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R8Y
R8Y
Name:N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine
Formula:C10 H13 N O3 S
SMILES:C(CCN(C(c1sccc1)=O)CC)(O)=O
InChi:InChI=1S/C10H13NO3S/c1-2-11(6-5-9(12)13)10(14)8-4-3-7-15-8/h3-4,7H,2,5-6H2,1H3,(H,12,13)
Definition date:2020-02-10
Last modified:2020-05-29
Release date:2020-06-03
Identifier:N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine
R9J
R9J
Name:2-methyl-N-(4-methylphenyl)-L-alanine
Formula:C11 H15 N O2
SMILES:c1(ccc(cc1)C)NC(C)(C)C(O)=O
InChi:InChI=1S/C11H15NO2/c1-8-4-6-9(7-5-8)12-11(2,3)10(13)14/h4-7,12H,1-3H3,(H,13,14)
Definition date:2020-02-10
Last modified:2020-05-29
Release date:2020-06-03
Identifier:2-methyl-N-(4-methylphenyl)-L-alanine
R9M
R9M
Name:3-(1,3-thiazol-2-yl)propanoic acid
Formula:C6 H7 N O2 S
SMILES:C(C(O)=O)Cc1nccs1
InChi:InChI=1S/C6H7NO2S/c8-6(9)2-1-5-7-3-4-10-5/h3-4H,1-2H2,(H,8,9)
Definition date:2020-02-10
Last modified:2020-05-29
Release date:2020-06-03
Identifier:3-(1,3-thiazol-2-yl)propanoic acid
RDJ
RDJ
Name:N-ethyl-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
Formula:C9 H15 N3 O2 S
SMILES:c1(SCC(=O)NCC)nnc(o1)C(C)C
InChi:InChI=1S/C9H15N3O2S/c1-4-10-7(13)5-15-9-12-11-8(14-9)6(2)3/h6H,4-5H2,1-3H3,(H,10,13)
Definition date:2020-02-10
Last modified:2020-05-29
Release date:2020-06-03
Identifier:N-ethyl-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
RDV
RDV
Name:3-cyclopentyl-1-(piperazin-1-yl)propan-1-one
Formula:C12 H22 N2 O
SMILES:C2C(CCC(=O)N1CCNCC1)CCC2
InChi:InChI=1S/C12H22N2O/c15-12(14-9-7-13-8-10-14)6-5-11-3-1-2-4-11/h11,13H,1-10H2
Definition date:2020-02-10
Last modified:2020-05-29
Release date:2020-06-03
Identifier:3-cyclopentyl-1-(piperazin-1-yl)propan-1-one
RDY
RDY
Name:N-[(benzyloxy)carbonyl]-N-methyl-L-alanine
Formula:C12 H15 N O4
SMILES:O(Cc1ccccc1)C(=O)N(C(C(O)=O)C)C
InChi:InChI=1S/C12H15NO4/c1-9(11(14)15)13(2)12(16)17-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,15)/t9-/m0/s1
Definition date:2020-02-10
Last modified:2020-05-29
Release date:2020-06-03
Identifier:N-[(benzyloxy)carbonyl]-N-methyl-L-alanine
RQD
RQD
Name:methyl 4-fluoro-L-phenylalaninate
Formula:C10 H12 F N O2
SMILES:c1(ccc(F)cc1)CC(N)C(OC)=O
InChi:InChI=1S/C10H12FNO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3/t9-/m0/s1
Definition date:2020-02-20
Last modified:2020-05-29
Release date:2020-06-03
Identifier:methyl 4-fluoro-L-phenylalaninate
GOL
GOL
Name:GLYCEROL
Formula:C3 H8 O3
SMILES:OCC(O)CO
InChi:InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
Synonyms:GLYCERIN
Definition date:1999-07-08
Last modified:2020-05-28
Identifier:propane-1,2,3-triol
HBB
HBB
Name:N-{(2R)-2-HYDROXY-2-[(8S,11S)-8-ISOPROPYL-6,9-DIOXO-2-OXA-7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-TRIEN-11-YL]ETHYL}-N-ISOPENTYLBENZENESULFONAMIDE
Formula:C30 H43 N3 O6 S
SMILES:O=S(=O)(c1ccccc1)N(CCC(C)C)CC(O)C3NC(=O)C(NC(=O)CCCOc2ccc(cc2)C3)C(C)C
InChi:InChI=1S/C30H43N3O6S/c1-21(2)16-17-33(40(37,38)25-9-6-5-7-10-25)20-27(34)26-19-23-12-14-24(15-13-23)39-18-8-11-28(35)32-29(22(3)4)30(36)31-26/h5-7,9-10,12-15,21-22,26-27,29,34H,8,11,16-20H2,1-4H3,(H,31,36)(H,32,35)/t26-,27+,29-/m0/s1
Synonyms:N-[2-HYDROXY-2-(8-ISOPROPYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14-TRIEN-11-YL)-ETHYL]-N-(3-METHYL-BUTYL)-BENZENESULFONAMIDE
Definition date:2005-03-07
Last modified:2020-05-27
Identifier:N-{(2R)-2-hydroxy-2-[(8S,11S)-8-(1-methylethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]ethyl}-N-(3-methylbutyl)benzenesulfonamide
HKS
HKS
Name:3-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-L-tyrosine
Formula:C12 H16 N2 O6 S
SMILES:C(O)(C(N)Cc1cc(SCC(N)C(O)=O)c(c(c1)O)O)=O
InChi:InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7+/m0/s1
Synonyms:5-cysteinyl-3,4-dihydroxyphenylalanine
Definition date:2018-07-10
Last modified:2020-05-27
Release date:2019-05-22
Identifier:3-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-L-tyrosine
CE2
CE2
Name:3-(5-TERT-BUTYL-3-OXIDOISOXAZOL-4-YL)-L-ALANINATE
Formula:C10 H15 N2 O4
SMILES:[O-]c1noc(c1CC(C([O-])=O)[NH3+])C(C)(C)C
InChi:InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/p-1/t6-/m0/s1
Synonyms:(S)-ATPA
Definition date:2003-01-24
Last modified:2020-05-27
Identifier:(2S)-2-ammonio-3-(5-tert-butyl-3-oxidoisoxazol-4-yl)propanoate
GSN
GSN
Name:2-AMINO-5-[1-(CARBOXYLATOMETHYLCARBAMOYL)-2-NITROSOSULFANYL-ETHYL]AMINO-5-OXO-PENTANOATE
Formula:C10 H14 N4 O7 S
SMILES:O=C(NC(C(=O)NCC([O-])=O)CSN=O)CCC(C([O-])=O)N
InChi:InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/p-2/t5-,6-/m0/s1
Synonyms:S-NITROSOGLUTATHIONE
Definition date:2005-06-28
Last modified:2020-05-27
Identifier:(2S)-2-amino-5-({(1R)-2-[(carboxylatomethyl)amino]-1-[(nitrososulfanyl)methyl]-2-oxoethyl}amino)-5-oxopentanoate
FR4
FR4
Name:1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
Formula:C25 H27 N5 O3
SMILES:O=C(N)c1ncn(c1)C(CO)CCn3c2cc(ccc2cc3)NC(=O)CCc4ccccc4
InChi:InChI=1S/C25H27N5O3/c26-25(33)22-15-30(17-27-22)21(16-31)11-13-29-12-10-19-7-8-20(14-23(19)29)28-24(32)9-6-18-4-2-1-3-5-18/h1-5,7-8,10,12,14-15,17,21,31H,6,9,11,13,16H2,(H2,26,33)(H,28,32)/t21-/m1/s1
Synonyms:1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPYL)AMINO]-1H-INDOL-1-YL}-1H-IMIDAZOLE-4-CARBOXAMIDE
Definition date:2003-10-05
Last modified:2020-05-27
Identifier:1-[(1R)-1-(hydroxymethyl)-3-{6-[(3-phenylpropanoyl)amino]-1H-indol-1-yl}propyl]-1H-imidazole-4-carboxamide
B3J
B3J
Name:(1S,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:C31 H48 N4 O10 S
SMILES:C(CC1CCNC1=O)(C(O)S(=O)(O)=O)NC(C(CC(C)C)NC(=O)OC3(Cc2ccccc2)CCN(CC3)C(OC(C)(C)C)=O)=O
InChi:InChI=1S/C31H48N4O10S/c1-20(2)17-23(26(37)33-24(27(38)46(41,42)43)18-22-11-14-32-25(22)36)34-28(39)44-31(19-21-9-7-6-8-10-21)12-15-35(16-13-31)29(40)45-30(3,4)5/h6-10,20,22-24,27,38H,11-19H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)(H,41,42,43)/t22-,23-,24-,27-/m0/s1
Definition date:2017-07-31
Last modified:2020-05-27
Release date:2018-04-04
Identifier:(1S,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
NCG
NCG
Name:[(R)-4-((1,3-DIOXOLANE-2-OXY)-4-(S)-YL)-4-HYDROXY]-(R)-10-(2-METHYLAMINO-5-METHYL-2,6-DIDEOXYGALACTOPYRANOSYL-OXY)-(R)-11-(2-HYDROXY-5-METHYL-7-METHOXY-1-NAPHTHOYL-OXY)-(R)-12-S-GLUTATHIONYL-4,10,11,12-TETRAHYDROINDACENE
Formula:C45 H52 N4 O18 S
SMILES:O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC7c3cc1c(C=CC1(O)C2OC(=O)OC2)cc3C(OC4OC(C(O)C(O)C4NC)C)C7OC(=O)c6c5cc(OC)cc(c5ccc6O)C
InChi:InChI=1S/C45H52N4O18S/c1-18-11-21(62-4)13-23-22(18)5-7-29(50)33(23)42(59)66-38-37(67-43-34(47-3)36(55)35(54)19(2)64-43)24-12-20-9-10-45(61,30-16-63-44(60)65-30)26(20)14-25(24)39(38)68-17-28(40(56)48-15-32(52)53)49-31(51)8-6-27(46)41(57)58/h5,7,9-14,19,27-28,30,34-39,43,47,50,54-55,61H,6,8,15-17,46H2,1-4H3,(H,48,56)(H,49,51)(H,52,53)(H,57,58)/t19-,27-,28+,30-,34-,35+,36-,37-,38+,39+,43-,45-/m1/s1
Synonyms:NCSI-GLU
Definition date:2002-09-26
Last modified:2020-05-27
Identifier:D-gamma-glutamyl-S-{(1S,2S,3R,7R)-3-{[2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranosyl]oxy}-7-hydroxy-2-{[(2-hydroxy-7-methoxy-5-methylnaphthalen-1-yl)carbonyl]oxy}-7-[(4R)-2-oxo-1,3-dioxolan-4-yl]-1,2,3,7-tetrahydro-s-indacen-1-yl}-L-cysteinylglycine
M77
M77
Name:5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE
Formula:C14 H17 N3 O2 S
SMILES:O=S(=O)(c2c1ccncc1ccc2)N3CCCNCC3
InChi:InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
Synonyms:Fasudil
Definition date:2003-08-26
Last modified:2020-05-27
Identifier:5-(1,4-diazepan-1-ylsulfonyl)isoquinoline
NJV
NJV
Name:5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide
Formula:C24 H24 F N7 O
SMILES:c3(cc(c(n2cc(C1CC1)nc2)cc3C(Nc4nc(ccc4)c5n(cnn5)C(C)C)=O)C)F
InChi:InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)
Synonyms:Selonsertib
Definition date:2019-05-15
Last modified:2020-05-27
Release date:2019-11-27
Identifier:5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide
NLT
NLT
Name:N-DODECANOYL-L-TYROSINE
Formula:C21 H33 N O4
SMILES:O=C(O)C(NC(=O)CCCCCCCCCCC)Cc1ccc(O)cc1
InChi:InChI=1S/C21H33NO4/c1-2-3-4-5-6-7-8-9-10-11-20(24)22-19(21(25)26)16-17-12-14-18(23)15-13-17/h12-15,19,23H,2-11,16H2,1H3,(H,22,24)(H,25,26)/t19-/m0/s1
Synonyms:(S)-N-(DODECANOYL)-2-AMINO-3-(4-HYDROXYPHENYL)-PROPANOIC ACID
Definition date:2005-01-12
Last modified:2020-05-27
Identifier:N-dodecanoyl-L-tyrosine
OSC
OSC
Name:(2R,3AS,6R,7AS)-N-(2-{1-[AMINO(IMINO)METHYL]-2,5-DIHYDRO-1H-PYRROL-3-YL}ETHYL)-6-HYDROXY-1-{N-[(2S)-2-HYDROXY-3-PHENYLPROPANOYL]PHENYLALANYL}OCTAHYDRO-1H-INDOLE-2-CARBOXAMIDE
Formula:C34 H44 N6 O5
SMILES:O=C(NC(C(=O)N1C3CC(O)CCC3CC1C(=O)NCCC2=CCN(C(=[N@H])N)C2)Cc4ccccc4)C(O)Cc5ccccc5
InChi:InChI=1S/C34H44N6O5/c35-34(36)39-16-14-24(21-39)13-15-37-31(43)29-19-25-11-12-26(41)20-28(25)40(29)33(45)27(17-22-7-3-1-4-8-22)38-32(44)30(42)18-23-9-5-2-6-10-23/h1-10,14,25-30,41-42H,11-13,15-21H2,(H3,35,36)(H,37,43)(H,38,44)/t25-,26+,27+,28-,29-,30+/m0/s1
Synonyms:OSCILLARIN
Definition date:2004-01-14
Last modified:2020-05-27
Identifier:(2S,3aS,6R,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-6-hydroxy-1-[(2R)-2-{[(2R)-2-hydroxy-3-phenylpropanoyl]amino}-3-phenylpropanoyl]octahydro-1H-indole-2-carboxamide (non-preferred name)
PEK
PEK
Name:(1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE
Formula:C43 H78 N O8 P
SMILES:O=C(OCC(OC(=O)CCCC=C/CC=C/CC=C/CC=C/CCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCCCCC
InChi:InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41H,3-10,12,14-16,18,20-21,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,24-22-,30-28-/t41-/m1/s1
Synonyms:PHOSPHATIDYLETHANOLAMINE
Definition date:2003-12-02
Last modified:2020-05-27
Identifier:(1R)-2-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PGV
PGV
Name:(1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE
Formula:C40 H77 O10 P
SMILES:O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCC=C/CCCCCC
InChi:InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37-38,41-42H,3-12,14,16-36H2,1-2H3,(H,45,46)/b15-13-/t37-,38+/m0/s1
Synonyms:PHOSPHATIDYLGLYCEROL
Definition date:2003-12-02
Last modified:2020-05-27
Identifier:(1R)-2-{[(R)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (11Z)-octadec-11-enoate
PIF
PIF
Name:(2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate
Formula:C25 H48 O16 P2
SMILES:O=C(OCC(OC(=O)CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O)CCCCCCC
InChi:InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)24(21(29)23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/t17-,20-,21+,22-,23-,24+,25+/m1/s1
Synonyms:L-ALPHA-D-MYOPHOSPHATIDYLINOSITOL 4-PHOSPHATE
Definition date:2010-05-11
Last modified:2020-05-27
Identifier:(2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate
Q3G
Q3G
Name:O-[(R)-[(2S)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl]-D-serine
Formula:C40 H78 N O10 P
SMILES:C(CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(O)=O)N)OC(=O)CCCCCCCCCCCCCCC
InChi:InChI=1S/C40H78NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h36-37H,3-35,41H2,1-2H3,(H,44,45)(H,46,47)/t36-,37+/m0/s1
Definition date:2019-09-12
Last modified:2020-05-27
Release date:2019-10-23
Identifier:O-[(R)-[(2S)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl]-D-serine
POG
POG
Name:(20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAHENICOSANE-1,20-DIOL
Formula:C21 H44 O8
SMILES:O(CC(O)C)C(COC(C)COC(C)COC(C)COC(C)COC(C)CO)C
InChi:InChI=1S/C21H44O8/c1-15(23)9-24-17(3)11-26-19(5)13-28-21(7)14-29-20(6)12-27-18(4)10-25-16(2)8-22/h15-23H,8-14H2,1-7H3/t15-,16?,17?,18?,19?,20?,21?/m1/s1
Synonyms:POLYPROPYLENE GLYCOL
Definition date:2004-09-01
Last modified:2020-05-27
Identifier:(20R)-2,5,8,11,14,17-hexamethyl-3,6,9,12,15,18-hexaoxahenicosane-1,20-diol
R6C
R6C
Name:(2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9H-PURIN-2-YL]AMINO}BUTAN-1-OL
Formula:C19 H25 N5 O2
SMILES:n2c1c(ncn1C(C)C)c(nc2NC(CC)CO)OCc3ccccc3
InChi:InChI=1S/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/t15-/m1/s1
Synonyms:O6-(R)-ROSCOVITINE
Definition date:2005-01-07
Last modified:2020-05-27
Identifier:(2R)-2-{[6-(benzyloxy)-9-(1-methylethyl)-9H-purin-2-yl]amino}butan-1-ol

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數據於2024-07-10公開中

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