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0W4

0W4
Name:	~{N}-[(2-chlorophenyl)methyl]-3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide
Formula:	C19 H16 Cl2 N4 O
SMILES:	Clc1ccccc1CNC(=O)c2nccnc2NCc3ccccc3Cl
InChi:	InChI=1S/C19H16Cl2N4O/c20-15-7-3-1-5-13(15)11-24-18-17(22-9-10-23-18)19(26)25-12-14-6-2-4-8-16(14)21/h1-10H,11-12H2,(H,23,24)(H,25,26)
Definition date:	2021-06-09
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	~{N}-[(2-chlorophenyl)methyl]-3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide

0X7

0X7
Name:	3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide
Formula:	C13 H14 N4 O
SMILES:	Cc1ccccc1CNc2nccnc2C(N)=O
InChi:	InChI=1S/C13H14N4O/c1-9-4-2-3-5-10(9)8-17-13-11(12(14)18)15-6-7-16-13/h2-7H,8H2,1H3,(H2,14,18)(H,16,17)
Definition date:	2021-06-09
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide

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

OLQ

OLQ
Name:	2,6-difluoro-3-methoxybenzamide
Formula:	C8 H7 F2 N O2
SMILES:	COc1ccc(F)c(C(N)=O)c1F
InChi:	InChI=1S/C8H7F2NO2/c1-13-5-3-2-4(9)6(7(5)10)8(11)12/h2-3H,1H3,(H2,11,12)
Synonyms:	2,6-bis(fluoranyl)-3-methoxy-benzamide
Definition date:	2020-03-20
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	2,6-bis(fluoranyl)-3-methoxy-benzamide

OM8

OM8
Name:	3-[(3-chlorophenyl)methoxy]-2,6-bis(fluoranyl)benzamide
Formula:	C14 H10 Cl F2 N O2
SMILES:	NC(=O)c1c(F)ccc(OCc2cccc(Cl)c2)c1F
InChi:	InChI=1S/C14H10ClF2NO2/c15-9-3-1-2-8(6-9)7-20-11-5-4-10(16)12(13(11)17)14(18)19/h1-6H,7H2,(H2,18,19)
Definition date:	2020-03-20
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	3-[(3-chlorophenyl)methoxy]-2,6-bis(fluoranyl)benzamide

OMW

OMW
Name:	2,6-bis(fluoranyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]benzamide
Formula:	C15 H10 F5 N O2
SMILES:	NC(=O)c1c(F)ccc(OCc2cccc(c2)C(F)(F)F)c1F
InChi:	InChI=1S/C15H10F5NO2/c16-10-4-5-11(13(17)12(10)14(21)22)23-7-8-2-1-3-9(6-8)15(18,19)20/h1-6H,7H2,(H2,21,22)
Definition date:	2020-03-20
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	2,6-bis(fluoranyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]benzamide

V8A

V8A
Name:	2,7-bis[3-(morpholin-4-yl)propyl]-4,9-bis{[3-(morpholin-4-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
Formula:	C42 H60 N8 O8
SMILES:	C(CCN1CCOCC1)N2C(=O)c7c6c(C2=O)cc(NCCCN3CCOCC3)c5C(=O)N(CCCN4CCOCC4)C(c(c56)cc7NCCCN8CCOCC8)=O
InChi:	InChI=1S/C42H60N8O8/c51-39-31-29-33(43-5-1-7-45-13-21-55-22-14-45)37-35-32(40(52)49(41(37)53)11-3-9-47-17-25-57-26-18-47)30-34(44-6-2-8-46-15-23-56-24-16-46)38(36(31)35)42(54)50(39)12-4-10-48-19-27-58-28-20-48/h29-30,43-44H,1-28H2
Definition date:	2020-07-14
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	2,7-bis[3-(morpholin-4-yl)propyl]-4,9-bis{[3-(morpholin-4-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone

V8B

V8B
Name:	6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one
Formula:	C17 H18 N2 O2
SMILES:	Cc1ccc2n1CC(=NC2=O)c3ccc(cc3)C(C)(C)O
InChi:	InChI=1S/C17H18N2O2/c1-11-4-9-15-16(20)18-14(10-19(11)15)12-5-7-13(8-6-12)17(2,3)21/h4-9,21H,10H2,1-3H3
Definition date:	2021-04-28
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one

V9B

V9B
Name:	N-methyl-4-propanoyl-1H-pyrrole-2-carboxamide
Formula:	C9 H12 N2 O2
SMILES:	CCC(=O)c1c[nH]c(c1)C(=O)NC
InChi:	InChI=1S/C9H12N2O2/c1-3-8(12)6-4-7(11-5-6)9(13)10-2/h4-5,11H,3H2,1-2H3,(H,10,13)
Synonyms:	N-methyl-4-propionyl-1H-pyrrole-2-carboxamide
Definition date:	2021-05-01
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	~{N}-methyl-4-propanoyl-1~{H}-pyrrole-2-carboxamide

V9H

V9H
Name:	3N-methyl-5N-(4-oxidanylcyclohexyl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
Formula:	C20 H26 N4 O3
SMILES:	CNC(=O)c1cc(n(n1)[CH](C)c2ccccc2)C(=O)N[CH]3CC[CH](O)CC3
InChi:	InChI=1S/C20H26N4O3/c1-13(14-6-4-3-5-7-14)24-18(12-17(23-24)19(26)21-2)20(27)22-15-8-10-16(25)11-9-15/h3-7,12-13,15-16,25H,8-11H2,1-2H3,(H,21,26)(H,22,27)/t13-,15-,16-/m0/s1
Synonyms:	N5-((1r,4S)-4-hydroxycyclohexyl)-N3-methyl-1-((S)-1-phenylethyl)-1H-pyrazole-3,5-dicarboxamide
Definition date:	2021-05-01
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	~{N}3-methyl-~{N}5-(4-oxidanylcyclohexyl)-1-[(1~{S})-1-phenylethyl]pyrazole-3,5-dicarboxamide

V9K

V9K
Name:	2N-methyl-4N-(4-oxidanylcyclohexyl)-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide
Formula:	C21 H26 N2 O4
SMILES:	CNC(=O)c1oc([CH](C)c2ccccc2)c(c1)C(=O)N[CH]3CC[CH](O)CC3
InChi:	InChI=1S/C21H26N2O4/c1-13(14-6-4-3-5-7-14)19-17(12-18(27-19)21(26)22-2)20(25)23-15-8-10-16(24)11-9-15/h3-7,12-13,15-16,24H,8-11H2,1-2H3,(H,22,26)(H,23,25)/t13-,15-,16-/m0/s1
Synonyms:	N4-hydroxycyclohexyl-N2-methyl-5-phenylethyl-furan-2,4-dicarboxamide
Definition date:	2021-05-01
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	~{N}2-methyl-~{N}4-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethyl]furan-2,4-dicarboxamide

V9N

V9N
Name:	(3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
Formula:	C23 H24 N2 O4
SMILES:	CNC(=O)c1cc(cc2c1OC[C]2(C)c3ccccc3)C(=O)NC4[CH]5COC[CH]45
InChi:	InChI=1S/C23H24N2O4/c1-23(14-6-4-3-5-7-14)12-29-20-15(22(27)24-2)8-13(9-18(20)23)21(26)25-19-16-10-28-11-17(16)19/h3-9,16-17,19H,10-12H2,1-2H3,(H,24,27)(H,25,26)/t16-,17+,19+,23-/m0/s1
Synonyms:	rac-N5-((1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl)-N7,3-dimethyl-3-phenyl-2,3-dihydrobenzofuran-5,7-dicarboxamide
Definition date:	2021-05-02
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	(3~{S})-~{N}7,3-dimethyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2~{H}-1-benzofuran-5,7-dicarboxamide

V9Q

V9Q
Name:	(3S)-3-(1H-indol-4-yl)-N7-methyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
Formula:	C24 H23 N3 O4
SMILES:	CNC(=O)c1cc(cc2[CH](COc12)c3cccc4[nH]ccc34)C(=O)NC5[CH]6COC[CH]56
InChi:	InChI=1S/C24H23N3O4/c1-25-24(29)16-8-12(23(28)27-21-18-9-30-10-19(18)21)7-15-17(11-31-22(15)16)13-3-2-4-20-14(13)5-6-26-20/h2-8,17-19,21,26H,9-11H2,1H3,(H,25,29)(H,27,28)/t17-,18-,19+,21+/m0/s1
Synonyms:	N5-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-3-(1H-indol-4-yl)-N7-methyl-2,3-dihydrobenzofuran-5,7-dicarboxamide
Definition date:	2021-05-02
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	(3~{S})-3-(1~{H}-indol-4-yl)-~{N}7-methyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

VCD

VCD
Name:	4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole
Formula:	C21 H24 N4 O3 S
SMILES:	C5OCC(C)N(c4cc(C1(S(C)(=O)=O)CC1)nc(c2cccc3c2ccn3)n4)C5
InChi:	InChI=1S/C21H24N4O3S/c1-14-13-28-11-10-25(14)19-12-18(21(7-8-21)29(2,26)27)23-20(24-19)16-4-3-5-17-15(16)6-9-22-17/h3-6,9,12,14,22H,7-8,10-11,13H2,1-2H3/t14-/m1/s1
Definition date:	2020-07-27
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole

VE5

VE5
Name:	N5-cyclopropyl-N3-methyl-1-(phenylmethyl)pyrazole-3,5-dicarboxamide
Formula:	C16 H18 N4 O2
SMILES:	CNC(=O)c1cc(n(Cc2ccccc2)n1)C(=O)NC3CC3
InChi:	InChI=1S/C16H18N4O2/c1-17-15(21)13-9-14(16(22)18-12-7-8-12)20(19-13)10-11-5-3-2-4-6-11/h2-6,9,12H,7-8,10H2,1H3,(H,17,21)(H,18,22)
Synonyms:	1-benzyl-N5-cyclopropyl-N3-methyl-1H-pyrazole-3,5-dicarboxamide
Definition date:	2021-05-07
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	~{N}5-cyclopropyl-~{N}3-methyl-1-(phenylmethyl)pyrazole-3,5-dicarboxamide

VXJ

VXJ
Name:	N-(3-chloro-4-fluorophenyl)-3-phenyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
Formula:	C19 H16 Cl F N4 O
SMILES:	c1c(c(cc(c1)NC(=O)N2Cc3c(CC2)nnc3c4ccccc4)Cl)F
InChi:	InChI=1S/C19H16ClFN4O/c20-15-10-13(6-7-16(15)21)22-19(26)25-9-8-17-14(11-25)18(24-23-17)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,22,26)(H,23,24)
Definition date:	2020-09-18
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	N-(3-chloro-4-fluorophenyl)-3-phenyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

S7N

S7N
Name:	(phenylmethyl) ~{N}-[(2~{R})-3-methyl-1-[[(2~{S})-1-[[(3~{S})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate
Formula:	C22 H33 N3 O5 S
SMILES:	CSCC[CH](NC(=O)[CH](C)NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C)C(C)=O
InChi:	InChI=1S/C22H33N3O5S/c1-14(2)19(25-22(29)30-13-17-9-7-6-8-10-17)21(28)23-15(3)20(27)24-18(16(4)26)11-12-31-5/h6-10,14-15,18-19H,11-13H2,1-5H3,(H,23,28)(H,24,27)(H,25,29)/t15-,18-,19+/m0/s1
Synonyms:	Z-VAM-FMK
Definition date:	2020-11-10
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	(phenylmethyl) ~{N}-[(2~{R})-3-methyl-1-[[(2~{S})-1-[[(3~{S})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate

S7Q

S7Q
Name:	(phenylmethyl) ~{N}-[(2~{S})-3-methyl-1-[[(2~{R})-1-[[(3~{R})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate
Formula:	C22 H33 N3 O5 S
SMILES:	CSCC[CH](NC(=O)[CH](C)NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C)C(C)=O
InChi:	InChI=1S/C22H33N3O5S/c1-14(2)19(25-22(29)30-13-17-9-7-6-8-10-17)21(28)23-15(3)20(27)24-18(16(4)26)11-12-31-5/h6-10,14-15,18-19H,11-13H2,1-5H3,(H,23,28)(H,24,27)(H,25,29)/t15-,18-,19+/m1/s1
Synonyms:	zVAM.fmk
Definition date:	2020-11-10
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	(phenylmethyl) ~{N}-[(2~{S})-3-methyl-1-[[(2~{R})-1-[[(3~{R})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate

TEQ

TEQ
Name:	5-[(5S,7R)-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine
Formula:	C21 H19 F N6
SMILES:	Cc1ncccc1[CH]2C[CH](Nc3n2ncc3F)c4cccc5nc(N)ccc45
InChi:	InChI=1S/C21H19FN6/c1-12-13(5-3-9-24-12)19-10-18(27-21-16(22)11-25-28(19)21)14-4-2-6-17-15(14)7-8-20(23)26-17/h2-9,11,18-19,27H,10H2,1H3,(H2,23,26)/t18-,19+/m0/s1
Synonyms:	5-[(5~{S},7~{R})-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine
Definition date:	2020-12-21
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	5-[(5~{S},7~{R})-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine

USE

USE
Name:	Orientin
Formula:	C21 H20 O11
SMILES:	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)c(O)c4
InChi:	InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1
Synonyms:	2-[3,4-bis(oxidanyl)phenyl]-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one
Definition date:	2021-03-12
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	2-[3,4-bis(oxidanyl)phenyl]-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one

UTG

UTG
Name:	N-(2-chlorophenyl)-N'-[(furan-2-yl)methyl]thiourea
Formula:	C12 H11 Cl N2 O S
SMILES:	c1cccc(c1NC(NCc2ccco2)=S)Cl
InChi:	InChI=1S/C12H11ClN2OS/c13-10-5-1-2-6-11(10)15-12(17)14-8-9-4-3-7-16-9/h1-7H,8H2,(H2,14,15,17)
Definition date:	2020-06-01
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	N-(2-chlorophenyl)-N'-[(furan-2-yl)methyl]thiourea

V4W

V4W
Name:	4-deoxy-L-erythro-hex-5-ulosuronic acid
Formula:	C6 H8 O6
SMILES:	O[CH](CC(=O)C(O)=O)[CH](O)C=O
InChi:	InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5+/m0/s1
Synonyms:	(4S,5S)-4,5-bis(oxidanyl)-2,6-bis(oxidanylidene)hexanoic acid
Definition date:	2021-04-13
Last modified:	2021-07-23
Release date:	2021-07-28
Identifier:	(4~{S},5~{S})-4,5-bis(oxidanyl)-2,6-bis(oxidanylidene)hexanoic acid

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

YWJ

YWJ
Name:	4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide
Formula:	C25 H34 N4 O5
SMILES:	COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCNC1=O)C(C)=O
InChi:	InChI=1S/C25H34N4O5/c1-14(2)11-20(24(32)28-19(15(3)30)12-16-7-6-10-26-23(16)31)29-25(33)21-13-17-18(27-21)8-5-9-22(17)34-4/h5,8-9,13-14,16,19-20,27H,6-7,10-12H2,1-4H3,(H,26,31)(H,28,32)(H,29,33)/t16-,19-,20-/m0/s1
Definition date:	2021-04-01
Last modified:	2021-07-16
Release date:	2021-07-21
Identifier:	4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide

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222926

數據於2024-07-24公開中

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