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1QL

1QL
Name:	(2R)-5-[(carbamoyloxy)methyl]-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C16 H19 N3 O7 S2
SMILES:	O=CC(OC)(NC(=O)Cc1sccc1)C2SCC(=C(N2)C(=O)O)COC(=O)N
InChi:	InChI=1S/C16H19N3O7S2/c1-25-16(8-20,19-11(21)5-10-3-2-4-27-10)14-18-12(13(22)23)9(7-28-14)6-26-15(17)24/h2-4,8,14,18H,5-7H2,1H3,(H2,17,24)(H,19,21)(H,22,23)/t14-,16+/m1/s1
Synonyms:	Cefoxitin, bound form
Definition date:	2013-04-26
Last modified:	2024-09-27
Release date:	2018-09-12
Identifier:	(2R)-5-[(carbamoyloxy)methyl]-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

O5I

O5I
Name:	2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C20 H27 Cl2 N3 O2
SMILES:	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCC2)Nc3ccc(Cl)cc3
InChi:	InChI=1S/C20H27Cl2N3O2/c21-13-18(26)23-14-15-7-11-25(12-8-15)19(27)20(9-1-2-10-20)24-17-5-3-16(22)4-6-17/h3-6,15,24H,1-2,7-14H2,(H,23,26)
Definition date:	2022-08-30
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide

O5S

O5S
Name:	2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
Formula:	C31 H35 Cl N4 O4
SMILES:	CCC(N6CC(NC(=O)Cn1c5c(c(c1C2CC2)C(N4CCc3c(OC)cccc3C4)=O)cc(Cl)cc5C)C6)=O
InChi:	InChI=1S/C31H35ClN4O4/c1-4-27(38)35-15-22(16-35)33-26(37)17-36-29-18(2)12-21(32)13-24(29)28(30(36)19-8-9-19)31(39)34-11-10-23-20(14-34)6-5-7-25(23)40-3/h5-7,12-13,19,22H,4,8-11,14-17H2,1-3H3,(H,33,37)
Definition date:	2019-06-12
Last modified:	2024-09-27
Release date:	2019-08-28
Identifier:	2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide

1QX

1QX
Name:	dodecyl hydrogen (S)-(3-azidopropyl)phosphonate
Formula:	C15 H32 N3 O3 P
SMILES:	[N-]=[N+]=NCCCP(=O)(OCCCCCCCCCCCC)O
InChi:	InChI=1S/C15H32N3O3P/c1-2-3-4-5-6-7-8-9-10-11-14-21-22(19,20)15-12-13-17-18-16/h2-15H2,1H3,(H,19,20)
Definition date:	2013-05-01
Last modified:	2024-09-27
Release date:	2013-09-18
Identifier:	dodecyl hydrogen (S)-(3-azidopropyl)phosphonate

1QY

1QY
Name:	tetradecyl hydrogen (R)-(3-azidopropyl)phosphonate
Formula:	C17 H36 N3 O3 P
SMILES:	[N-]=[N+]=NCCCP(=O)(OCCCCCCCCCCCCCC)O
InChi:	InChI=1S/C17H36N3O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-24(21,22)17-14-15-19-20-18/h2-17H2,1H3,(H,21,22)
Definition date:	2013-05-01
Last modified:	2024-09-27
Release date:	2013-09-18
Identifier:	tetradecyl hydrogen (R)-(3-azidopropyl)phosphonate

O5V

O5V
Name:	2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide
Formula:	C25 H26 Br N3 O4
SMILES:	CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2C(N4CC=C(c3ccccc3)C4)=O
InChi:	InChI=1S/C25H26BrN3O4/c1-2-24(31)29-14-20(15-29)27-23(30)16-33-22-9-8-19(26)12-21(22)25(32)28-11-10-18(13-28)17-6-4-3-5-7-17/h3-10,12,20H,2,11,13-16H2,1H3,(H,27,30)
Definition date:	2019-06-12
Last modified:	2024-09-27
Release date:	2019-08-28
Identifier:	2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide

1R1

1R1
Name:	hexadecyl hydrogen (R)-(3-azidopropyl)phosphonate
Formula:	C19 H40 N3 O3 P
SMILES:	[N-]=[N+]=NCCCP(=O)(OCCCCCCCCCCCCCCCC)O
InChi:	InChI=1S/C19H40N3O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-26(23,24)19-16-17-21-22-20/h2-19H2,1H3,(H,23,24)
Definition date:	2013-05-02
Last modified:	2024-09-27
Release date:	2013-09-18
Identifier:	hexadecyl hydrogen (R)-(3-azidopropyl)phosphonate

O5Y

O5Y
Name:	2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
Formula:	C27 H29 Br N4 O4
SMILES:	CCC(N5CC(NC(=O)Cn3cc(C(=O)N1Cc2c(CC1)c(ccc2)OC)c4cc(Br)ccc34)C5)=O
InChi:	InChI=1S/C27H29BrN4O4/c1-3-26(34)32-13-19(14-32)29-25(33)16-31-15-22(21-11-18(28)7-8-23(21)31)27(35)30-10-9-20-17(12-30)5-4-6-24(20)36-2/h4-8,11,15,19H,3,9-10,12-14,16H2,1-2H3,(H,29,33)
Definition date:	2019-06-12
Last modified:	2024-09-27
Release date:	2019-08-28
Identifier:	2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide

1R3

1R3
Name:	N-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Formula:	C21 H45 N2 O9 P S
SMILES:	O=C(NCCCS(O)(O)CCCCCCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
InChi:	InChI=1S/C21H45N2O9PS/c1-4-5-6-7-8-9-10-15-34(30,31)16-11-13-22-18(24)12-14-23-20(26)19(25)21(2,3)17-32-33(27,28)29/h19,25,30-31H,4-17H2,1-3H3,(H,22,24)(H,23,26)(H2,27,28,29)/t19-/m0/s1
Definition date:	2013-05-02
Last modified:	2024-09-27
Release date:	2013-12-25
Identifier:	N-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

O65

O65
Name:	3,5-bis(hydroxymethyl)-4-methyl-benzaldehyde
Formula:	C10 H12 O4
SMILES:	Cc1c(CO)cc(cc1CO)C(O)=O
InChi:	InChI=1S/C10H12O4/c1-6-8(4-11)2-7(10(13)14)3-9(6)5-12/h2-3,11-12H,4-5H2,1H3,(H,13,14)
Definition date:	2020-02-10
Last modified:	2024-09-27
Release date:	2021-02-17
Identifier:	3,5-bis(hydroxymethyl)-4-methyl-benzoic acid

O67

O67
Name:	N-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide
Formula:	C19 H21 Br N4 O5
SMILES:	CCC(=O)N1CC(C1)NC(COc2ccc(Br)cc2NC(=O)c3cc(C)no3)=O
InChi:	InChI=1S/C19H21BrN4O5/c1-3-18(26)24-8-13(9-24)21-17(25)10-28-15-5-4-12(20)7-14(15)22-19(27)16-6-11(2)23-29-16/h4-7,13H,3,8-10H2,1-2H3,(H,21,25)(H,22,27)
Definition date:	2019-06-12
Last modified:	2024-09-27
Release date:	2019-08-28
Identifier:	N-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide

O6C

O6C
Name:	1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide
Formula:	C22 H34 Cl N3 O3 S2
SMILES:	CN(C)CCSSCCNC(=O)C1CCN(CC1)C(=O)C(C)(C)Oc2ccc(Cl)cc2
InChi:	InChI=1S/C22H34ClN3O3S2/c1-22(2,29-19-7-5-18(23)6-8-19)21(28)26-12-9-17(10-13-26)20(27)24-11-15-30-31-16-14-25(3)4/h5-8,17H,9-16H2,1-4H3,(H,24,27)
Definition date:	2022-08-30
Last modified:	2024-09-27
Release date:	2023-04-26
Identifier:	1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide

O6E

O6E
Name:	3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
Formula:	C33 H38 N4 O6
SMILES:	CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:	InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,13-15,19-20,35H,2,7,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1
Definition date:	2020-02-13
Last modified:	2024-09-27
Release date:	2020-05-06
Identifier:	3-[2-[(~{Z})-[5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid

O6H

O6H
Name:	2,4,6-trimethyl-L-phenylalanine
Formula:	C12 H17 N O2
SMILES:	Cc1cc(C)c(C[CH](N)C(O)=O)c(C)c1
InChi:	InChI=1S/C12H17NO2/c1-7-4-8(2)10(9(3)5-7)6-11(13)12(14)15/h4-5,11H,6,13H2,1-3H3,(H,14,15)/t11-/m0/s1
Synonyms:	(2~{S})-2-azanyl-3-(2,4,6-trimethylphenyl)propanal
Definition date:	2020-02-13
Last modified:	2024-09-27
Release date:	2021-01-27
Identifier:	(2~{S})-2-azanyl-3-(2,4,6-trimethylphenyl)propanoic acid

O6K

O6K
Name:	~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
Formula:	C31 H41 N5 O7
SMILES:	CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NCc4ccccc4)C1=O
InChi:	InChI=1S/C31H41N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-25,37H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t21-,23-,24-,25+/m0/s1
Synonyms:	(S,S,S)-13b
Definition date:	2020-02-17
Last modified:	2024-09-27
Release date:	2020-03-04
Identifier:	~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate

O6L

O6L
Name:	2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C20 H26 Cl2 N2 O3
SMILES:	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCC2)Oc3ccc(Cl)cc3
InChi:	InChI=1S/C20H26Cl2N2O3/c21-13-18(25)23-14-15-7-11-24(12-8-15)19(26)20(9-1-2-10-20)27-17-5-3-16(22)4-6-17/h3-6,15H,1-2,7-14H2,(H,23,25)
Definition date:	2022-08-30
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide

1S6

1S6
Name:	(2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carb oxylic acid
Formula:	C19 H21 N3 O5 S
SMILES:	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2)C
InChi:	InChI=1S/C19H21N3O5S/c1-10-13(14(22-27-10)11-7-5-4-6-8-11)16(24)20-12(9-23)17-21-15(18(25)26)19(2,3)28-17/h4-9,12,15,17,21H,1-3H3,(H,20,24)(H,25,26)/t12-,15+,17-/m1/s1
Synonyms:	Oxacillin, bound form
Definition date:	2013-05-15
Last modified:	2024-09-27
Release date:	2013-10-09
Identifier:	(2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid

O7D

O7D
Name:	4-methoxy-N-methyl-L-tryptophan
Formula:	C13 H16 N2 O3
SMILES:	CNC(Cc1cnc2cccc(c12)OC)C(=O)O
InChi:	InChI=1S/C13H16N2O3/c1-14-10(13(16)17)6-8-7-15-9-4-3-5-11(18-2)12(8)9/h3-5,7,10,14-15H,6H2,1-2H3,(H,16,17)/t10-/m0/s1
Definition date:	2019-06-17
Last modified:	2024-09-27
Release date:	2020-05-13
Identifier:	4-methoxy-N-methyl-L-tryptophan

O7K

O7K
Name:	pyrazinoquinolinone
Formula:	C25 H23 Cl F2 N4 O3
SMILES:	CCC(=O)N1C[CH]2N(C[CH]1C)c3c(cnc4c(F)c(c(Cl)cc34)c5c(O)cccc5F)N(C)C2=O
InChi:	InChI=1S/C25H23ClF2N4O3/c1-4-19(34)31-11-17-25(35)30(3)16-9-29-23-13(24(16)32(17)10-12(31)2)8-14(26)20(22(23)28)21-15(27)6-5-7-18(21)33/h5-9,12,17,33H,4,10-11H2,1-3H3/t12-,17-/m1/s1
Synonyms:	(2R,4aR)-3-acryloyl-11-chloro-9-fluoro-10-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1',2':4,5]pyrazino[2,3-c]quinolin-5(6H)-one.
Definition date:	2020-02-18
Last modified:	2024-09-27
Release date:	2020-02-26

1T4

1T4
Name:	N-(pyren-1-yl)acetamide
Formula:	C18 H13 N O
SMILES:	O=C(Nc4ccc2ccc1cccc3c1c2c4cc3)C
InChi:	InChI=1S/C18H13NO/c1-11(20)19-16-10-8-14-6-5-12-3-2-4-13-7-9-15(16)18(14)17(12)13/h2-10H,1H3,(H,19,20)
Definition date:	2013-05-25
Last modified:	2024-09-27
Release date:	2014-05-21
Identifier:	N-(pyren-1-yl)acetamide

1TQ

1TQ
Name:	6-(FORMYLAMINO)-7-HYDROXY-L-TRYPTOPHAN
Formula:	C12 H13 N3 O4
SMILES:	O=C(O)C(N)Cc2c1ccc(c(O)c1nc2)NC=O
InChi:	InChI=1S/C12H13N3O4/c13-8(12(18)19)3-6-4-14-10-7(6)1-2-9(11(10)17)15-5-16/h1-2,4-5,8,14,17H,3,13H2,(H,15,16)(H,18,19)/t8-/m0/s1
Definition date:	2006-08-22
Last modified:	2024-09-27
Identifier:	6-(formylamino)-7-hydroxy-L-tryptophan

1TY

1TY
Name:	3-{(3E)-4-HYDROXY-6-OXO-3-[(2-PHENYLETHYL)IMINO]CYCLOHEXA-1,4-DIEN-1-YL}ALANINE
Formula:	C17 H18 N2 O4
SMILES:	O=C2C=C(O)/C(=N/CCc1ccccc1)C=C2CC(C(=O)O)N
InChi:	InChI=1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,13,21H,6-8,18H2,(H,22,23)/b19-14+/t13-/m0/s1
Definition date:	2005-07-07
Last modified:	2024-09-27
Identifier:	3-{(3E)-4-hydroxy-6-oxo-3-[(2-phenylethyl)imino]cyclohexa-1,4-dien-1-yl}-L-alanine

1U8

1U8
Name:	(3S)-3-amino-5-[(2,6-dimethylbenzoyl)oxy]-4-oxopentanoic acid
Formula:	C14 H17 N O5
SMILES:	O=C(O)CC(N)C(=O)COC(=O)c1c(cccc1C)C
InChi:	InChI=1S/C14H17NO5/c1-8-4-3-5-9(2)13(8)14(19)20-7-11(16)10(15)6-12(17)18/h3-5,10H,6-7,15H2,1-2H3,(H,17,18)/t10-/m0/s1
Definition date:	2013-03-28
Last modified:	2024-09-27
Release date:	2013-06-12
Identifier:	(3S)-3-amino-5-[(2,6-dimethylbenzoyl)oxy]-4-oxopentanoic acid

O95

O95
Name:	{(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone
Formula:	C17 H17 F3 N4 O3 S
SMILES:	FC(F)(F)c1cc2nc(sc2c(c1C)NO)C4=NC(C(=O)N3CCCC3)CO4
InChi:	InChI=1S/C17H17F3N4O3S/c1-8-9(17(18,19)20)6-10-13(12(8)23-26)28-15(22-10)14-21-11(7-27-14)16(25)24-4-2-3-5-24/h6,11,23,26H,2-5,7H2,1H3/t11-/m0/s1
Definition date:	2014-04-04
Last modified:	2024-09-27
Release date:	2015-10-28
Identifier:	{(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone

O9E

O9E
Name:	~{N}-[(1-ethyl-1,2,3-triazol-4-yl)methyl]-~{N},5-dimethyl-4-[2-[2-methyl-5-[methyl-[(1-propyl-1,2,3-triazol-4-yl)methyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carboxamide
Formula:	C30 H38 N8 O2 S2
SMILES:	CCCn1cc(CN(C)C(=O)c2sc(C)c(c2)C3=C(CCC3)c4cc(sc4C)C(=O)N(C)Cc5cn(CC)nn5)nn1
InChi:	InChI=1S/C30H38N8O2S2/c1-7-12-38-18-22(32-34-38)16-36(6)30(40)28-14-26(20(4)42-28)24-11-9-10-23(24)25-13-27(41-19(25)3)29(39)35(5)15-21-17-37(8-2)33-31-21/h13-14,17-18H,7-12,15-16H2,1-6H3
Definition date:	2020-02-24
Last modified:	2024-09-27
Release date:	2020-05-20
Identifier:	~{N}-[(1-ethyl-1,2,3-triazol-4-yl)methyl]-~{N},5-dimethyl-4-[2-[2-methyl-5-[methyl-[(1-propyl-1,2,3-triazol-4-yl)methyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carboxamide

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數據於2024-11-06公開中

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