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JAU
JAU
Name:5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
Formula:C28 H36 Cl2 N7 O P
SMILES:CN1CCN(CC1)C2CCN(CC2)c3ccc(Nc4ncc(Cl)c(Nc5ccccc5[P](C)(C)=O)n4)cc3Cl
InChi:InChI=1S/C28H36Cl2N7OP/c1-35-14-16-36(17-15-35)21-10-12-37(13-11-21)25-9-8-20(18-22(25)29)32-28-31-19-23(30)27(34-28)33-24-6-4-5-7-26(24)39(2,3)38/h4-9,18-19,21H,10-17H2,1-3H3,(H2,31,32,33,34)
Definition date:2021-05-09
Last modified:2022-04-15
Release date:2022-04-20
Identifier:5-chloranyl-~{N}2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
K71
K71
Name:3-deoxy-4-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid
Formula:C9 H16 O8
SMILES:COC1CC(O)(C(O)=O)OC(C1O)C(CO)O
InChi:InChI=1S/C9H16O8/c1-16-5-2-9(15,8(13)14)17-7(6(5)12)4(11)3-10/h4-7,10-12,15H,2-3H2,1H3,(H,13,14)/t4-,5-,6-,7-,9-/m1/s1
Definition date:2018-11-05
Last modified:2022-04-15
Release date:2022-04-20
Identifier:3-deoxy-4-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid
85R
85R
Name:[(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate
Formula:C41 H79 O13 P
SMILES:CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCC
InChi:InChI=1S/C41H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)/t33-,36-,37-,38+,39+,40+,41-/m1/s1
Definition date:2022-03-02
Last modified:2022-04-15
Release date:2022-04-20
Identifier:[(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate
MQP
MQP
Name:[5,10,15,20-tetraphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]iron
Formula:C44 H28 Fe N4
SMILES:c1c(cccc1)C3=C2N5C(C=C2)=C(C%11=N7C(=C(c9n6c(C(=C4N(=C3C=C4)[Fe]567)c8ccccc8)cc9)c%10ccccc%10)C=C%11)c%12ccccc%12
InChi:InChI=1S/C44H28N4.Fe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36
Synonyms:Fe-5,10,15,20-Tetraphenylporphyrin
Definition date:2018-03-01
Last modified:2022-04-15
Release date:2022-04-20
Identifier:[5,10,15,20-tetraphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]iron
0BJ
0BJ
Name:methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3-oxidanyl-benzoate
Formula:C16 H14 O6
SMILES:COC(=O)c1cc(C)cc(O)c1C(=O)c2c(O)cccc2O
InChi:InChI=1S/C16H14O6/c1-8-6-9(16(21)22-2)13(12(19)7-8)15(20)14-10(17)4-3-5-11(14)18/h3-7,17-19H,1-2H3
Definition date:2021-06-08
Last modified:2022-04-15
Release date:2022-04-20
Identifier:methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3-oxidanyl-benzoate
0CC
0CC
Name:Andiconin D
Formula:C25 H30 O4
SMILES:CC1(C)[CH]2CC[C]34C[C]5(C)C=C6C(=O)OC[C]36[C](C)(C[CH]4[C]2(C)C=CC1=O)C5=O
InChi:InChI=1S/C25H30O4/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(20)26/h7-8,10,15-16H,6,9,11-13H2,1-5H3/t15-,16-,21+,22-,23-,24-,25+/m0/s1
Definition date:2021-06-08
Last modified:2022-04-15
Release date:2022-04-20
0ER
0ER
Name:methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3,6-bis(oxidanyl)benzoate
Formula:C16 H14 O7
SMILES:COC(=O)c1c(O)c(C)cc(O)c1C(=O)c2c(O)cccc2O
InChi:InChI=1S/C16H14O7/c1-7-6-10(19)12(13(14(7)20)16(22)23-2)15(21)11-8(17)4-3-5-9(11)18/h3-6,17-20H,1-2H3
Definition date:2021-06-09
Last modified:2022-04-15
Release date:2022-04-20
Identifier:methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3,6-bis(oxidanyl)benzoate
8QY
8QY
Name:N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-N'-[(2S)-1-(thiophen-3-yl)propan-2-yl]urea
Formula:C19 H27 N3 O2 S
SMILES:Oc1ccc(cc1)CC(CNC(=O)NC(C)Cc1ccsc1)N(C)C
InChi:InChI=1S/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)/t14-,17-/m0/s1
Definition date:2021-09-27
Last modified:2022-04-15
Release date:2022-04-20
Identifier:N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-N'-[(2S)-1-(thiophen-3-yl)propan-2-yl]urea
8RI
8RI
Name:(2E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(naphthalen-1-yl)prop-2-enamide
Formula:C24 H26 N2 O2
SMILES:Oc1ccc(CC(CNC(=O)/C=C/c2cccc3ccccc32)N(C)C)cc1
InChi:InChI=1S/C24H26N2O2/c1-26(2)21(16-18-10-13-22(27)14-11-18)17-25-24(28)15-12-20-8-5-7-19-6-3-4-9-23(19)20/h3-15,21,27H,16-17H2,1-2H3,(H,25,28)/b15-12+/t21-/m0/s1
Definition date:2021-09-29
Last modified:2022-04-15
Release date:2022-04-20
Identifier:(2E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(naphthalen-1-yl)prop-2-enamide
ECI
ECI
Name:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphinic acid
Formula:C20 H26 N10 O12 P2 S2
SMILES:NC1=Nc2c(ncn2C2OC(CO)C(OP(=O)(S)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3OP(=O)(O)S)C2O)C(=O)N1
InChi:InChI=1S/C20H26N10O12P2S2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(33)13(41-43(35,36)45)7(40-18)2-38-44(37,46)42-12-6(1-31)39-19(10(12)32)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,37,46)(H2,21,23,24)(H2,35,36,45)(H3,22,27,28,34)/t6-,7-,10-,11-,12-,13-,18-,19-,44+/m1/s1
Definition date:2021-12-06
Last modified:2022-04-15
Release date:2022-04-20
Identifier:O-[(2R,3S,4R,5R)-2-({[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(sulfanyl)phosphoryl]oxy}methyl)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl] dihydrogen (R)-phosphorothioate (non-preferred name)
YV1
YV1
Name:(3,5-dichlorophenyl)methyl (3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate
Formula:C23 H23 Cl2 N5 O3
SMILES:Clc1cc(cc(Cl)c1)COC(=O)N1CCC2CN(CC2CC1)C(=O)c1cc2nn[NH]c2cc1
InChi:InChI=1S/C23H23Cl2N5O3/c24-18-7-14(8-19(25)10-18)13-33-23(32)29-5-3-16-11-30(12-17(16)4-6-29)22(31)15-1-2-20-21(9-15)27-28-26-20/h1-2,7-10,16-17H,3-6,11-13H2,(H,26,27,28)
Definition date:2021-04-01
Last modified:2022-04-08
Release date:2022-04-13
Identifier:(3,5-dichlorophenyl)methyl (3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate
UW8
UW8
Name:2-[3,8,8,12,12-pentakis(2-hydroxy-2-oxoethyl)-2,7,11-tris(oxidanylidene)-1,4,6,9,10,13-hexaoxa-5$l^{6}-titanaspiro[4.4^{5}.4^{5}]tridecan-3-yl]ethanoic acid
Formula:C18 H18 O21 Ti
SMILES:OC(=O)CC1(CC(O)=O)O[Ti]23(OC1=O)(OC(=O)C(CC(O)=O)(CC(O)=O)O2)OC(=O)C(CC(O)=O)(CC(O)=O)O3
InChi:InChI=1S/3C6H7O7.Ti/c3*7-3(8)1-6(13,5(11)12)2-4(9)10
Definition date:2021-03-23
Last modified:2022-04-08
Release date:2022-04-13
Identifier:2-[3,8,8,12,12-pentakis(2-hydroxy-2-oxoethyl)-2,7,11-tris(oxidanylidene)-1,4,6,9,10,13-hexaoxa-5$l^{6}-titanaspiro[4.4^{5}.4^{5}]tridecan-3-yl]ethanoic acid
YVS
YVS
Name:[4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
Formula:C22 H20 F3 N5 O4
SMILES:FC(F)(F)Oc1ccc(cc1)COC(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1
InChi:InChI=1S/C22H20F3N5O4/c23-22(24,25)34-17-4-1-13(2-5-17)12-33-21(32)30-10-15-8-29(9-16(15)11-30)20(31)14-3-6-18-19(7-14)27-28-26-18/h1-7,15-16H,8-12H2,(H,26,27,28)
Definition date:2021-04-01
Last modified:2022-04-08
Release date:2022-04-13
Identifier:[4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
YZT
YZT
Name:6-deoxy-6-sulfo-beta-D-glucopyranose
Formula:C6 H12 O8 S
SMILES:O=S(=O)(O)CC1OC(O)C(O)C(O)C1O
InChi:InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
Definition date:2012-12-18
Last modified:2022-04-08
Release date:2022-04-13
Identifier:6-deoxy-6-sulfo-beta-D-glucopyranose
V08
V08
Name:(2 {R},3 {S})-3-methanoyl-4-methyl-2-hydroxy-pentanoic acid
Formula:C7 H12 O4
SMILES:CC(C)[CH](C=O)[CH](O)C(O)=O
InChi:InChI=1S/C7H12O4/c1-4(2)5(3-8)6(9)7(10)11/h3-6,9H,1-2H3,(H,10,11)/t5-,6+/m0/s1
Definition date:2021-03-31
Last modified:2022-04-08
Release date:2022-04-13
Identifier:(2~{R},3~{S})-3-methanoyl-4-methyl-2-oxidanyl-pentanoic acid
V0E
V0E
Name:2-[4-[(2S)-3-(6-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]phenyl]acetonitrile
Formula:C19 H16 Cl N3 O3
SMILES:O[CH](COc1ccc(CC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O
InChi:InChI=1S/C19H16ClN3O3/c20-14-3-6-18-17(9-14)19(25)23(12-22-18)10-15(24)11-26-16-4-1-13(2-5-16)7-8-21/h1-6,9,12,15,24H,7,10-11H2/t15-/m0/s1
Synonyms:2-[4-[(2~{S})-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenyl]ethanenitrile
Definition date:2021-03-31
Last modified:2022-04-08
Release date:2022-04-13
Identifier:2-[4-[(2~{S})-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenyl]ethanenitrile
V0H
V0H
Name:2-[4-[(2S)-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenoxy]ethanenitrile
Formula:C19 H16 Cl N3 O4
SMILES:O[CH](COc1ccc(OCC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O
InChi:InChI=1S/C19H16ClN3O4/c20-13-1-6-18-17(9-13)19(25)23(12-22-18)10-14(24)11-27-16-4-2-15(3-5-16)26-8-7-21/h1-6,9,12,14,24H,8,10-11H2/t14-/m0/s1
Synonyms:2-[4-[(2~{S})-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenoxy]ethanenitrile
Definition date:2021-03-31
Last modified:2022-04-08
Release date:2022-04-13
Identifier:2-[4-[(2~{S})-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenoxy]ethanenitrile
V1J
V1J
Name:3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxaoctatetracontane-1,48-diol
Formula:C33 H68 O17
SMILES:C(O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCO
InChi:InChI=1S/C33H68O17/c34-2-1-4-36-6-8-38-10-12-40-14-16-42-18-20-44-22-24-46-26-28-48-30-32-50-33-31-49-29-27-47-25-23-45-21-19-43-17-15-41-13-11-39-9-7-37-5-3-35/h34-35H,1-33H2
Definition date:2020-06-12
Last modified:2022-04-08
Release date:2022-04-13
Identifier:3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxaoctatetracontane-1,48-diol
J59
J59
Name:Brimonidine
Formula:C11 H10 Br N5
SMILES:Brc1c(NC2=NCCN2)ccc3nccnc13
InChi:InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
Definition date:2021-04-09
Last modified:2022-04-08
Release date:2022-04-13
Identifier:5-bromanyl-~{N}-(4,5-dihydro-1~{H}-imidazol-2-yl)quinoxalin-6-amine
J5C
J5C
Name:Oxymetazoline
Formula:C16 H24 N2 O
SMILES:Cc1cc(c(O)c(C)c1CC2=NCCN2)C(C)(C)C
InChi:InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
Definition date:2021-04-09
Last modified:2022-04-08
Release date:2022-04-13
Identifier:6-~{tert}-butyl-3-(4,5-dihydro-1~{H}-imidazol-2-ylmethyl)-2,4-dimethyl-phenol
41Y
41Y
Name:2-fluoro-4-[(1R)-6-methoxy-1-methyl-2-{(1S)-1-[4-(propan-2-yl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-5-yl]-6-[(2-methylpropyl)amino]phenol
Formula:C32 H41 F N2 O2
SMILES:CC(C)c1ccc(cc1)C(C)N1CCc2c(ccc(OC)c2c2cc(F)c(O)c(NCC(C)C)c2)C1C
InChi:InChI=1S/C32H41FN2O2/c1-19(2)18-34-29-17-25(16-28(33)32(29)36)31-27-14-15-35(22(6)26(27)12-13-30(31)37-7)21(5)24-10-8-23(9-11-24)20(3)4/h8-13,16-17,19-22,34,36H,14-15,18H2,1-7H3/t21-,22+/m0/s1
Definition date:2021-07-07
Last modified:2022-04-08
Release date:2022-04-13
Identifier:2-fluoro-4-[(1R)-6-methoxy-1-methyl-2-{(1S)-1-[4-(propan-2-yl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-5-yl]-6-[(2-methylpropyl)amino]phenol
KKF
KKF
Name:8-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
Formula:C23 H21 Cl3 N2 O3
SMILES:Clc1ccc(cc1)/C=C/C(=O)N1CCC2(CC1)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)O2
InChi:InChI=1S/C23H21Cl3N2O3/c24-18-5-1-16(2-6-18)4-8-21(29)27-11-9-23(10-12-27)15-28(22(30)31-23)14-17-3-7-19(25)20(26)13-17/h1-8,13H,9-12,14-15H2/b8-4+
Definition date:2022-02-04
Last modified:2022-04-08
Release date:2022-04-13
Identifier:8-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
7OC
7OC
Name:[3-[(~{E})-octadec-10-enoyl]oxy-2-oxidanyl-propyl] (~{E})-octadec-10-enoate
Formula:C39 H72 O5
SMILES:CCCCCCCC=CCCCCCCCCC(=O)OC[CH](O)COC(=O)CCCCCCCCC=CCCCCCCC
InChi:InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,37,40H,3-14,19-36H2,1-2H3/b17-15+,18-16+
Definition date:2022-02-22
Last modified:2022-04-08
Release date:2022-04-13
Identifier:[3-[(~{E})-octadec-10-enoyl]oxy-2-oxidanyl-propyl] (~{E})-octadec-10-enoate
MX0
MX0
Name:(1R,6R,7R)-7-[(2R)-2-carboxypropanamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Formula:C13 H16 N2 O8
SMILES:O=C1N2C(=C(C)COC2C1(OC)NC(=O)C(C)C(=O)O)C(=O)O
InChi:InChI=1S/C13H16N2O8/c1-5-4-23-12-13(22-3,14-8(16)6(2)9(17)18)11(21)15(12)7(5)10(19)20/h6,12H,4H2,1-3H3,(H,14,16)(H,17,18)(H,19,20)/t6-,12-,13+/m1/s1
Definition date:2022-03-28
Last modified:2022-04-08
Release date:2022-04-13
Identifier:(1R,6R,7R)-7-[(2R)-2-carboxypropanamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
59S
59S
Name:(2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]pentanamide
Formula:C29 H42 N4 O6
SMILES:COc1ccc(C=CC(=O)N[CH](C(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCCNC2=O)C=O)cc1
InChi:InChI=1S/C29H42N4O6/c1-18(2)15-24(28(37)31-22(17-34)16-21-7-6-14-30-27(21)36)32-29(38)26(19(3)4)33-25(35)13-10-20-8-11-23(39-5)12-9-20/h8-13,17-19,21-22,24,26H,6-7,14-16H2,1-5H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b13-10+/t21-,22-,24-,26-/m0/s1
Definition date:2022-02-02
Last modified:2022-04-08
Release date:2022-04-13
Identifier:(2~{S})-2-[[(2~{S})-2-[[(~{E})-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]pentanamide

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数据于2024-11-06公开中

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