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5PF
5PF
Name:(1~{R})-1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol
Formula:C18 H21 F N2 O
SMILES:O[CH](C[CH]1n2cncc2c3cccc(F)c13)C4CCCCC4
InChi:InChI=1S/C18H21FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15,17,22H,1-3,5-6,9H2/t15-,17+/m0/s1
Definition date:2015-11-04
Last modified:2015-12-18
Release date:2015-12-23
Identifier:(1~{R})-1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol
5PJ
5PJ
Name:1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanone
Formula:C18 H19 F N2 O
SMILES:Fc1cccc2c3cncn3[CH](CC(=O)C4CCCCC4)c12
InChi:InChI=1S/C18H19FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15H,1-3,5-6,9H2/t15-/m0/s1
Definition date:2015-11-04
Last modified:2015-12-18
Release date:2015-12-23
Identifier:1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanone
5PK
5PK
Name:(1~{R})-1-cyclohexyl-2-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol
Formula:C18 H22 N2 O
SMILES:O[CH](C[CH]1n2cncc2c3ccccc13)C4CCCCC4
InChi:InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2/t16-,18+/m0/s1
Definition date:2015-11-04
Last modified:2015-12-18
Release date:2015-12-23
Identifier:(1~{R})-1-cyclohexyl-2-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol
3Y6
3Y6
Name:3-[(2R)-2-(dihydroxyboranyl)-2-{[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}ethyl]benzoic acid
Formula:C24 H25 B N4 O9
SMILES:O=C3C(=O)N(C=CN3C(=O)NC(c1ccc(O)cc1)C(=O)NC(B(O)O)Cc2cccc(C(=O)O)c2)CC
InChi:InChI=1S/C24H25BN4O9/c1-2-28-10-11-29(22(33)21(28)32)24(36)27-19(15-6-8-17(30)9-7-15)20(31)26-18(25(37)38)13-14-4-3-5-16(12-14)23(34)35/h3-12,18-19,30,37-38H,2,13H2,1H3,(H,26,31)(H,27,36)(H,34,35)/t18-,19+/m0/s1
Definition date:2014-12-09
Last modified:2015-12-18
Release date:2015-12-23
Identifier:3-[(2R)-2-(dihydroxyboranyl)-2-{[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}ethyl]benzoic acid
KE9
KE9
Name:(E)-3-(3,5-DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2- METHYLPROPYL)-3-METHYL-2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOL-1-YL)PHENYL)ACRYLIC ACID
Formula:C25 H25 F3 N2 O2
SMILES:C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(C)(C)F)c4c(F)cc(C=CC(O)=O)cc4F
InChi:InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1
Definition date:2015-08-15
Last modified:2015-12-11
Release date:2015-12-16
Identifier:(E)-3-[3,5-bis(fluoranyl)-4-[(1R,3R)-2-(2-fluoranyl-2-methyl-propyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
4Y7
4Y7
Name:4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-pyrazolo[4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic acid
Formula:C21 H10 Cl F4 N3 O4
SMILES:c4cc(C(F)(F)F)c(C(n3nc(c1cc(c(C(=O)O)cc1F)O)c2ncccc23)=O)c(c4)Cl
InChi:InChI=1S/C21H10ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-5-2-6-27-18(14)17(28-29)9-8-15(30)10(20(32)33)7-13(9)23/h1-8,30H,(H,32,33)
Definition date:2015-06-19
Last modified:2015-12-11
Release date:2015-12-16
Identifier:4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-pyrazolo[4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic acid
BBN
BBN
Name:1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carboxamide
Formula:C8 H8 B N3 O2
SMILES:B2(c1c(cccc1)C=NN2C(N)=O)O
InChi:InChI=1S/C8H8BN3O2/c10-8(13)12-9(14)7-4-2-1-3-6(7)5-11-12/h1-5,14H,(H2,10,13)
Definition date:2015-07-09
Last modified:2015-12-04
Release date:2015-12-09
Identifier:1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carboxamide
CJ3
CJ3
Name:1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carbothioamide
Formula:C8 H8 B N3 O S
SMILES:B2(O)c1ccccc1C=NN2C(=S)N
InChi:InChI=1S/C8H8BN3OS/c10-8(14)12-9(13)7-4-2-1-3-6(7)5-11-12/h1-5,13H,(H2,10,14)
Definition date:2015-07-09
Last modified:2015-12-04
Release date:2015-12-09
Identifier:1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carbothioamide
M7E
M7E
Name:1-ALPHA-HYDROXY-27-NOR-25-O-CARBONYL-VITAMIN D3
Formula:C26 H37 B10 O2
SMILES:C[CH](CCC[C++]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C+]3%15%18[B]47%14%16)[CH]%20CC[CH]%21C(CCC[C]%20%21C)=CC=C%22C[CH](O)C[CH](O)C%22=C
InChi:InChI=1S/C26H37B10O2/c1-16(21-10-11-22-18(7-4-12-24(21,22)3)8-9-19-14-20(37)15-23(38)17(19)2)6-5-13-26-25-27(26)29(25)30(25)28(25,26)32(26)31(26,27)33(27,29)35(29,30)34(28,30,32)36(31,32,33)35/h8-9,16,20-23,37-38H,2,4-7,10-15H2,1,3H3/q+3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24-/m1/s1
Definition date:2015-11-02
Last modified:2015-11-20
Release date:2015-11-25
57W
57W
Name:1-ethyl-3-[1-(pyridin-2-yl)-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
Formula:C20 H18 N6 O
SMILES:O=C(NCC)Nc3c2ncc(c1cnccc1)cc2n(c3)c4ncccc4
InChi:InChI=1S/C20H18N6O/c1-2-22-20(27)25-16-13-26(18-7-3-4-9-23-18)17-10-15(12-24-19(16)17)14-6-5-8-21-11-14/h3-13H,2H2,1H3,(H2,22,25,27)
Definition date:2015-08-14
Last modified:2015-11-20
Release date:2015-11-25
Identifier:1-ethyl-3-[1-(pyridin-2-yl)-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
5C2
5C2
Name:1-(propan-2-yl)-N-{[2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
Formula:C18 H17 N5 O2 S
SMILES:N(Cc1nc(oc1)c2cccs2)C(c4cc3cnn(C(C)C)c3nc4)=O
InChi:InChI=1S/C18H17N5O2S/c1-11(2)23-16-12(8-21-23)6-13(7-19-16)17(24)20-9-14-10-25-18(22-14)15-4-3-5-26-15/h3-8,10-11H,9H2,1-2H3,(H,20,24)
Definition date:2015-09-04
Last modified:2015-11-20
Release date:2015-11-25
Identifier:1-(propan-2-yl)-N-{[2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
5JG
5JG
Name:6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine
Formula:C20 H23 Cl F N5 O2
SMILES:COc4c(cc(c(c1nc2c(n1)ncc(c2NCC3CCNCC3)Cl)c4)F)OC
InChi:InChI=1S/C20H23ClFN5O2/c1-28-15-7-12(14(22)8-16(15)29-2)19-26-18-17(13(21)10-25-20(18)27-19)24-9-11-3-5-23-6-4-11/h7-8,10-11,23H,3-6,9H2,1-2H3,(H2,24,25,26,27)
Definition date:2015-10-01
Last modified:2015-11-20
Release date:2015-11-25
Identifier:6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine
57X
57X
Name:7-propyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
Formula:C17 H15 N5 O S
SMILES:C=1C(N(c2c(C=1)c(nn2)c4sc(c3cccnc3)nc4)CCC)=O
InChi:InChI=1S/C17H15N5OS/c1-2-8-22-14(23)6-5-12-15(20-21-16(12)22)13-10-19-17(24-13)11-4-3-7-18-9-11/h3-7,9-10H,2,8H2,1H3,(H,20,21)
Definition date:2015-08-14
Last modified:2015-11-06
Release date:2015-11-11
Identifier:7-propyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
1OO
1OO
Name:N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonamide
Formula:C21 H11 Cl F5 N3 O3 S
SMILES:FC(F)(F)c1ccc(cc1)S(=O)(=O)Nc2ccc(F)c(c2F)C(=O)c4c3cc(Cl)cnc3nc4
InChi:InChI=1S/C21H11ClF5N3O3S/c22-11-7-13-14(9-29-20(13)28-8-11)19(31)17-15(23)5-6-16(18(17)24)30-34(32,33)12-3-1-10(2-4-12)21(25,26)27/h1-9,30H,(H,28,29)
Definition date:2013-04-11
Last modified:2015-10-23
Release date:2015-10-28
Identifier:N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonamide
5B5
5B5
Name:(3R,3aS,4S,7aS)-3-(ethylamino)hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Formula:C31 H45 N3 O8 S
SMILES:c4(ccc(S(=O)(N(CC(O)C(NC(OC1CCOC2OCC(C12)NCC)=O)Cc3ccccc3)CC(C)C)=O)cc4)OC
InChi:InChI=1S/C31H45N3O8S/c1-5-32-26-20-41-30-29(26)28(15-16-40-30)42-31(36)33-25(17-22-9-7-6-8-10-22)27(35)19-34(18-21(2)3)43(37,38)24-13-11-23(39-4)12-14-24/h6-14,21,25-30,32,35H,5,15-20H2,1-4H3,(H,33,36)/t25-,26-,27+,28-,29-,30-/m0/s1
Definition date:2015-08-31
Last modified:2015-10-23
Release date:2015-10-28
Identifier:(3R,3aS,4S,7aS)-3-(ethylamino)hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
5B7
5B7
Name:(3R,3aR,4S,7aS)-3-methoxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Formula:C30 H42 N2 O9 S
SMILES:c1(ccc(cc1)S(=O)(N(CC(O)C(NC(OC2CCOC3OCC(C23)OC)=O)Cc4ccccc4)CC(C)C)=O)OC
InChi:InChI=1S/C30H42N2O9S/c1-20(2)17-32(42(35,36)23-12-10-22(37-3)11-13-23)18-25(33)24(16-21-8-6-5-7-9-21)31-30(34)41-26-14-15-39-29-28(26)27(38-4)19-40-29/h5-13,20,24-29,33H,14-19H2,1-4H3,(H,31,34)/t24-,25+,26-,27-,28+,29-/m0/s1
Definition date:2015-09-01
Last modified:2015-10-23
Release date:2015-10-28
Identifier:(3R,3aR,4S,7aS)-3-methoxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
5BY
5BY
Name:{2-[2-(2-{4-[(1E)-4-{[(2S)-1-{[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-4-oxobut-1-en-1-yl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}acetic acid
Formula:C28 H42 B N5 O9
SMILES:C(=O)(NC(Cc1ccccc1)C(NC(CC(C)C)B(O)O)=O)C[C@H]=[C@H]c2cn(CCOCCOCCOCC(O)=O)nn2
InChi:InChI=1S/C28H42BN5O9/c1-21(2)17-25(29(39)40)31-28(38)24(18-22-7-4-3-5-8-22)30-26(35)10-6-9-23-19-34(33-32-23)11-12-41-13-14-42-15-16-43-20-27(36)37/h3-9,19,21,24-25,39-40H,10-18,20H2,1-2H3,(H,30,35)(H,31,38)(H,36,37)/b9-6+/t24-,25-/m0/s1
Definition date:2015-09-04
Last modified:2015-10-23
Release date:2015-10-28
Identifier:{2-[2-(2-{4-[(1E)-4-{[(2S)-1-{[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-4-oxobut-1-en-1-yl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}acetic acid
904
904
Name:N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide
Formula:C24 H22 F2 N6 O3 S
SMILES:O=S(=O)(N(CC)C)Nc1ccc(F)c(c1F)C(=O)c3c2cc(cnc2nc3)c4cnc(nc4)C5CC5
InChi:InChI=1S/C24H22F2N6O3S/c1-3-32(2)36(34,35)31-19-7-6-18(25)20(21(19)26)22(33)17-12-30-24-16(17)8-14(9-29-24)15-10-27-23(28-11-15)13-4-5-13/h6-13,31H,3-5H2,1-2H3,(H,29,30)
Definition date:2013-04-11
Last modified:2015-10-23
Release date:2015-10-28
Identifier:N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide
GR2
GR2
Name:(3E,3aR,8bS)-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one
Formula:C17 H14 O5
SMILES:c12CC3C(c1cccc2)OC(=O)C3=[C@H]OC4C=C(C)C(=O)O4
InChi:InChI=1S/C17H14O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h2-6,8,12,14-15H,7H2,1H3/b13-8+/t12-,14-,15-/m1/s1
Definition date:2015-09-02
Last modified:2015-10-23
Release date:2015-10-28
Identifier:(3E,3aR,8bS)-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one
XBR
XBR
Name:3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)propanoic acid
Formula:C20 H19 Cl N2 O2
SMILES:OC(=O)CCN1CCc2c([nH]c3ccccc23)[CH]1c4ccc(Cl)cc4
InChi:InChI=1S/C20H19ClN2O2/c21-14-7-5-13(6-8-14)20-19-16(9-11-23(20)12-10-18(24)25)15-3-1-2-4-17(15)22-19/h1-8,20,22H,9-12H2,(H,24,25)/t20-/m1/s1
Definition date:2015-07-28
Last modified:2015-10-09
Release date:2015-10-14
Identifier:3-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid
4O2
4O2
Name:3-[(11aS)-6-(4-fluorobenzyl)-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H)-yl]propanoic acid
Formula:C23 H20 F N3 O4
SMILES:C(CC(O)=O)N5C(=O)C1N(Cc3c(C1)c2ccccc2n3Cc4ccc(cc4)F)C5=O
InChi:InChI=1S/C23H20FN3O4/c24-15-7-5-14(6-8-15)12-26-18-4-2-1-3-16(18)17-11-19-22(30)25(10-9-21(28)29)23(31)27(19)13-20(17)26/h1-8,19H,9-13H2,(H,28,29)/t19-/m0/s1
Definition date:2015-04-23
Last modified:2015-10-09
Release date:2015-10-14
Identifier:3-[(11aS)-6-(4-fluorobenzyl)-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H)-yl]propanoic acid
4O3
4O3
Name:(11aS)-6-(4-fluorobenzyl)-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione
Formula:C20 H16 F N3 O2
SMILES:C2N5C(=O)NC(=O)C5Cc3c1ccccc1n(c23)Cc4ccc(cc4)F
InChi:InChI=1S/C20H16FN3O2/c21-13-7-5-12(6-8-13)10-23-16-4-2-1-3-14(16)15-9-17-19(25)22-20(26)24(17)11-18(15)23/h1-8,17H,9-11H2,(H,22,25,26)/t17-/m0/s1
Definition date:2015-04-23
Last modified:2015-10-09
Release date:2015-10-14
Identifier:(11aS)-6-(4-fluorobenzyl)-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione
35W
35W
Name:7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine
Formula:C21 H16 N6
SMILES:n1ccc(cc1)c2nc5c(nc2)ncc5c3cn(nc3)Cc4ccccc4
InChi:InChI=1S/C21H16N6/c1-2-4-15(5-3-1)13-27-14-17(10-25-27)18-11-23-21-20(18)26-19(12-24-21)16-6-8-22-9-7-16/h1-12,14H,13H2,(H,23,24)
Definition date:2014-06-25
Last modified:2015-09-18
Release date:2015-09-23
Identifier:7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine
35X
35X
Name:7-(1-propyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine
Formula:C17 H16 N6
SMILES:n1ccc(cc1)c3nc4c(c2cn(nc2)CCC)cnc4nc3
InChi:InChI=1S/C17H16N6/c1-2-7-23-11-13(8-21-23)14-9-19-17-16(14)22-15(10-20-17)12-3-5-18-6-4-12/h3-6,8-11H,2,7H2,1H3,(H,19,20)
Definition date:2014-06-25
Last modified:2015-09-18
Release date:2015-09-23
Identifier:7-(1-propyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine
363
363
Name:2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine
Formula:C9 H7 N5
SMILES:n1c3ccnc3ncc1c2cnnc2
InChi:InChI=1S/C9H7N5/c1-2-10-9-7(1)14-8(5-11-9)6-3-12-13-4-6/h1-5H,(H,10,11)(H,12,13)
Definition date:2014-06-25
Last modified:2015-09-18
Release date:2015-09-23
Identifier:2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine

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数据于2024-08-07公开中

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