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DPB
DPB
Name:(S)-1-[2'-DEOXY-3',5'-O-(1-PHOSPHONO)BENZYLIDENE-B-D-THREO-PENTOFURANOSYL]THYMINE
Formula:C17 H19 N2 O8 P
SMILES:O=C1C(=CN(C(=O)N1)C4OC2C(OC(OC2)(c3ccccc3)P(=O)(O)O)C4)C
InChi:InChI=1S/C17H19N2O8P/c1-10-8-19(16(21)18-15(10)20)14-7-12-13(26-14)9-25-17(27-12,28(22,23)24)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,18,20,21)(H2,22,23,24)/t12-,13-,14-,17-/m0/s1
Synonyms:DPB-T
Definition date:2003-09-17
Last modified:2020-06-17
Identifier:1-{2-deoxy-3,5-O-[phenyl(phosphono)methylidene]-beta-L-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
DQT
DQT
Name:methyl 3-deoxy-2-O-(4-methylbenzoyl)-3-[(4-methylbenzoyl)amino]-beta-D-talopyranoside
Formula:C23 H27 N O7
SMILES:O=C(c1ccc(cc1)C)NC3C(O)C(OC(OC)C3OC(=O)c2ccc(cc2)C)CO
InChi:InChI=1S/C23H27NO7/c1-13-4-8-15(9-5-13)21(27)24-18-19(26)17(12-25)30-23(29-3)20(18)31-22(28)16-10-6-14(2)7-11-16/h4-11,17-20,23,25-26H,12H2,1-3H3,(H,24,27)/t17-,18+,19+,20+,23-/m1/s1
Synonyms:methyl 3-deoxy-2-O-4-toluoyl-3-(4-toluoyl)amino-beta-D-talopyranoside
Definition date:2011-08-31
Last modified:2020-06-17
Identifier:methyl 3-deoxy-2-O-(4-methylbenzoyl)-3-[(4-methylbenzoyl)amino]-beta-D-talopyranoside
DR4
DR4
Name:METHYL 9-(BETA-D-TALOPYRANOSYLOXY)NONANOATE
Formula:C16 H30 O8
SMILES:O=C(OC)CCCCCCCCOC1OC(C(O)C(O)C1O)CO
InChi:InChI=1S/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3/t11-,13+,14+,15-,16-/m1/s1
Synonyms:GALACTOSE GREASE
Definition date:2005-05-13
Last modified:2020-06-17
Identifier:methyl 9-(beta-D-galactopyranosyloxy)nonanoate
UP6
UP6
Name:6-AZA URIDINE 5'-MONOPHOSPHATE
Formula:C8 H12 N3 O9 P
SMILES:O=C1N(N=CC(=O)N1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
Synonyms:6-AZA-UMP
Definition date:2000-02-02
Last modified:2020-06-17
Identifier:2-(5-O-phosphono-beta-D-ribofuranosyl)-1,2,4-triazine-3,5(2H,4H)-dione
DX5
DX5
Name:D-XYLITOL-5-PHOSPHATE
Formula:C5 H13 O8 P
SMILES:O=P(O)(O)OCC(O)C(O)C(O)CO
InChi:InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1
Synonyms:D-HYLITOL-5-PHOSPHATE
Definition date:2006-01-24
Last modified:2020-06-17
Identifier:5-O-phosphono-D-xylitol
DXL
DXL
Name:D-xylaric acid
Formula:C5 H8 O7
SMILES:O=C(O)C(O)C(O)C(O)C(=O)O
InChi:InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t1-,2-,3+
Synonyms:m-Xylarate
Definition date:2010-09-27
Last modified:2020-06-17
Identifier:D-xylaric acid
DZN
DZN
Name:DAIDZIN
Formula:C21 H20 O9
SMILES:O=C3c4ccc(OC1OC(C(O)C(O)C1O)CO)cc4OC=C3c2ccc(O)cc2
InChi:InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
Synonyms:4',7-DIHYDROXYISOFLAVONE
Definition date:2003-04-08
Last modified:2020-06-17
Identifier:3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside
HCV
HCV
Name:N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-D-valine
Formula:C15 H27 N3 O6 S
SMILES:O=C(NC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)CCS
InChi:InChI=1S/C15H27N3O6S/c1-8(2)12(15(23)24)18-13(20)10(6-7-25)17-11(19)5-3-4-9(16)14(21)22/h8-10,12,25H,3-7,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t9-,10-,12+/m0/s1
Synonyms:Delta-L-alpha-aminoadipoyl-L-homocysteinyl-D-valine
Definition date:2013-01-24
Last modified:2020-06-17
Release date:2013-02-01
Identifier:N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-D-valine
HDD
HDD
Name:CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE
Formula:C34 H32 Fe N4 O5
SMILES:O=C(O)CCc1c(c2C=C7C(=C(C=C)C6=Cc5c(c(C=C)c4C=C9N3C(=Cc1n2[Fe]3(n45)N67)C8(OC(=O)CC8)C9(O)C)C)C)C
InChi:InChI=1S/C34H32N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23
Synonyms:HEME
Definition date:2000-08-22
Last modified:2020-06-17
Identifier:{3-[(2R,5'S)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1~3,6~.1~8,11~.1~13,16~]tetracosa[1(20),2,6,8,10,12,14,16,18]nonaen]-20'-yl-kappa~4~N~21'~,N~22'~,N~23'~,N~24'~]propanoato(4-)}iron
HDV
HDV
Name:9-{2-deoxy-2-fluoro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-2-me thyl-9H-purin-6-amine
Formula:C11 H17 F N5 O12 P3
SMILES:O=P(OCC1OC(C(C1O)F)n3c2c(c(nc(n2)C)N)nc3)(O)OP(OP(O)(=O)O)(O)=O
InChi:InChI=1S/C11H17FN5O12P3/c1-4-15-9(13)7-10(16-4)17(3-14-7)11-6(12)8(18)5(27-11)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,5-6,8,11,18H,2H2,1H3,(H,22,23)(H,24,25)(H2,13,15,16)(H2,19,20,21)/t5-,6+,8-,11-/m1/s1
Synonyms:Clofarabine-TRIPHOSPHATE
Definition date:2018-06-27
Last modified:2020-06-17
Release date:2018-10-10
Identifier:9-{2-deoxy-2-fluoro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-2-methyl-9H-purin-6-amine
HFD
HFD
Name:2-fluoro-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-9H-purin-6-a mine
Formula:C10 H15 F N5 O13 P3
SMILES:O=P(OCC1OC(C(C1O)O)n3c2c(c(nc(n2)F)N)nc3)(O)OP(OP(O)(O)=O)(O)=O
InChi:InChI=1S/C10H15FN5O13P3/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1
Synonyms:Fludarabine-TRIPHOSPHATE
Definition date:2018-06-27
Last modified:2020-06-17
Release date:2018-10-10
Identifier:2-fluoro-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-9H-purin-6-amine
HG1
HG1
Name:1-[(4-cyclohexylbutanoyl)(2-hydroxyethyl)amino]-1-deoxy-D-glucitol
Formula:C18 H35 N O7
SMILES:O=C(N(CC(O)C(O)C(O)C(O)CO)CCO)CCCC1CCCCC1
InChi:InChI=1S/C18H35NO7/c20-10-9-19(11-14(22)17(25)18(26)15(23)12-21)16(24)8-4-7-13-5-2-1-3-6-13/h13-15,17-18,20-23,25-26H,1-12H2/t14-,15+,17+,18+/m0/s1
Synonyms:C-HEGA-10
Definition date:2013-10-16
Last modified:2020-06-17
Release date:2013-12-11
Identifier:1-[(4-cyclohexylbutanoyl)(2-hydroxyethyl)amino]-1-deoxy-D-glucitol
VPA
VPA
Name:2-phenyl-N-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)ethylamidine
Formula:C19 H28 N2 O9
SMILES:O(CC2OC(NC(=[N@H])Cc1ccccc1)C(O)C(O)C2O)C3OCC(O)C(O)C3O
InChi:InChI=1S/C19H28N2O9/c20-12(6-9-4-2-1-3-5-9)21-18-16(26)15(25)14(24)11(30-18)8-29-19-17(27)13(23)10(22)7-28-19/h1-5,10-11,13-19,22-27H,6-8H2,(H2,20,21)/t10-,11-,13+,14-,15+,16-,17-,18-,19+/m1/s1
Synonyms:2-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-[[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl]e thanimidamide
Definition date:2014-01-31
Last modified:2020-06-17
Release date:2014-04-23
Identifier:N-[(1E)-2-phenylethanimidoyl]-6-O-beta-D-xylopyranosyl-beta-D-glucopyranosylamine
I14
I14
Name:N-(3-{[4-amino-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl}-4-methylphenyl)acetamide
Formula:C20 H21 N5 O2
SMILES:c3(N)c1c(n(CCOC)cc1C#Cc2c(ccc(c2)NC(C)=O)C)ncn3
InChi:InChI=1S/C20H21N5O2/c1-13-4-7-17(24-14(2)26)10-15(13)5-6-16-11-25(8-9-27-3)20-18(16)19(21)22-12-23-20/h4,7,10-12H,8-9H2,1-3H3,(H,24,26)(H2,21,22,23)
Definition date:2020-04-13
Last modified:2020-06-12
Release date:2020-06-17
Identifier:N-(3-{[4-amino-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl}-4-methylphenyl)acetamide
HEO
HEO
Name:HEME O
Formula:C49 H58 Fe N4 O5
SMILES:[Fe]321N4C5=CC8=[N+]1C(=Cc7n2c(C=C6[N+]3=C(C=C4C(=C5CCC(=O)O)C)C(=C6C(O)CCC=C(/CCC=C(CCC=C(C)C)C)C)C)c(c7C=C)C)C(=C8CCC(=O)O)C
InChi:InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40
Definition date:2000-09-28
Last modified:2020-06-11
Identifier:[3,3'-{7-ethenyl-12-[(1S,4Z,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~}di(propanoato)(2-)]iron(2+)
EUL
EUL
Name:2-bromanyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzamide
Formula:C17 H14 Br N3 O S
SMILES:Brc1ccccc1C(=O)Nc2ncnc3sc4CCCCc4c23
InChi:InChI=1S/C17H14BrN3OS/c18-12-7-3-1-5-10(12)16(22)21-15-14-11-6-2-4-8-13(11)23-17(14)20-9-19-15/h1,3,5,7,9H,2,4,6,8H2,(H,19,20,21,22)
Definition date:2020-01-28
Last modified:2020-06-05
Release date:2020-06-10
Identifier:2-bromanyl-~{N}-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzamide
0TM
0TM
Name:2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
Formula:C19 H18 Cl N5 O3 S
SMILES:Clc3cc(OC)c(OC)cc3c1nc(nc2c1c(C#N)cn2)SCC(=O)N(C)C
InChi:InChI=1S/C19H18ClN5O3S/c1-25(2)15(26)9-29-19-23-17(16-10(7-21)8-22-18(16)24-19)11-5-13(27-3)14(28-4)6-12(11)20/h5-6,8H,9H2,1-4H3,(H,22,23,24)
Definition date:2012-06-07
Last modified:2020-06-01
Release date:2012-10-19
Identifier:2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
SJP
SJP
Name:(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,3,4,6-tetradeoxy-beta-L-threo-hexopyranosyl)-beta-D-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide
Formula:C27 H52 F N7 O11
SMILES:FC(CN)C(O)C(=O)NC4C(O)C(OC2OC(C(OC1OC(CN)CCC1N)C2O)CO)C(OC3OC(CN)CCC3N)C(N)C4
InChi:InChI=1S/C27H52FN7O11/c28-12(8-31)18(37)24(40)35-16-5-15(34)21(44-25-13(32)3-1-10(6-29)41-25)23(19(16)38)46-27-20(39)22(17(9-36)43-27)45-26-14(33)4-2-11(7-30)42-26/h10-23,25-27,36-39H,1-9,29-34H2,(H,35,40)/t10-,11+,12+,13+,14+,15-,16+,17+,18-,19-,20+,21+,22+,23+,25+,26+,27-/m0/s1
Definition date:2014-03-05
Last modified:2020-06-01
Release date:2014-11-05
Identifier:(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,3,4,6-tetradeoxy-beta-L-threo-hexopyranosyl)-beta-D-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide
OUB
OUB
Name:(S)-1-(2'-Amino-2'-carboxyethyl)furo[3,4-d]pyrimidin-2,4-dione
Formula:C9 H9 N3 O5
SMILES:N[CH](CN1C(=O)NC(=O)c2cocc12)C(O)=O
InChi:InChI=1S/C9H9N3O5/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h2-3,5H,1,10H2,(H,14,15)(H,11,13,16)/t5-/m0/s1
Definition date:2020-04-06
Last modified:2020-05-29
Release date:2020-06-03
Identifier:(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)furo[3,4-d]pyrimidin-1-yl]propanoic acid
H66
H66
Name:2-{[(7S)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(piperidin-1-yl)ethyl]acetamide
Formula:C21 H31 N5 O S2
SMILES:Nc2nc(SCC(NCCN1CCCCC1)=O)nc4c2c3CCC(Cc3s4)CC
InChi:InChI=1S/C21H31N5OS2/c1-2-14-6-7-15-16(12-14)29-20-18(15)19(22)24-21(25-20)28-13-17(27)23-8-11-26-9-4-3-5-10-26/h14H,2-13H2,1H3,(H,23,27)(H2,22,24,25)/t14-/m0/s1
Definition date:2020-02-17
Last modified:2020-05-29
Release date:2020-06-03
Identifier:2-{[(7S)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(piperidin-1-yl)ethyl]acetamide
K8H
K8H
Name:(2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol
Formula:C19 H28 N6 O3
SMILES:Nc1ncnc2n(ccc12)[CH]3O[CH](CN4CCCC45CCNCC5)[CH](O)[CH]3O
InChi:InChI=1S/C19H28N6O3/c20-16-12-2-9-25(17(12)23-11-22-16)18-15(27)14(26)13(28-18)10-24-8-1-3-19(24)4-6-21-7-5-19/h2,9,11,13-15,18,21,26-27H,1,3-8,10H2,(H2,20,22,23)/t13-,14-,15-,18-/m1/s1
Definition date:2019-05-02
Last modified:2020-05-29
Release date:2020-06-03
Identifier:(2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol
RM7
RM7
Name:2-[(4-amino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide
Formula:C20 H29 N5 O S2
SMILES:C(CNC(CSc1nc(N)c2c(n1)sc3c2CCCCC3)=O)N4CCCCC4
InChi:InChI=1S/C20H29N5OS2/c21-18-17-14-7-3-1-4-8-15(14)28-19(17)24-20(23-18)27-13-16(26)22-9-12-25-10-5-2-6-11-25/h1-13H2,(H,22,26)(H2,21,23,24)
Definition date:2020-02-17
Last modified:2020-05-29
Release date:2020-06-03
Identifier:2-[(4-amino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide
RMG
RMG
Name:2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amine
Formula:C19 H28 N4 S2
SMILES:C1CCCCN1CCCSc2nc(N)c3c(n2)sc4c3CCCCC4
InChi:InChI=1S/C19H28N4S2/c20-17-16-14-8-3-1-4-9-15(14)25-18(16)22-19(21-17)24-13-7-12-23-10-5-2-6-11-23/h1-13H2,(H2,20,21,22)
Definition date:2020-02-17
Last modified:2020-05-29
Release date:2020-06-03
Identifier:2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amine
RMJ
RMJ
Name:2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide
Formula:C18 H25 N5 O S2
SMILES:C(CNC(CSc1nc(N)c2c(n1)sc3c2CCC3)=O)N4CCCCC4
InChi:InChI=1S/C18H25N5OS2/c19-16-15-12-5-4-6-13(12)26-17(15)22-18(21-16)25-11-14(24)20-7-10-23-8-2-1-3-9-23/h1-11H2,(H,20,24)(H2,19,21,22)
Definition date:2020-02-17
Last modified:2020-05-29
Release date:2020-06-03
Identifier:2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide
RMS
RMS
Name:2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine
Formula:C17 H24 N4 S2
SMILES:C4N(CCCSc1nc(N)c2c3c(sc2n1)CCC3)CCCC4
InChi:InChI=1S/C17H24N4S2/c18-15-14-12-6-4-7-13(12)23-16(14)20-17(19-15)22-11-5-10-21-8-2-1-3-9-21/h1-11H2,(H2,18,19,20)
Definition date:2020-02-17
Last modified:2020-05-29
Release date:2020-06-03
Identifier:2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine

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数据于2025-04-23公开中

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