5-2-6-18(12-17)27-20(28)16-4-1-3-14(11-16)7-8-15-9-10-19(25)26-13-15/h1-6,9-13H,(H2,25,26)(H,27,28)
Definition date:	2021-06-22
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	3-[(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide

1IJ

1IJ
Name:	N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide
Formula:	C20 H17 F3 N4 O3
SMILES:	Nc1ncc(Oc2cc(CCNC(=O)c3cccc(OC(F)(F)F)c3)ccc2)cn1
InChi:	InChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-6-2-4-14(10-16)18(28)25-8-7-13-3-1-5-15(9-13)29-17-11-26-19(24)27-12-17/h1-6,9-12H,7-8H2,(H,25,28)(H2,24,26,27)
Definition date:	2021-06-22
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide

1IM

1IM
Name:	2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluoromethyl)phenyl]acetamide
Formula:	C22 H15 F3 N2 O
SMILES:	FC(F)(F)c1cc(ccc1)NC(=O)Cc1cccc(C#Cc2cccnc2)c1
InChi:	InChI=1S/C22H15F3N2O/c23-22(24,25)19-7-2-8-20(14-19)27-21(28)13-18-5-1-4-16(12-18)9-10-17-6-3-11-26-15-17/h1-8,11-12,14-15H,13H2,(H,27,28)
Definition date:	2021-06-22
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluoromethyl)phenyl]acetamide

1IW

1IW
Name:	2-chloro-5-{3-chloro-4-[(2-hydroxyethyl)amino]benzamido}-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
Formula:	C23 H19 Cl2 N5 O3
SMILES:	OCCNc1ccc(cc1Cl)C(=O)Nc1cc(c(Cl)cc1)C(=O)Nc1cc2cc[NH]c2nc1
InChi:	InChI=1S/C23H19Cl2N5O3/c24-18-3-2-15(29-22(32)14-1-4-20(19(25)10-14)26-7-8-31)11-17(18)23(33)30-16-9-13-5-6-27-21(13)28-12-16/h1-6,9-12,26,31H,7-8H2,(H,27,28)(H,29,32)(H,30,33)
Definition date:	2021-06-22
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	2-chloro-5-{3-chloro-4-[(2-hydroxyethyl)amino]benzamido}-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

1IY

1IY
Name:	N,N-dimethyl-3-[5-(2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]propan-1-amine
Formula:	C20 H23 N5 O2 S
SMILES:	CN(C)CCCn1ccc2cc(ccc12)c3nc(nc4[nH]ccc34)[S](C)(=O)=O
InChi:	InChI=1S/C20H23N5O2S/c1-24(2)10-4-11-25-12-8-14-13-15(5-6-17(14)25)18-16-7-9-21-19(16)23-20(22-18)28(3,26)27/h5-9,12-13H,4,10-11H2,1-3H3,(H,21,22,23)
Definition date:	2021-06-26
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	~{N},~{N}-dimethyl-3-[5-(2-methylsulfonyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]propan-1-amine

1IZ

1IZ
Name:	N-{[(1R,2S)-2-{2-[(pyridin-3-yl)oxy]ethyl}cyclohexyl]methyl}-3-(trifluoromethoxy)benzamide
Formula:	C22 H25 F3 N2 O3
SMILES:	FC(F)(F)Oc1cccc(c1)C(=O)NCC1CCCCC1CCOc1cccnc1
InChi:	InChI=1S/C22H25F3N2O3/c23-22(24,25)30-19-8-3-7-17(13-19)21(28)27-14-18-6-2-1-5-16(18)10-12-29-20-9-4-11-26-15-20/h3-4,7-9,11,13,15-16,18H,1-2,5-6,10,12,14H2,(H,27,28)/t16-,18-/m0/s1
Definition date:	2021-06-22
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	N-{[(1R,2S)-2-{2-[(pyridin-3-yl)oxy]ethyl}cyclohexyl]methyl}-3-(trifluoromethoxy)benzamide

1JI

1JI
Name:	4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
Formula:	C25 H23 Cl N4 O2
SMILES:	O=C(NC1CNCC1c1ccccc1)c1ccc(Cl)c(COc2cc3cc[NH]c3nc2)c1
InChi:	InChI=1S/C25H23ClN4O2/c26-22-7-6-18(10-19(22)15-32-20-11-17-8-9-28-24(17)29-12-20)25(31)30-23-14-27-13-21(23)16-4-2-1-3-5-16/h1-12,21,23,27H,13-15H2,(H,28,29)(H,30,31)/t21-,23+/m0/s1
Definition date:	2021-06-22
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide

1K2

1K2
Name:	3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
Formula:	C24 H20 Cl N3 O2
SMILES:	O=C(NC1CC1c1ccccc1)c1cc(cc(Cl)c1)COc1cc2cc[NH]c2nc1
InChi:	InChI=1S/C24H20ClN3O2/c25-19-9-15(14-30-20-11-17-6-7-26-23(17)27-13-20)8-18(10-19)24(29)28-22-12-21(22)16-4-2-1-3-5-16/h1-11,13,21-22H,12,14H2,(H,26,27)(H,28,29)/t21-,22+/m0/s1
Definition date:	2021-06-22
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide

JUX

JUX
Name:	N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide
Formula:	C19 H18 N4 O S2
SMILES:	O=C(CSc1ccc(nn1)c1ccccc1)N(C1CC1)c1nc(C)cs1
InChi:	InChI=1S/C19H18N4OS2/c1-13-11-26-19(20-13)23(15-7-8-15)18(24)12-25-17-10-9-16(21-22-17)14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12H2,1H3
Definition date:	2022-02-02
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide

1WR

1WR
Name:	(3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid
Formula:	C22 H25 N O2
SMILES:	OC(=O)[CH]1CCCN(CCC=C(c2ccccc2)c3ccccc3)C1
InChi:	InChI=1S/C22H25NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,14,20H,7-8,13,15-17H2,(H,24,25)/t20-/m0/s1
Synonyms:	SKF89976A
Definition date:	2022-01-24
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	(3~{S})-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid

08N

08N
Name:	noscapine
Formula:	C22 H23 N O7
SMILES:	COc1c2OCOc2cc2CCN(C)C(C3OC(=O)c4c(OC)c(ccc43)OC)c12
InChi:	InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
Synonyms:	(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one
Definition date:	2021-06-07
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one

08V

08V
Name:	glaucine
Formula:	C21 H25 N O4
SMILES:	COc1cc2c(CC3c4c(CCN3C)cc(OC)c(OC)c24)cc1OC
InChi:	InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1
Synonyms:	(6aS,11aM)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
Definition date:	2021-06-07
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	(6aS,11aM)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

25J

25J
Name:	4-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-2,3-dihydro-1H-isoindol-1-one
Formula:	C23 H19 F N6 O2
SMILES:	O=C1NCc2c1cccc2c1cc(OC(C)c2cc(F)ccc2n2nccn2)c(N)nc1
InChi:	InChI=1S/C23H19FN6O2/c1-13(18-10-15(24)5-6-20(18)30-28-7-8-29-30)32-21-9-14(11-26-22(21)25)16-3-2-4-17-19(16)12-27-23(17)31/h2-11,13H,12H2,1H3,(H2,25,26)(H,27,31)/t13-/m1/s1
Definition date:	2021-06-25
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	4-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-2,3-dihydro-1H-isoindol-1-one

2IU

2IU
Name:	[[(2R,3S,5R)-5-[5-(1-benzofuran-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula:	C17 H19 N2 O15 P3
SMILES:	O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3oc4ccccc4c3
InChi:	InChI=1S/C17H19N2O15P3/c20-11-6-15(32-14(11)8-30-36(26,27)34-37(28,29)33-35(23,24)25)19-7-10(16(21)18-17(19)22)13-5-9-3-1-2-4-12(9)31-13/h1-5,7,11,14-15,20H,6,8H2,(H,26,27)(H,28,29)(H,18,21,22)(H2,23,24,25)/t11-,14+,15+/m0/s1
Synonyms:	BFdUTP
Definition date:	2021-06-21
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	[[(2~{R},3~{S},5~{R})-5-[5-(1-benzofuran-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

P4V

P4V
Name:	rotundine
Formula:	C21 H25 N O4
SMILES:	COc1c2CN3CCc4cc(OC)c(OC)cc4C3Cc2ccc1OC
InChi:	InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1
Definition date:	2022-05-24
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	(7R,13aR)-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline

4TS

4TS
Name:	5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine
Formula:	C21 H23 Cl N4 O2
SMILES:	Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)c3cccc(Cl)c3
InChi:	InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)
Definition date:	2021-08-05
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine

QQA

QQA
Name:	1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one
Formula:	C23 H24 Cl2 N8 O3
SMILES:	CN1CC(=O)N(CC1)c1ccc(NCCNc2ccc([N+]([O-])=O)c(N)n2)nc1c1ccc(Cl)cc1Cl
InChi:	InChI=1S/C23H24Cl2N8O3/c1-31-10-11-32(21(34)13-31)17-4-6-19(29-22(17)15-3-2-14(24)12-16(15)25)27-8-9-28-20-7-5-18(33(35)36)23(26)30-20/h2-7,12H,8-11,13H2,1H3,(H,27,29)(H3,26,28,30)
Definition date:	2019-12-07
Last modified:	2022-06-22
Release date:	2020-01-15
Identifier:	1-[(2P)-6-({2-[(6-amino-5-nitropyridin-2-yl)amino]ethyl}amino)-2-(2,4-dichlorophenyl)pyridin-3-yl]-4-methylpiperazin-2-one

UQE

UQE
Name:	(2~{S})-3-(4-hydroxyphenyl)-~{N}-oxidanyl-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]propanamide
Formula:	C21 H20 N6 O5 S2
SMILES:	ONC(=O)[CH](Cc1ccc(O)cc1)n2cc(CN[S](=O)(=O)c3sc(cc3)c4ccccn4)nn2
InChi:	InChI=1S/C21H20N6O5S2/c28-16-6-4-14(5-7-16)11-18(21(29)25-30)27-13-15(24-26-27)12-23-34(31,32)20-9-8-19(33-20)17-3-1-2-10-22-17/h1-10,13,18,23,28,30H,11-12H2,(H,25,29)/t18-/m0/s1
Definition date:	2021-03-08
Last modified:	2022-06-17
Release date:	2022-06-22
Identifier:	(2~{S})-3-(4-hydroxyphenyl)-~{N}-oxidanyl-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]propanamide

USK

USK
Name:	(3~{S})-4-(4-hydroxyphenyl)-~{N}-oxidanyl-3-[5-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]butanamide
Formula:	C23 H23 N5 O5 S2
SMILES:	ONC(=O)C[CH](Cc1ccc(O)cc1)n2nncc2CN[S](=O)(=O)c3sc(cc3)c4ccccc4
InChi:	InChI=1S/C23H23N5O5S2/c29-20-8-6-16(7-9-20)12-18(13-22(30)26-31)28-19(14-24-27-28)15-25-35(32,33)23-11-10-21(34-23)17-4-2-1-3-5-17/h1-11,14,18,25,29,31H,12-13,15H2,(H,26,30)/t18-/m0/s1
Definition date:	2021-03-12
Last modified:	2022-06-17
Release date:	2022-06-22
Identifier:	(3~{S})-4-(4-hydroxyphenyl)-~{N}-oxidanyl-3-[5-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]butanamide

5VP

5VP
Name:	4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol
Formula:	C19 H14 Cl N3 O S
SMILES:	Oc1ccc(cc1)CNc1nc(Cl)nc2scc(c12)c1ccccc1
InChi:	InChI=1S/C19H14ClN3OS/c20-19-22-17(21-10-12-6-8-14(24)9-7-12)16-15(11-25-18(16)23-19)13-4-2-1-3-5-13/h1-9,11,24H,10H2,(H,21,22,23)
Definition date:	2021-07-23
Last modified:	2022-06-17
Release date:	2022-06-22
Identifier:	4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol

HT9

HT9
Name:	coproporphyrin III
Formula:	C36 H38 N4 O8
SMILES:	Cc1c(CCC(O)=O)c2[nH]c1cc3nc(cc4nc(cc5[nH]c(c2)c(CCC(O)=O)c5C)c(CCC(O)=O)c4C)c(CCC(O)=O)c3C
InChi:	InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
Definition date:	2021-02-01
Last modified:	2022-06-17
Release date:	2022-06-22
Identifier:	3-[(1~{Z},14~{Z})-8,13,18-tris(3-hydroxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid

HWP

HWP
Name:	[(E,2S,3R)-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Formula:	C39 H79 N2 O6 P
SMILES:	CCCCCCCCCCCCCCCC(=O)N[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)[CH](O)C=CCCCCCCCCCCCCC
InChi:	InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m0/s1
Synonyms:	N-Palmitoylsphingomyelin
Definition date:	2022-05-27
Last modified:	2022-06-17
Release date:	2022-06-22
Identifier:	[(~{E},2~{S},3~{R})-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

G7L

G7L
Name:	N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide
Formula:	C9 H9 F3 N2 O S
SMILES:	CN(Cc1scc(n1)C(F)(F)F)C(=O)C=C
InChi:	InChI=1S/C9H9F3N2OS/c1-3-8(15)14(2)4-7-13-6(5-16-7)9(10,11)12/h3,5H,1,4H2,2H3
Definition date:	2020-08-04
Last modified:	2022-06-17
Release date:	2022-06-22
Identifier:	~{N}-methyl-~{N}-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide

8IZ

8IZ
Name:	5-[(2S,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1-methyl-pyrimidine-2,4-dione
Formula:	C10 H14 N2 O6
SMILES:	CN1C=C([CH]2O[CH](CO)[CH](O)[CH]2O)C(=O)NC1=O
InChi:	InChI=1S/C10H14N2O6/c1-12-2-4(9(16)11-10(12)17)8-7(15)6(14)5(3-13)18-8/h2,5-8,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,8+/m1/s1
Definition date:	2021-12-17
Last modified:	2022-06-17
Release date:	2022-06-22
Identifier:	5-[(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1-methyl-pyrimidine-2,4-dione

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245663

數據於2025-12-03公開中

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