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0YI

0YI
Name:	3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide
Formula:	C12 H11 Cl N4 O
SMILES:	NC(=O)c1nccnc1NCc2ccccc2Cl
InChi:	InChI=1S/C12H11ClN4O/c13-9-4-2-1-3-8(9)7-17-12-10(11(14)18)15-5-6-16-12/h1-6H,7H2,(H2,14,18)(H,16,17)
Definition date:	2021-06-09
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide

0YK

0YK
Name:	7-(4-cyclohexyloxyphenyl)-9-methyl-4$l^{6}-thia-1$l^{4},5,8-triazabicyclo[4.4.0]deca-1(10),6,8-triene 4,4-dioxide
Formula:	C19 H23 N3 O3 S
SMILES:	CC1=CN2CC[S](=O)(=O)N=C2C(=N1)c3ccc(OC4CCCCC4)cc3
InChi:	InChI=1S/C19H23N3O3S/c1-14-13-22-11-12-26(23,24)21-19(22)18(20-14)15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3
Definition date:	2021-06-17
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	9-(4-cyclohexyloxyphenyl)-7-methyl-3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine 2,2-dioxide

1AI

1AI
Name:	~{N}-[(2-methylphenyl)methyl]-3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide
Formula:	C21 H22 N4 O
SMILES:	Cc1ccccc1CNC(=O)c2nccnc2NCc3ccccc3C
InChi:	InChI=1S/C21H22N4O/c1-15-7-3-5-9-17(15)13-24-20-19(22-11-12-23-20)21(26)25-14-18-10-6-4-8-16(18)2/h3-12H,13-14H2,1-2H3,(H,23,24)(H,25,26)
Definition date:	2021-06-09
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	~{N}-[(2-methylphenyl)methyl]-3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide

1FI

1FI
Name:	3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carboxamide
Formula:	C13 H11 F3 N4 O
SMILES:	NC(=O)c1nccnc1NCc2ccccc2C(F)(F)F
InChi:	InChI=1S/C13H11F3N4O/c14-13(15,16)9-4-2-1-3-8(9)7-20-12-10(11(17)21)18-5-6-19-12/h1-6H,7H2,(H2,17,21)(H,19,20)
Definition date:	2021-06-09
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carboxamide

PDU

PDU
Name:	5(1-PROPYNYL)-2'-DEOXYURIDINE-5-MONOPHOSPHATE
Formula:	C12 H15 N2 O8 P
SMILES:	CC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
InChi:	InChI=1S/C12H15N2O8P/c1-2-3-7-5-14(12(17)13-11(7)16)10-4-8(15)9(22-10)6-21-23(18,19)20/h5,8-10,15H,4,6H2,1H3,(H,13,16,17)(H2,18,19,20)/t8-,9+,10+/m0/s1
Definition date:	1999-07-08
Last modified:	2021-07-21
Identifier:	[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)-5-prop-1-ynyl-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

NY8

NY8
Name:	~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]quinazoline-2,4-diamine
Formula:	C31 H40 N6 O2
SMILES:	COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CC3)Cc4ccc5ccccc5c4)c2cc1OC
InChi:	InChI=1S/C31H40N6O2/c1-36(2)15-7-14-32-31-34-27-20-29(39-4)28(38-3)19-26(27)30(35-31)33-25-12-16-37(17-13-25)21-22-10-11-23-8-5-6-9-24(23)18-22/h5-6,8-11,18-20,25H,7,12-17,21H2,1-4H3,(H2,32,33,34,35)
Definition date:	2020-01-08
Last modified:	2021-07-16
Release date:	2021-07-21
Identifier:	~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]quinazoline-2,4-diamine

V91

V91
Name:	N-(5-{3-[(2S)-1,3-thiazolidin-2-yl]azetidine-1-carbonyl}thiophen-2-yl)-L-prolinamide
Formula:	C16 H18 N4 O2 S2
SMILES:	C(C1CCCN1)(Nc4ccc(C(N2CC(C2)c3nccs3)=O)s4)=O
InChi:	InChI=1S/C16H18N4O2S2/c21-14(11-2-1-5-17-11)19-13-4-3-12(24-13)16(22)20-8-10(9-20)15-18-6-7-23-15/h3-4,6-7,10-11,17H,1-2,5,8-9H2,(H,19,21)/t11-/m0/s1
Definition date:	2020-07-20
Last modified:	2021-07-16
Release date:	2021-07-21
Identifier:	N-{5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl}-L-prolinamide

NZB

NZB
Name:	[(5-{4-fluoro-2-[2-(pyridin-3-yl)ethoxy]phenyl}-1H-indazol-3-yl)methyl]dimethylamine
Formula:	C23 H23 F N4 O
SMILES:	CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4cccnc4
InChi:	InChI=1S/C23H23FN4O/c1-28(2)15-22-20-12-17(5-8-21(20)26-27-22)19-7-6-18(24)13-23(19)29-11-9-16-4-3-10-25-14-16/h3-8,10,12-14H,9,11,15H2,1-2H3,(H,26,27)
Synonyms:	1-[5-[4-fluoranyl-2-(2-pyridin-3-ylethoxy)phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
Definition date:	2020-01-13
Last modified:	2021-07-16
Release date:	2021-07-21
Identifier:	1-[5-[4-fluoranyl-2-(2-pyridin-3-ylethoxy)phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine

NZE

NZE
Name:	[(5-{4-fluoro-2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-1H-indazol-3-yl)methyl]dimethylamine
Formula:	C21 H22 F N5 O
SMILES:	CN(C)Cc1n[nH]c2ccc(cc12)c3ccc(F)cc3OCCn4ccnc4
InChi:	InChI=1S/C21H22FN5O/c1-26(2)13-20-18-11-15(3-6-19(18)24-25-20)17-5-4-16(22)12-21(17)28-10-9-27-8-7-23-14-27/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,24,25)
Synonyms:	1-[5-[4-fluoranyl-2-(2-imidazol-1-ylethoxy)phenyl]-1~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
Definition date:	2020-01-13
Last modified:	2021-07-16
Release date:	2021-07-21
Identifier:	1-[5-[4-fluoranyl-2-(2-imidazol-1-ylethoxy)phenyl]-1~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine

V9Z

V9Z
Name:	N-(2,2-diphenylethyl)-4-methoxy-3,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]benzamide
Formula:	C27 H30 N2 O3
SMILES:	CNC(=O)CN(CC(c1ccccc1)c2ccccc2)C(=O)c3cc(C)c(OC)c(C)c3
InChi:	InChI=1S/C27H30N2O3/c1-19-15-23(16-20(2)26(19)32-4)27(31)29(18-25(30)28-3)17-24(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-16,24H,17-18H2,1-4H3,(H,28,30)
Synonyms:	N-(2,2-diphenylethyl)-4-methoxy-3,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)benzamide
Definition date:	2021-05-03
Last modified:	2021-07-16
Release date:	2021-07-21
Identifier:	~{N}-(2,2-diphenylethyl)-4-methoxy-3,5-dimethyl-~{N}-[2-(methylamino)-2-oxidanylidene-ethyl]benzamide

LKH

LKH
Name:	4-[(~{E})-[3-(4-chlorophenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
Formula:	C16 H11 Cl N4 O2 S
SMILES:	OC(=O)c1ccc(cc1)C=NN2C(=S)NN=C2c3ccc(Cl)cc3
InChi:	InChI=1S/C16H11ClN4O2S/c17-13-7-5-11(6-8-13)14-19-20-16(24)21(14)18-9-10-1-3-12(4-2-10)15(22)23/h1-9H,(H,20,24)(H,22,23)/b18-9+
Definition date:	2019-08-21
Last modified:	2021-07-16
Release date:	2021-07-21
Identifier:	4-[(~{E})-[3-(4-chlorophenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

VBE

VBE
Name:	1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-N-[(2S)-2-phenylpropyl]pyridine-3-carboxamide
Formula:	C20 H25 N3 O3
SMILES:	CNC(=O)CN(C[CH](C)c1ccccc1)C(=O)C2=CN(C)C(=O)C(=C2)C
InChi:	InChI=1S/C20H25N3O3/c1-14-10-17(12-22(4)19(14)25)20(26)23(13-18(24)21-3)11-15(2)16-8-6-5-7-9-16/h5-10,12,15H,11,13H2,1-4H3,(H,21,24)/t15-/m1/s1
Synonyms:	1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-N-(2-phenylpropyl)-1,6-dihydropyridine-3-carboxamide
Definition date:	2021-05-04
Last modified:	2021-07-16
Release date:	2021-07-21
Identifier:	1,5-dimethyl-~{N}-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-~{N}-[(2~{S})-2-phenylpropyl]pyridine-3-carboxamide

VBH

VBH
Name:	N-(2,2-diphenylethyl)-1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-pyridine-3-carboxamide
Formula:	C25 H27 N3 O3
SMILES:	CNC(=O)CN(CC(c1ccccc1)c2ccccc2)C(=O)C3=CN(C)C(=O)C(=C3)C
InChi:	InChI=1S/C25H27N3O3/c1-18-14-21(15-27(3)24(18)30)25(31)28(17-23(29)26-2)16-22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15,22H,16-17H2,1-3H3,(H,26,29)
Synonyms:	N-(2,2-diphenylethyl)-1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
Definition date:	2021-05-04
Last modified:	2021-07-16
Release date:	2021-07-21
Identifier:	~{N}-(2,2-diphenylethyl)-1,5-dimethyl-~{N}-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-pyridine-3-carboxamide

X0Y

X0Y
Name:	1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
Formula:	C8 H9 N3 O2
SMILES:	C1(N(C(=O)N(c2c1cnc2)C)C)=O
InChi:	InChI=1S/C8H9N3O2/c1-10-6-4-9-3-5(6)7(12)11(2)8(10)13/h3-4,9H,1-2H3
Definition date:	2020-11-20
Last modified:	2021-07-16
Release date:	2021-07-21
Identifier:	1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione

UL5

UL5
Name:	~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-(phenylmethyl)pyridine-2,4-dicarboxamide
Formula:	C19 H21 N3 O2
SMILES:	CNC(=O)c1cc(cc(Cc2ccccc2)n1)C(=O)N[CH]3C[CH]3C
InChi:	InChI=1S/C19H21N3O2/c1-12-8-16(12)22-18(23)14-10-15(9-13-6-4-3-5-7-13)21-17(11-14)19(24)20-2/h3-7,10-12,16H,8-9H2,1-2H3,(H,20,24)(H,22,23)/t12-,16-/m0/s1
Definition date:	2021-03-01
Last modified:	2021-07-16
Release date:	2021-07-21
Identifier:	~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-(phenylmethyl)pyridine-2,4-dicarboxamide

ULE

ULE
Name:	~{N}4-cyclopropyl-~{N}2-methyl-6-[(1~{S})-1-phenylethyl]pyridine-2,4-dicarboxamide
Formula:	C19 H21 N3 O2
SMILES:	CNC(=O)c1cc(cc(n1)[CH](C)c2ccccc2)C(=O)NC3CC3
InChi:	InChI=1S/C19H21N3O2/c1-12(13-6-4-3-5-7-13)16-10-14(18(23)21-15-8-9-15)11-17(22-16)19(24)20-2/h3-7,10-12,15H,8-9H2,1-2H3,(H,20,24)(H,21,23)/t12-/m0/s1
Definition date:	2021-03-01
Last modified:	2021-07-16
Release date:	2021-07-21
Identifier:	~{N}4-cyclopropyl-~{N}2-methyl-6-[(1~{S})-1-phenylethyl]pyridine-2,4-dicarboxamide

ULH

ULH
Name:	~{N}5-cyclopropyl-~{N}3-methyl-2-oxidanylidene-1-[(1~{R})-1-phenylethyl]pyridine-3,5-dicarboxamide
Formula:	C19 H21 N3 O3
SMILES:	CNC(=O)C1=CC(=CN([CH](C)c2ccccc2)C1=O)C(=O)NC3CC3
InChi:	InChI=1S/C19H21N3O3/c1-12(13-6-4-3-5-7-13)22-11-14(17(23)21-15-8-9-15)10-16(19(22)25)18(24)20-2/h3-7,10-12,15H,8-9H2,1-2H3,(H,20,24)(H,21,23)/t12-/m1/s1
Definition date:	2021-03-01
Last modified:	2021-07-16
Release date:	2021-07-21
Identifier:	~{N}5-cyclopropyl-~{N}3-methyl-2-oxidanylidene-1-[(1~{R})-1-phenylethyl]pyridine-3,5-dicarboxamide

ULK

ULK
Name:	~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-[(~{S})-oxidanyl(phenyl)methyl]pyridine-2,4-dicarboxamide
Formula:	C19 H21 N3 O3
SMILES:	CNC(=O)c1cc(cc(n1)[CH](O)c2ccccc2)C(=O)N[CH]3C[CH]3C
InChi:	InChI=1S/C19H21N3O3/c1-11-8-14(11)22-18(24)13-9-15(21-16(10-13)19(25)20-2)17(23)12-6-4-3-5-7-12/h3-7,9-11,14,17,23H,8H2,1-2H3,(H,20,25)(H,22,24)/t11-,14-,17-/m0/s1
Definition date:	2021-03-01
Last modified:	2021-07-16
Release date:	2021-07-21
Identifier:	~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-[(~{S})-oxidanyl(phenyl)methyl]pyridine-2,4-dicarboxamide

ULN

ULN
Name:	~{N}2-methyl-~{N}4-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1~{S})-1-phenylethyl]pyridine-2,4-dicarboxamide
Formula:	C21 H23 N3 O3
SMILES:	CNC(=O)c1cc(cc(n1)[CH](C)c2ccccc2)C(=O)NC3[CH]4COC[CH]34
InChi:	InChI=1S/C21H23N3O3/c1-12(13-6-4-3-5-7-13)17-8-14(9-18(23-17)21(26)22-2)20(25)24-19-15-10-27-11-16(15)19/h3-9,12,15-16,19H,10-11H2,1-2H3,(H,22,26)(H,24,25)/t12-,15-,16+,19+/m0/s1
Definition date:	2021-03-01
Last modified:	2021-07-16
Release date:	2021-07-21
Identifier:	~{N}2-methyl-~{N}4-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1~{S})-1-phenylethyl]pyridine-2,4-dicarboxamide

ULQ

ULQ
Name:	6-[(~{S})-methoxy(phenyl)methyl]-~{N}2-methyl-~{N}4-[(1~{S},5~{R})-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide
Formula:	C21 H23 N3 O4
SMILES:	CNC(=O)c1cc(cc(n1)[CH](OC)c2ccccc2)C(=O)NC3[CH]4COC[CH]34
InChi:	InChI=1S/C21H23N3O4/c1-22-21(26)17-9-13(20(25)24-18-14-10-28-11-15(14)18)8-16(23-17)19(27-2)12-6-4-3-5-7-12/h3-9,14-15,18-19H,10-11H2,1-2H3,(H,22,26)(H,24,25)/t14-,15+,18+,19-/m0/s1
Definition date:	2021-03-01
Last modified:	2021-07-16
Release date:	2021-07-21
Identifier:	6-[(~{S})-methoxy(phenyl)methyl]-~{N}2-methyl-~{N}4-[(1~{S},5~{R})-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide

ZQS

ZQS
Name:	(4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
Formula:	C14 H15 N5 S2
SMILES:	NC1=NC2(CN(CC2CS1)c1ncccn1)c1cccs1
InChi:	InChI=1S/C14H15N5S2/c15-12-18-14(11-3-1-6-20-11)9-19(7-10(14)8-21-12)13-16-4-2-5-17-13/h1-6,10H,7-9H2,(H2,15,18)/t10-,14-/m0/s1
Definition date:	2021-05-21
Last modified:	2021-07-16
Release date:	2021-07-21
Identifier:	(4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine

ZR7

ZR7
Name:	N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
Formula:	C22 H20 F2 N8 O2 S
SMILES:	COc1ncc(nc1)C(=O)Nc1cc(c(F)cc1)C12N=C(N)SCC2CN(C1)c1ncc(F)cn1
InChi:	InChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1
Definition date:	2021-05-24
Last modified:	2021-07-16
Release date:	2021-07-21
Identifier:	N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide

T7K

T7K
Name:	neutral Yb(III)-caged complex
Formula:	C21 H29 N4 O7 Yb
SMILES:	Oc1ccc(CN2CCN3CCN4CCN(CC2)CC(=O)O[Yb](OC(=O)C4)OC(=O)C3)cc1
InChi:	InChI=1S/C21H32N4O7.Yb/c26-18-3-1-17(2-4-18)13-22-5-7-23(14-19(27)28)9-11-25(16-21(31)32)12-10-24(8-6-22)15-20(29)30
Synonyms:	8-[(4-hydroxyphenyl)methyl]-2,17,18-trioxa-5,8,11,14-tetraza-1(gamma)-ytterbatricyclo[9.6.3.25,14]docosane-3,16,19-trione
Definition date:	2020-12-17
Last modified:	2021-07-16
Release date:	2021-07-21

U6Z

U6Z
Name:	1-[(~{E})-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
Formula:	C8 H6 N4 O5
SMILES:	O=C1CN(N=Cc2oc(cc2)[N](=O)=O)C(=O)N1
InChi:	InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+
Synonyms:	Nitrofurantoin
Definition date:	2021-01-25
Last modified:	2021-07-16
Release date:	2021-07-21
Identifier:	1-[(~{E})-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione

QP2

QP2
Name:	(4R,5S)-3-{[(3S,5S)-5-({[amino(dihydroxy)methyl]amino}methyl)pyrrolidin-3-yl]sulfanyl}-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
Formula:	C16 H28 N4 O7 S
SMILES:	C[CH](O)[CH]([CH]1NC(=C(S[CH]2CN[CH](CNC(N)(O)O)C2)[CH]1C)C(O)=O)C(O)=O
InChi:	InChI=1S/C16H28N4O7S/c1-6-11(10(7(2)21)14(22)23)20-12(15(24)25)13(6)28-9-3-8(18-5-9)4-19-16(17,26)27/h6-11,18-21,26-27H,3-5,17H2,1-2H3,(H,22,23)(H,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1
Synonyms:	hydrolyzed doripenem
Definition date:	2020-07-14
Last modified:	2021-07-16
Release date:	2021-07-21
Identifier:	(4R,5S)-3-{[(3S,5S)-5-({[amino(dihydroxy)methyl]amino}methyl)pyrrolidin-3-yl]sulfanyl}-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid

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243911

數據於2025-10-29公開中

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