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FDW
FDW
Name:3-(2-azanyl-1,3-benzoxazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidine-4,6-diamine
Formula:C15 H16 N8 O
SMILES:CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(N)nc(N)nc14
InChi:InChI=1S/C15H16N8O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H4,16,17,20,21)
Definition date:2018-06-21
Last modified:2019-09-27
Release date:2019-10-02
Identifier:3-(2-azanyl-1,3-benzoxazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidine-4,6-diamine
FE5
FE5
Name:5-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
Formula:C15 H15 N7 O
SMILES:CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(N)ncnc14
InChi:InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)
Definition date:2018-06-21
Last modified:2019-09-27
Release date:2019-10-02
Identifier:5-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
GCE
GCE
Name:(2~{S})-2-(3-azanylpropyl)-5-[2,5-bis(fluoranyl)phenyl]-~{N}-methoxy-~{N}-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
Formula:C20 H22 F2 N4 O2 S
SMILES:CON(C)C(=O)N1N=C(S[C]1(CCCN)c2ccccc2)c3cc(F)ccc3F
InChi:InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m0/s1
Definition date:2018-09-12
Last modified:2019-09-20
Release date:2019-09-25
Identifier:(2~{S})-2-(3-azanylpropyl)-5-[2,5-bis(fluoranyl)phenyl]-~{N}-methoxy-~{N}-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
KUE
KUE
Name:~{N}-[5-(azocan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
Formula:C24 H28 N4 O5 S
SMILES:COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCCCCCC4
InChi:InChI=1S/C24H28N4O5S/c1-33-22-12-11-17(34(31,32)28-13-7-3-2-4-8-14-28)15-21(22)25-23(29)16-20-18-9-5-6-10-19(18)24(30)27-26-20/h5-6,9-12,15H,2-4,7-8,13-14,16H2,1H3,(H,25,29)(H,27,30)
Definition date:2019-06-26
Last modified:2019-09-20
Release date:2019-09-25
Identifier:~{N}-[5-(azocan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
KYZ
KYZ
Name:~{N}-[2-methoxy-5-(methylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
Formula:C18 H18 N4 O5 S
SMILES:CN[S](=O)(=O)c1ccc(OC)c(NC(=O)CC2=NNC(=O)c3ccccc23)c1
InChi:InChI=1S/C18H18N4O5S/c1-19-28(25,26)11-7-8-16(27-2)15(9-11)20-17(23)10-14-12-5-3-4-6-13(12)18(24)22-21-14/h3-9,19H,10H2,1-2H3,(H,20,23)(H,22,24)
Definition date:2019-07-05
Last modified:2019-09-20
Release date:2019-09-25
Identifier:~{N}-[2-methoxy-5-(methylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
KZ8
KZ8
Name:~{N}-[2-methoxy-5-(phenylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
Formula:C23 H20 N4 O5 S
SMILES:COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)Nc4ccccc4
InChi:InChI=1S/C23H20N4O5S/c1-32-21-12-11-16(33(30,31)27-15-7-3-2-4-8-15)13-20(21)24-22(28)14-19-17-9-5-6-10-18(17)23(29)26-25-19/h2-13,27H,14H2,1H3,(H,24,28)(H,26,29)
Definition date:2019-07-06
Last modified:2019-09-20
Release date:2019-09-25
Identifier:~{N}-[2-methoxy-5-(phenylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
KZK
KZK
Name:~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(1~{H}-indol-3-yl)ethanamide
Formula:C23 H27 N3 O4 S
SMILES:COc1ccc(cc1NC(=O)Cc2c[nH]c3ccccc23)[S](=O)(=O)N4CCCCCC4
InChi:InChI=1S/C23H27N3O4S/c1-30-22-11-10-18(31(28,29)26-12-6-2-3-7-13-26)15-21(22)25-23(27)14-17-16-24-20-9-5-4-8-19(17)20/h4-5,8-11,15-16,24H,2-3,6-7,12-14H2,1H3,(H,25,27)
Definition date:2019-07-06
Last modified:2019-09-20
Release date:2019-09-25
Identifier:~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(1~{H}-indol-3-yl)ethanamide
KZN
KZN
Name:~{N}-[5-(3,4-dihydro-1~{H}-isoquinolin-2-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
Formula:C26 H24 N4 O5 S
SMILES:COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCc5ccccc5C4
InChi:InChI=1S/C26H24N4O5S/c1-35-24-11-10-19(36(33,34)30-13-12-17-6-2-3-7-18(17)16-30)14-23(24)27-25(31)15-22-20-8-4-5-9-21(20)26(32)29-28-22/h2-11,14H,12-13,15-16H2,1H3,(H,27,31)(H,29,32)
Definition date:2019-07-08
Last modified:2019-09-20
Release date:2019-09-25
Identifier:~{N}-[5-(3,4-dihydro-1~{H}-isoquinolin-2-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
KZT
KZT
Name:~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-quinolin-4-yl-ethanamide
Formula:C24 H27 N3 O4 S
SMILES:COc1ccc(cc1NC(=O)Cc2ccnc3ccccc23)[S](=O)(=O)N4CCCCCC4
InChi:InChI=1S/C24H27N3O4S/c1-31-23-11-10-19(32(29,30)27-14-6-2-3-7-15-27)17-22(23)26-24(28)16-18-12-13-25-21-9-5-4-8-20(18)21/h4-5,8-13,17H,2-3,6-7,14-16H2,1H3,(H,26,28)
Definition date:2019-07-08
Last modified:2019-09-20
Release date:2019-09-25
Identifier:~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-quinolin-4-yl-ethanamide
L0K
L0K
Name:~{N}-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
Formula:C27 H26 N4 O5 S
SMILES:COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCc5ccccc5CC4
InChi:InChI=1S/C27H26N4O5S/c1-36-25-11-10-20(37(34,35)31-14-12-18-6-2-3-7-19(18)13-15-31)16-24(25)28-26(32)17-23-21-8-4-5-9-22(21)27(33)30-29-23/h2-11,16H,12-15,17H2,1H3,(H,28,32)(H,30,33)
Definition date:2019-07-09
Last modified:2019-09-20
Release date:2019-09-25
Identifier:~{N}-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
L0W
L0W
Name:lipopolysaccharide fragment
Formula:C95 H182 N2 O25 P2
SMILES:CCCCCCCCCCCCCC(=O)O[CH](CCCCCCCCCCC)CC(=O)O[CH]1[CH](NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[CH](OC[CH](CO)O[CH](O[P](O)(O)=O)[CH](COC(=O)C[CH](O)CCCCCCCCCCC)NC(=O)C[CH](O)CCCCCCCCCCC)O[CH](COC)[CH]1O[P](O)(O)=O
InChi:InChI=1S/C95H182N2O25P2/c1-8-14-20-26-32-38-39-45-51-57-63-69-88(104)117-81(67-61-55-49-43-36-30-24-18-12-5)73-90(106)120-93-91(97-86(102)72-80(66-60-54-48-42-35-29-23-17-11-4)116-87(103)68-62-56-50-44-37-31-25-19-13-6)95(119-84(77-113-7)92(93)121-123(107,108)109)115-75-82(74-98)118-94(122-124(110,111)112)83(96-85(101)70-78(99)64-58-52-46-40-33-27-21-15-9-2)76-114-89(105)71-79(100)65-59-53-47-41-34-28-22-16-10-3/h78-84,91-95,98-100H,8-77H2,1-7H3,(H,96,101)(H,97,102)(H2,107,108,109)(H2,110,111,112)/t78-,79-,80-,81-,82+,83-,84-,91-,92-,93-,94-,95-/m1/s1
Definition date:2019-07-11
Last modified:2019-09-20
Release date:2019-09-25
Identifier:[(2~{R},3~{R})-3-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-(methoxymethyl)-5-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]oxy-3-oxidanyl-propan-2-yl]oxy-2-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-3-phosphonooxy-propyl] (3~{R})-3-oxidanyltetradecanoate
N0D
N0D
Name:2,4-dimethylphenol
Formula:C8 H10 O
SMILES:Cc1cc(C)ccc1O
InChi:InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
Definition date:2019-04-26
Last modified:2019-09-20
Release date:2019-09-25
Identifier:2,4-dimethylphenol
JUY
JUY
Name:(2S)-2-[(1,3-benzothiazole-2-carbonyl)amino]-4-{[5-(1,8-naphthyridin-2-yl)pentanoyl]amino}butanoic acid
Formula:C25 H25 N5 O4 S
SMILES:C(C(NCCC(C(=O)O)NC(c2sc1c(cccc1)n2)=O)=O)CCCc3ccc4c(n3)nccc4
InChi:InChI=1S/C25H25N5O4S/c31-21(10-4-1-7-17-12-11-16-6-5-14-27-22(16)28-17)26-15-13-19(25(33)34)29-23(32)24-30-18-8-2-3-9-20(18)35-24/h2-3,5-6,8-9,11-12,14,19H,1,4,7,10,13,15H2,(H,26,31)(H,29,32)(H,33,34)/t19-/m0/s1
Definition date:2018-09-25
Last modified:2019-09-20
Release date:2019-09-25
Identifier:(2S)-2-[(1,3-benzothiazole-2-carbonyl)amino]-4-{[5-(1,8-naphthyridin-2-yl)pentanoyl]amino}butanoic acid
J48
J48
Name:CMBL3a
Formula:C26 H26 N7 O4
SMILES:O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)OCCC=CCCO1)nc5n4)nc3n2
InChi:InChI=1S/C26H25N7O4/c34-25-32-21-11-7-17-5-9-19(28-23(17)30-21)15-27-16-20-10-6-18-8-12-22(31-24(18)29-20)33-26(35)37-14-4-2-1-3-13-36-25/h1-2,5-12,27H,3-4,13-16H2,(H,28,30,32,34)(H,29,31,33,35)/p+1/b2-1+
Definition date:2019-01-22
Last modified:2019-09-20
Release date:2019-09-25
J4H
J4H
Name:CMBL4
Formula:C26 H29 N8 O4
SMILES:O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)OCCCNCCCO1)nc5n4)nc3n2
InChi:InChI=1S/C26H28N8O4/c35-25-33-21-9-5-17-3-7-19(29-23(17)31-21)15-28-16-20-8-4-18-6-10-22(32-24(18)30-20)34-26(36)38-14-2-12-27-11-1-13-37-25/h3-10,27-28H,1-2,11-16H2,(H,29,31,33,35)(H,30,32,34,36)/p+1
Definition date:2019-01-24
Last modified:2019-09-20
Release date:2019-09-25
L8J
L8J
Name:[(5,7-dibromo-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
Formula:C10 H8 Br2 N O4 P
SMILES:c1(cc(Br)c2c(c1)NC(C=C2CP(O)(O)=O)=O)Br
InChi:InChI=1S/C10H8Br2NO4P/c11-6-2-7(12)10-5(4-18(15,16)17)1-9(14)13-8(10)3-6/h1-3H,4H2,(H,13,14)(H2,15,16,17)
Definition date:2019-02-12
Last modified:2019-09-20
Release date:2019-09-25
Identifier:[(5,7-dibromo-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
LH8
LH8
Name:4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide
Formula:C15 H15 B N2 O2
SMILES:NC(=N)c1ccc(cc1)[CH]2Cc3ccccc3B(O)O2
InChi:InChI=1S/C15H15BN2O2/c17-15(18)11-7-5-10(6-8-11)14-9-12-3-1-2-4-13(12)16(19)20-14/h1-8,14,19H,9H2,(H3,17,18)/t14-/m0/s1
Definition date:2019-08-15
Last modified:2019-09-20
Release date:2019-09-25
Identifier:4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide
M7D
M7D
Name:N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C21 H17 F N6 O
SMILES:C(#N)c1cnc(cc1)C(Nc2cc(c(F)cc2)C4(N=C(c3cccn3C4)N)C)=O
InChi:InChI=1S/C21H17FN6O/c1-21(12-28-8-2-3-18(28)19(24)27-21)15-9-14(5-6-16(15)22)26-20(29)17-7-4-13(10-23)11-25-17/h2-9,11H,12H2,1H3,(H2,24,27)(H,26,29)/t21-/m0/s1
Definition date:2019-03-26
Last modified:2019-09-20
Release date:2019-09-25
Identifier:N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
FE8
FE8
Name:(10~{S},14~{R},17~{S})-14-(3-carbamimidamidopropyl)-3-[[2-(hydroxymethyl)phenyl]methyl]-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(21),22,24-triene-17-carboxamide
Formula:C33 H46 N8 O5 S
SMILES:NC(=N)NCCC[CH]1NC(=O)C[CH]2CCCN2C(=O)CN(Cc3ccccc3CO)Cc4ccccc4CSC[CH](NC1=O)C(N)=O
InChi:InChI=1S/C33H46N8O5S/c34-31(45)28-21-47-20-25-10-4-2-8-23(25)17-40(16-22-7-1-3-9-24(22)19-42)18-30(44)41-14-6-11-26(41)15-29(43)38-27(32(46)39-28)12-5-13-37-33(35)36/h1-4,7-10,26-28,42H,5-6,11-21H2,(H2,34,45)(H,38,43)(H,39,46)(H4,35,36,37)/t26-,27+,28+/m0/s1
Definition date:2018-06-25
Last modified:2019-09-20
Release date:2019-09-25
Identifier:(10~{S},14~{R},17~{S})-14-(3-carbamimidamidopropyl)-3-[[2-(hydroxymethyl)phenyl]methyl]-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(21),22,24-triene-17-carboxamide
NR7
NR7
Name:methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
Formula:C29 H30 Cl N5 O4
SMILES:c1c(cc2c(c1)c5cnc(C(CC=CCCC(N2)=O)N4C(CC(c3cccc(Cl)c3)CC4)=O)n5)NC(OC)=O
InChi:InChI=1S/C29H30ClN5O4/c1-39-29(38)32-21-10-11-22-23(16-21)33-26(36)9-4-2-3-8-25(28-31-17-24(22)34-28)35-13-12-19(15-27(35)37)18-6-5-7-20(30)14-18/h2-3,5-7,10-11,14,16-17,19,25H,4,8-9,12-13,15H2,1H3,(H,31,34)(H,32,38)(H,33,36)/b3-2+/t19-,25-/m0/s1
Definition date:2019-05-24
Last modified:2019-09-13
Release date:2019-09-18
Identifier:methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
NRJ
NRJ
Name:methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
Formula:C28 H28 Cl N5 O5
SMILES:c3cc(cc4NC(CCC=CCC(N1C(OC(CC1)c2cccc(Cl)c2)=O)c5nc(c34)cn5)=O)NC(OC)=O
InChi:InChI=1S/C28H28ClN5O5/c1-38-27(36)31-19-10-11-20-21(15-19)32-25(35)9-4-2-3-8-23(26-30-16-22(20)33-26)34-13-12-24(39-28(34)37)17-6-5-7-18(29)14-17/h2-3,5-7,10-11,14-16,23-24H,4,8-9,12-13H2,1H3,(H,30,33)(H,31,36)(H,32,35)/b3-2+/t23-,24+/m0/s1
Definition date:2019-05-24
Last modified:2019-09-13
Release date:2019-09-18
Identifier:methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
FU8
FU8
Name:dicarbonyl[bis(cyanide-kappaC)]-mu-(ethanethiolatato-1kappaS:2kappaS)-mu-(ox omethylidene)diiron(2+)
Formula:C7 H4 Fe2 N2 O3 S2
SMILES:O=C1[Fe](SCCS[Fe]1(C#N)C#[O+])(C#N)C#[O+]
InChi:InChI=1S/C2H4S2.2CN.3CO.2Fe/c3-1-2-4
Definition date:2018-07-27
Last modified:2019-09-13
Release date:2019-09-18
O6M
O6M
Name:3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide
Formula:C17 H12 N4 O2 S
SMILES:c1(cccc(c1)S(Nc2ccc(C)c3c(cnc23)C#N)(=O)=O)C#N
InChi:InChI=1S/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3
Definition date:2019-06-12
Last modified:2019-09-13
Release date:2019-09-18
Identifier:3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide
G4E
G4E
Name:~{N}-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-4~{H}-1,2,4-triazol-3-amine
Formula:C21 H19 N5 O
SMILES:Cc1cccc(Nc2[nH]c(nn2)c3ccc(Oc4ccncc4)cc3)c1C
InChi:InChI=1S/C21H19N5O/c1-14-4-3-5-19(15(14)2)23-21-24-20(25-26-21)16-6-8-17(9-7-16)27-18-10-12-22-13-11-18/h3-13H,1-2H3,(H2,23,24,25,26)
Definition date:2018-08-24
Last modified:2019-09-13
Release date:2019-09-18
Identifier:~{N}-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-4~{H}-1,2,4-triazol-3-amine
GSR
GSR
Name:2'-DEOXY-N2-(R)STYRENE OXIDE GUANOSINE MONOPHOSPHATE
Formula:C18 H22 N5 O8 P
SMILES:O=C2c3ncn(c3N=C(NC(c1ccccc1)CO)N2)C4OC(C(O)C4)COP(=O)(O)O
InChi:InChI=1S/C18H22N5O8P/c24-7-11(10-4-2-1-3-5-10)20-18-21-16-15(17(26)22-18)19-9-23(16)14-6-12(25)13(31-14)8-30-32(27,28)29/h1-5,9,11-14,24-25H,6-8H2,(H2,27,28,29)(H2,20,21,22,26)/t11-,12-,13+,14+/m0/s1
Definition date:1999-07-08
Last modified:2019-09-13
Identifier:2'-deoxy-N-[(1R)-2-hydroxy-1-phenylethyl]guanosine 5'-(dihydrogen phosphate)

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數據於2025-07-09公開中

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