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S4O
S4O
Name:4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carbonyl)-2H-pyran-2-one
Formula:C13 H13 N3 O5
SMILES:OC=1C=C(OC(=O)C=1)C(=O)N1Cc2n(C)nc(O)c2CC1
InChi:InChI=1S/C13H13N3O5/c1-15-9-6-16(3-2-8(9)12(19)14-15)13(20)10-4-7(17)5-11(18)21-10/h4-5,17H,2-3,6H2,1H3,(H,14,19)
Definition date:2022-06-23
Last modified:2022-07-08
Release date:2022-07-13
Identifier:4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carbonyl)-2H-pyran-2-one
S50
S50
Name:1-cyclopentyl-3-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-5-sulfonamide
Formula:C16 H19 N5 O2 S
SMILES:O=S(=O)(Nc1cc2cc[NH]c2nc1)c1cc(C)nn1C1CCCC1
InChi:InChI=1S/C16H19N5O2S/c1-11-8-15(21(19-11)14-4-2-3-5-14)24(22,23)20-13-9-12-6-7-17-16(12)18-10-13/h6-10,14,20H,2-5H2,1H3,(H,17,18)
Definition date:2022-06-23
Last modified:2022-07-08
Release date:2022-07-13
Identifier:1-cyclopentyl-3-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-5-sulfonamide
S5F
S5F
Name:6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one
Formula:C14 H17 Cl N6 O
SMILES:ClC1=CC(=NC(=O)N1)N1CC(Cn2cnnc2)C2(CCC2)C1
InChi:InChI=1S/C14H17ClN6O/c15-11-4-12(19-13(22)18-11)21-6-10(5-20-8-16-17-9-20)14(7-21)2-1-3-14/h4,8-10H,1-3,5-7H2,(H,18,19,22)/t10-/m0/s1
Definition date:2022-06-23
Last modified:2022-07-08
Release date:2022-07-13
Identifier:6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one
S5O
S5O
Name:(1R,5S,6R)-3-(7H-purin-6-yl)-3-azabicyclo[3.2.2]nonane-6-carboxylic acid
Formula:C14 H17 N5 O2
SMILES:O=C(O)C1CC2CCC1CN(C2)c1ncnc2nc[NH]c21
InChi:InChI=1S/C14H17N5O2/c20-14(21)10-3-8-1-2-9(10)5-19(4-8)13-11-12(16-6-15-11)17-7-18-13/h6-10H,1-5H2,(H,20,21)(H,15,16,17,18)/t8-,9-,10-/m1/s1
Definition date:2022-06-23
Last modified:2022-07-08
Release date:2022-07-13
Identifier:(1R,5S,6R)-3-(7H-purin-6-yl)-3-azabicyclo[3.2.2]nonane-6-carboxylic acid
S5U
S5U
Name:4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid
Formula:C12 H14 N4 O3
SMILES:O=C(O)CCCN(C)C(=O)c1ncnc2[NH]ccc12
InChi:InChI=1S/C12H14N4O3/c1-16(6-2-3-9(17)18)12(19)10-8-4-5-13-11(8)15-7-14-10/h4-5,7H,2-3,6H2,1H3,(H,17,18)(H,13,14,15)
Definition date:2022-06-23
Last modified:2022-07-08
Release date:2022-07-13
Identifier:4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid
S63
S63
Name:(3R)-1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
Formula:C15 H16 Cl N3 O3
SMILES:CC1(CCN(C1)C(=O)Cc1c[NH]c2nccc(Cl)c21)C(=O)O
InChi:InChI=1S/C15H16ClN3O3/c1-15(14(21)22)3-5-19(8-15)11(20)6-9-7-18-13-12(9)10(16)2-4-17-13/h2,4,7H,3,5-6,8H2,1H3,(H,17,18)(H,21,22)/t15-/m1/s1
Definition date:2022-06-23
Last modified:2022-07-08
Release date:2022-07-13
Identifier:(3R)-1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
S6C
S6C
Name:[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]acetic acid
Formula:C12 H15 N5 O2
SMILES:O=C(O)CC1CCCN(C1)c1ncnc2nc[NH]c12
InChi:InChI=1S/C12H15N5O2/c18-9(19)4-8-2-1-3-17(5-8)12-10-11(14-6-13-10)15-7-16-12/h6-8H,1-5H2,(H,18,19)(H,13,14,15,16)/t8-/m0/s1
Definition date:2022-06-23
Last modified:2022-07-08
Release date:2022-07-13
Identifier:[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]acetic acid
S6N
S6N
Name:(3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid
Formula:C15 H18 N4 O3
SMILES:O=C(c1ncnc2[NH]ccc21)N1CC(CCC1(C)C)C(=O)O
InChi:InChI=1S/C15H18N4O3/c1-15(2)5-3-9(14(21)22)7-19(15)13(20)11-10-4-6-16-12(10)18-8-17-11/h4,6,8-9H,3,5,7H2,1-2H3,(H,21,22)(H,16,17,18)/t9-/m0/s1
Definition date:2022-06-23
Last modified:2022-07-08
Release date:2022-07-13
Identifier:(3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid
S6U
S6U
Name:2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
Formula:C12 H12 N4 O4
SMILES:O=C1OCCN1CCOC(=O)c1ncnc2[NH]ccc21
InChi:InChI=1S/C12H12N4O4/c17-11(19-5-3-16-4-6-20-12(16)18)9-8-1-2-13-10(8)15-7-14-9/h1-2,7H,3-6H2,(H,13,14,15)
Definition date:2022-06-23
Last modified:2022-07-08
Release date:2022-07-13
Identifier:2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
S7F
S7F
Name:(3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide
Formula:C12 H18 N4 O3 S
SMILES:O=S(=O)(c1cc(C)c(N)nc1)N1CCCC(C1)C(N)=O
InChi:InChI=1S/C12H18N4O3S/c1-8-5-10(6-15-11(8)13)20(18,19)16-4-2-3-9(7-16)12(14)17/h5-6,9H,2-4,7H2,1H3,(H2,13,15)(H2,14,17)/t9-/m0/s1
Definition date:2022-06-23
Last modified:2022-07-08
Release date:2022-07-13
Identifier:(3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide
S7O
S7O
Name:2-[methyl-[(9-oxidanylidene-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl)carbonyl]amino]ethanoic acid
Formula:C10 H11 N4 O4
SMILES:O=C(O)CN(C)C(=O)c1c[n+]2C(=O)NNc2cc1
InChi:InChI=1S/C10H10N4O4/c1-13(5-8(15)16)9(17)6-2-3-7-11-12-10(18)14(7)4-6/h2-4H,5H2,1H3,(H2,12,15,16,18)/p+1
Definition date:2022-06-23
Last modified:2022-07-08
Release date:2022-07-13
Identifier:N-methyl-N-(3-oxo-2,3-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carbonyl)glycine
D9X
D9X
Name:(2S,7R,7aR,13aP,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(2-methylpropyl)piperazin-1-yl]-12-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1,6,15-trioxo-1,2,7,7a-tetrahydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate
Formula:C63 H81 N5 O14
SMILES:CC(C)CN1CCN(CC1)c1cc2OC3C4NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC5(C)Oc6c(C)c(O)c(C4=O)c(C3=Nc2c(OCc2ccc(CN3CCOCC3)cc2)c1)c6C5=O
InChi:InChI=1S/C63H81N5O14/c1-34(2)31-66-20-22-68(23-21-66)44-29-46(78-33-43-17-15-42(16-18-43)32-67-24-27-77-28-25-67)51-47(30-44)81-60-52(64-51)48-49-56(72)40(8)59-50(48)61(74)63(10,82-59)79-26-19-45(76-11)37(5)58(80-41(9)69)39(7)55(71)38(6)54(70)35(3)13-12-14-36(4)62(75)65-53(60)57(49)73/h12-19,26,29-30,34-35,37-39,45,53-55,58,60,70-72H,20-25,27-28,31-33H2,1-11H3,(H,65,75)/b13-12+,26-19+,36-14-/t35-,37+,38+,39+,45-,53-,54-,55+,58+,60?,63-/m0/s1
Definition date:2021-11-29
Last modified:2022-07-08
Release date:2022-07-13
Identifier:(2S,7R,7aR,13aP,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(2-methylpropyl)piperazin-1-yl]-12-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1,6,15-trioxo-1,2,7,7a-tetrahydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate
2IY
2IY
Name:3-(4-chlorophenyl)-5-methylsulfanyl-1~{H}-pyrazole-4-carbonitrile
Formula:C11 H8 Cl N3 S
SMILES:CSc1[nH]nc(c2ccc(Cl)cc2)c1C#N
InChi:InChI=1S/C11H8ClN3S/c1-16-11-9(6-13)10(14-15-11)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
Definition date:2021-06-22
Last modified:2022-07-08
Release date:2022-07-13
Identifier:3-(4-chlorophenyl)-5-methylsulfanyl-1~{H}-pyrazole-4-carbonitrile
4I0
4I0
Name:2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile
Formula:C30 H34 F2 N8 O S
SMILES:CCc1nc2ccc(cn2c1N(C)[CH]3NC(=C(S3)C#N)c4ccc(F)cc4)N5CCN(CC5)CC(=O)N6CC[CH](F)C6
InChi:InChI=1S/C30H34F2N8OS/c1-3-24-29(36(2)30-35-28(25(16-33)42-30)20-4-6-21(31)7-5-20)40-18-23(8-9-26(40)34-24)38-14-12-37(13-15-38)19-27(41)39-11-10-22(32)17-39/h4-9,18,22,30,35H,3,10-15,17,19H2,1-2H3/t22-,30+/m1/s1
Definition date:2021-06-30
Last modified:2022-07-08
Release date:2022-07-13
Identifier:2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile
4IW
4IW
Name:(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name)
Formula:C12 H22 O10 Se2
SMILES:OC1C([Se][Se]C2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O
InChi:InChI=1S/C12H22O10Se2/c13-1-3-5(15)7(17)9(19)11(21-3)23-24-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1
Definition date:2021-07-12
Last modified:2022-07-08
Release date:2022-07-13
Identifier:(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name)
4IZ
4IZ
Name:beta-D-galactopyranosyl 1-seleno-beta-D-galactopyranoside
Formula:C12 H22 O10 Se
SMILES:OC1C(OC(CO)C(O)C1O)[Se]C1OC(CO)C(O)C(O)C1O
InChi:InChI=1S/C12H22O10Se/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1
Definition date:2021-07-12
Last modified:2022-07-08
Release date:2022-07-13
Identifier:beta-D-galactopyranosyl 1-seleno-beta-D-galactopyranoside
4KW
4KW
Name:1-monoenoyl-CoA
Formula:C28 H44 N7 O17 P3 S
SMILES:OC(C(NCCC(NCCSC(C1=CCCCC1)=O)=O)=O)C(C)(C)COP(O)(=O)OP(O)(OCC4OC(n2c3c(nc2)c(N)ncn3)C(C4OP(=O)(O)O)O)=O
InChi:InChI=1S/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h6,14-15,17,20-22,26,37-38H,3-5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
Synonyms:Cyclohex-1-ene-1-carbonyl-CoA
Definition date:2015-04-01
Last modified:2022-07-08
Release date:2022-07-13
Identifier:S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} cyclohex-1-ene-1-carbothioate (non-preferred name)
1JA
1JA
Name:2-ethylpyridine-4-carboximidothioic acid
Formula:C8 H10 N2 S
SMILES:CCc1cc(ccn1)C(S)=N
InChi:InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)
Definition date:2021-06-28
Last modified:2022-07-08
Release date:2022-07-13
Identifier:2-ethylpyridine-4-carboximidothioic acid
I4M
I4M
Name:8-Methyl-2,5,20-trioxa-8,13,17-triazatetracyclo[11.10.2.014,19.021,25]pentacosa-1(24),14(19),15,17,21(25),22-hexaene
Formula:C20 H25 N3 O3
SMILES:CN1CCCCN2c3ccncc3Oc4ccc(OCCOCC1)cc24
InChi:InChI=1S/C20H25N3O3/c1-22-8-2-3-9-23-17-6-7-21-15-20(17)26-19-5-4-16(14-18(19)23)25-13-12-24-11-10-22/h4-7,14-15H,2-3,8-13H2,1H3
Definition date:2022-06-02
Last modified:2022-07-08
Release date:2022-07-13
YQS
YQS
Name:[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl] phosphono hydrogen phosphate
Formula:C10 H17 N2 O13 P3 S
SMILES:CC1=CN([CH]2C[CH](O)[CH](CO[P](S)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
InChi:InChI=1S/C10H17N2O13P3S/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(23-8)4-22-28(21,29)25-27(19,20)24-26(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,29)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+,28-/m0/s1
Definition date:2021-03-23
Last modified:2022-07-01
Release date:2022-07-06
Identifier:[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl] phosphono hydrogen phosphate
XZG
XZG
Name:(5R)-1-ethyl-5-(4-methylphenyl)-7-({1-[(4-nitrophenyl)methyl]piperidin-4-yl}methyl)-5,7,8,9-tetrahydro-1H-pyrrolo[3',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
Formula:C31 H34 N6 O5
SMILES:C1CN(CCC1CN5CC4=C(C(c2ccc(cc2)C)C3=C(N(CC)C(NC3=O)=O)N4)C5=O)Cc6ccc([N+](=O)[O-])cc6
InChi:InChI=1S/C31H34N6O5/c1-3-36-28-27(29(38)33-31(36)40)25(22-8-4-19(2)5-9-22)26-24(32-28)18-35(30(26)39)17-21-12-14-34(15-13-21)16-20-6-10-23(11-7-20)37(41)42/h4-11,21,25,32H,3,12-18H2,1-2H3,(H,33,38,40)/t25-/m1/s1
Definition date:2021-01-22
Last modified:2022-07-01
Release date:2022-07-06
Identifier:(5R)-1-ethyl-5-(4-methylphenyl)-7-({1-[(4-nitrophenyl)methyl]piperidin-4-yl}methyl)-5,7,8,9-tetrahydro-1H-pyrrolo[3',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
7Z8
7Z8
Name:N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexyl]nonanamide
Formula:C16 H33 N O6
SMILES:CCCCCCCCC(=O)N(C)C[CH](O)[CH](O)[CH](O)[CH](O)CO
InChi:InChI=1S/C16H33NO6/c1-3-4-5-6-7-8-9-14(21)17(2)10-12(19)15(22)16(23)13(20)11-18/h12-13,15-16,18-20,22-23H,3-11H2,1-2H3/t12-,13+,15+,16+/m0/s1
Synonyms:MEGA-9
Definition date:2022-03-02
Last modified:2022-07-01
Release date:2022-07-06
Identifier:~{N}-methyl-~{N}-[(2~{S},3~{R},4~{R},5~{R})-2,3,4,5,6-pentakis(oxidanyl)hexyl]nonanamide
1RJ
1RJ
Name:4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide
Formula:C18 H18 F N5 O
SMILES:Fc1cccc(c1)C(CNC)Nc1ncnc2c1cccc2C(N)=O
InChi:InChI=1S/C18H18FN5O/c1-21-9-15(11-4-2-5-12(19)8-11)24-18-14-7-3-6-13(17(20)25)16(14)22-10-23-18/h2-8,10,15,21H,9H2,1H3,(H2,20,25)(H,22,23,24)/t15-/m1/s1
Definition date:2021-06-24
Last modified:2022-07-01
Release date:2022-07-06
Identifier:4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide
1SK
1SK
Name:4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide
Formula:C21 H19 Cl F3 N5 O
SMILES:FC(F)(F)c1cc(ccc1Cl)C(Nc1ncnc2c1cccc2C(N)=O)CN1CCC1
InChi:InChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1
Definition date:2021-06-24
Last modified:2022-07-01
Release date:2022-07-06
Identifier:4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide
1T1
1T1
Name:stearoyl adenylate
Formula:C28 H48 N5 O8 P
SMILES:CCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:InChI=1S/C28H48N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(34)41-42(37,38)39-18-21-24(35)25(36)28(40-21)33-20-32-23-26(29)30-19-31-27(23)33/h19-21,24-25,28,35-36H,2-18H2,1H3,(H,37,38)(H2,29,30,31)/t21-,24-,25-,28-/m1/s1
Synonyms:5'-O-[(R)-hydroxy(octadecanoyloxy)phosphoryl]adenosine
Definition date:2021-06-25
Last modified:2022-07-01
Release date:2022-07-06
Identifier:5'-O-[(R)-hydroxy(octadecanoyloxy)phosphoryl]adenosine

224931

數據於2024-09-11公開中

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