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33Y
33Y
Name:1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
Formula:C25 H24 F2 N2 O3
SMILES:Fc1ccc(cc1F)C(=O)N4C=C(c3c(c2ccccc2n3)C(C4)(C)C)C(=O)OC(C)C
InChi:InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
Definition date:2009-01-06
Last modified:2011-06-04
Identifier:1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
34T
34T
Name:(3R)-8-(dioxidosulfanyl)-3-methyl-1,2,3,4-tetrahydroquinoline
Formula:C10 H13 N O2 S
SMILES:C[CH]1CNc2c(C1)cccc2[SH](=O)=O
InChi:InChI=1S/C10H13NO2S/c1-7-5-8-3-2-4-9(14(12)13)10(8)11-6-7/h2-4,7,11,14H,5-6H2,1H3/t7-/m1/s1
Definition date:2008-10-31
Last modified:2011-06-04
Identifier:(3R)-8-hydrosulfonyl-3-methyl-1,2,3,4-tetrahydroquinoline
170
170
Name:(2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-TETRAZOL-1-YL)BENZYL]ACETAMIDE
Formula:C21 H17 Cl2 F2 N9 O3
SMILES:[O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(C2=O)CC(=O)NCc3cc(Cl)ccc3n4nnnc4
InChi:InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)
Definition date:2004-03-19
Last modified:2011-06-04
Identifier:2-[6-chloro-3-{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino}-2-oxopyrazin-1(2H)-yl]-N-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]acetamide
35G
35G
Name:GUANOSINE-3',5'-MONOPHOSPHATE
Formula:C10 H12 N5 O7 P
SMILES:O=C4NC(=Nc1c4ncn1C3OC2COP(=O)(OC2C3O)O)N
InChi:InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:2-amino-9-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one
17M
17M
Name:17-METHYL-17-ALPHA-DIHYDROEQUILENIN
Formula:C19 H22 O2
SMILES:Oc2ccc1c3c(ccc1c2)C4CCC(O)(C4(CC3)C)C
InChi:InChI=1S/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3/t17-,18-,19+/m0/s1
Definition date:2005-09-29
Last modified:2011-06-04
Identifier:(13alpha,17beta)-17-methylestra-1(10),2,4,6,8-pentaene-3,17-diol
361
361
Name:(7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine
Formula:C16 H13 F3 N4
SMILES:Fc1cc(c(F)cc1F)C4Cc3nc2cnccc2n3CC4N
InChi:InChI=1S/C16H13F3N4/c17-10-5-12(19)11(18)3-8(10)9-4-16-22-14-6-21-2-1-15(14)23(16)7-13(9)20/h1-3,5-6,9,13H,4,7,20H2/t9-,13+/m1/s1
Definition date:2009-05-05
Last modified:2011-06-04
Identifier:(7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine
36A
36A
Name:(S)-2-amino-4-(((2S,3S,4R,5R)-5-(6-(3-chlorobenzylamino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methylthio)butanoic acid
Formula:C21 H25 Cl N6 O5 S
SMILES:O=C(O)C(N)CCSCC4OC(n2cnc1c(ncnc12)NCc3cccc(Cl)c3)C(O)C4O
InChi:InChI=1S/C21H25ClN6O5S/c22-12-3-1-2-11(6-12)7-24-18-15-19(26-9-25-18)28(10-27-15)20-17(30)16(29)14(33-20)8-34-5-4-13(23)21(31)32/h1-3,6,9-10,13-14,16-17,20,29-30H,4-5,7-8,23H2,(H,31,32)(H,24,25,26)/t13-,14+,16+,17+,20+/m0/s1
Definition date:2010-11-01
Last modified:2011-06-04
Identifier:(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-{6-[(3-chlorobenzyl)amino]-9H-purin-9-yl}-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name)
B80
B80
Name:N-{3-[(6S)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
Formula:C22 H23 F N4 O6 S2
SMILES:Fc1ccc(cc1)CN4C(=O)C(C3=Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)N3)=C(O)CC4CC
InChi:InChI=1S/C22H23FN4O6S2/c1-3-16-11-18(28)20(22(29)27(16)12-13-4-6-14(23)7-5-13)21-24-17-9-8-15(25-34(2,30)31)10-19(17)35(32,33)26-21/h4-10,16,25,28H,3,11-12H2,1-2H3,(H,24,26)/t16-/m0/s1
Definition date:2009-07-29
Last modified:2011-06-04
Identifier:N-{3-[(6S)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
1AG
1AG
Name:(2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Formula:C23 H38 O4
SMILES:O=C(OCC(O)CO)CCCC=C/CC=C/CC=C/CC=C/CCCCC
InChi:InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1
Definition date:2010-04-13
Last modified:2011-06-04
Identifier:(2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
B93
B93
Name:(3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid
Formula:C29 H35 N7 O7
SMILES:CC(=O)[CH](CC(O)=O)NC(=O)[CH]1C=C(CC2CCCCC2)CN3N1C(=O)N(CCNC(=O)c4ccc5[nH]cnc5c4)C3=O
InChi:InChI=1S/C29H35N7O7/c1-17(37)22(14-25(38)39)33-27(41)24-12-19(11-18-5-3-2-4-6-18)15-35-28(42)34(29(43)36(24)35)10-9-30-26(40)20-7-8-21-23(13-20)32-16-31-21/h7-8,12-13,16,18,22,24H,2-6,9-11,14-15H2,1H3,(H,30,40)(H,31,32)(H,33,41)(H,38,39)/t22-,24-/m0/s1
Definition date:2009-11-05
Last modified:2011-06-04
Identifier:(3S)-3-[[(8S)-2-[2-(1H-benzimidazol-5-ylcarbonylamino)ethyl]-6-(cyclohexylmethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]carbonylamino]-4-oxo-pentanoic acid
B94
B94
Name:(3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid
Formula:C26 H30 Cl N5 O9
SMILES:CC(=O)[CH](CC(O)=O)NC(=O)[CH]1C=C[CH](CCNC(=O)Cc2ccc(Cl)cc2)N3N1C(=O)N(CCCC(O)=O)C3=O
InChi:InChI=1S/C26H30ClN5O9/c1-15(33)19(14-23(37)38)29-24(39)20-9-8-18(10-11-28-21(34)13-16-4-6-17(27)7-5-16)31-25(40)30(26(41)32(20)31)12-2-3-22(35)36/h4-9,18-20H,2-3,10-14H2,1H3,(H,28,34)(H,29,39)(H,35,36)(H,37,38)/t18-,19-,20-/m0/s1
Definition date:2009-11-05
Last modified:2011-06-04
Identifier:(3S)-3-[[(5R,8S)-5-[2-[2-(4-chlorophenyl)ethanoylamino]ethyl]-2-(4-hydroxy-4-oxo-butyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]carbonylamino]-4-oxo-pentanoic acid
B97
B97
Name:(10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one
Formula:C21 H18 N4 O S
SMILES:O=C3NC(CNc2c4c1ccc(nc1ccc4sc23)c5ccc(nc5)C)C
InChi:InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1
Definition date:2009-01-28
Last modified:2011-06-04
Identifier:(10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one
B98
B98
Name:(3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one
Formula:C13 H15 N3 O2 S
SMILES:O=C2NC(CNc1c3cc(OC)ccc3sc12)CN
InChi:InChI=1S/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/t7-/m1/s1
Definition date:2009-01-28
Last modified:2011-06-04
Identifier:(3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one
1C2
1C2
Name:3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
Formula:C16 H23 N3 O6 S
SMILES:O=S(=O)(O)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C(C(=O)NC)C2
InChi:InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m0/s1
Definition date:2005-12-02
Last modified:2011-06-04
Identifier:[(3S)-2-(tert-butoxycarbonyl)-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid
BAP
BAP
Name:1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
Formula:C20 H16 O3
SMILES:OC5c2c(c1ccc4c3c1c(c2)ccc3ccc4)CC(O)C5O
InChi:InChI=1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(7R,8R,9R)-7,8,9,10-tetrahydrobenzo[pqr]tetraphene-7,8,9-triol
1CE
1CE
Name:3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
Formula:C12 H12 N6 O S
SMILES:O=C1c3c4c(sc3N=CN1Cc2nnnn2)CCCC4
InChi:InChI=1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)
Definition date:2009-02-03
Last modified:2011-06-04
Identifier:3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
LG0
LG0
Name:1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
Formula:C28 H29 F3 N4 O2
SMILES:FC(F)(F)c6nn(c1ccc(OC)cc1)c5C(=O)N(c2ccc(cc2)C3(CC3)CN4CCCC4)CCc56
InChi:InChI=1S/C28H29F3N4O2/c1-37-22-10-8-21(9-11-22)35-24-23(25(32-35)28(29,30)31)12-17-34(26(24)36)20-6-4-19(5-7-20)27(13-14-27)18-33-15-2-3-16-33/h4-11H,2-3,12-18H2,1H3
Definition date:2008-04-21
Last modified:2011-06-04
Identifier:1-(4-methoxyphenyl)-6-{4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl}-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one
LG2
LG2
Name:6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)CYCLOPROPYL]PYRIDINE-3-CARBOXYLIC ACID
Formula:C24 H29 N O2
SMILES:O=C(O)c1cnc(cc1)C4(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC4
InChi:InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
Definition date:2001-03-23
Last modified:2011-06-04
Identifier:6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid
LG6
LG6
Name:L-GULURONIC ACID 6-PHOSPHATE
Formula:C6 H13 O10 P
SMILES:O=P(O)(O)OCC(O)C(O)C(O)C(O)C(=O)O
InChi:InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,4-,5-/m0/s1
Definition date:2002-02-06
Last modified:2011-06-04
Identifier:6-O-phosphono-L-gulonic acid
LG7
LG7
Name:4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE
Formula:C17 H13 N3 O3
SMILES:N#Cc1c4c(c(cc1)N2C(=O)C3N(C2=O)CCC3O)cccc4
InChi:InChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14-15,21H,7-8H2/t14-,15+/m1/s1
Definition date:2006-09-28
Last modified:2011-06-04
Identifier:4-[(7R,7aS)-7-hydroxy-1,3-dioxotetrahydro-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]naphthalene-1-carbonitrile
LG8
LG8
Name:3-(8-DIMETHYLAMINOMETHYL-6,7,8,9-TETRAHYDRO-PYRIDO[1,2-A]INDOL-10-YL)-4-(1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE
Formula:C28 H28 N4 O2
SMILES:O=C3C(=C1C=[N+](c2ccccc12)C)C(C(=O)N3)=C5c4ccccc4[N+]6=C5CC(CN(C)C)CC6
InChi:InChI=1S/C28H27N4O2/c1-30(2)15-17-12-13-32-22-11-7-5-9-19(22)24(23(32)14-17)26-25(27(33)29-28(26)34)20-16-31(3)21-10-6-4-8-18(20)21/h4-11,16-17H,12-15H2,1-3H3/q+1/p+1/b25-20+,26-24+/t17-/m1/s1
Definition date:2007-01-16
Last modified:2011-06-04
Identifier:(8R,10E)-8-[(dimethylamino)methyl]-10-[(4Z)-4-(1-methyl-3H-indolium-3-ylidene)-2,5-dioxopyrrolidin-3-ylidene]-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]indolium
BC
BC
Name:BENZO[G]CHRYSENE
Formula:C22 H18 O3
SMILES:OC5c1c(c3c(cc1)c2ccccc2c4ccccc34)CC(O)C5O
InChi:InChI=1S/C22H18O3/c23-19-11-18-17(21(24)22(19)25)10-9-16-14-7-2-1-5-12(14)13-6-3-4-8-15(13)20(16)18/h1-10,19,21-25H,11H2/t19-,21-,22-/m0/s1
Definition date:1999-08-17
Last modified:2011-06-04
Identifier:(11S,12S,13S)-11,12,13,14-tetrahydrobenzo[g]chrysene-11,12,13-triol
1DM
1DM
Name:N-(2-MORPHOLIN-4-YL-1-MORPHOLIN-4-YLMETHYL-ETHYL)-3-NITRO-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE
Formula:C24 H36 N4 O11
SMILES:[O-][N+](=O)c4cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NC(CN2CCOCC2)CN3CCOCC3)c4
InChi:InChI=1S/C24H36N4O11/c29-14-19-20(30)21(31)22(32)24(39-19)38-18-10-15(9-17(11-18)28(34)35)23(33)25-16(12-26-1-5-36-6-2-26)13-27-3-7-37-8-4-27/h9-11,16,19-22,24,29-32H,1-8,12-14H2,(H,25,33)/t19-,20+,21+,22-,24+/m1/s1
Definition date:2003-07-17
Last modified:2011-06-04
Identifier:3-(alpha-D-galactopyranosyloxy)-N-[2-morpholin-4-yl-1-(morpholin-4-ylmethyl)ethyl]-5-nitrobenzamide
BCA
BCA
Name:4-HYDROXYBENZOYL COENZYME A
Formula:C28 H40 N7 O18 P3 S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)c4ccc(O)cc4
InChi:InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:S-{(9R,13S,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} 4-hydroxybenzenecarbothioate (non-preferred name)
LGS
LGS
Name:(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
Formula:C15 H28 N2 O5
SMILES:N(=C1OCC2N1C(O)C(O)C(O)C2O)CCCCCCCC
InChi:InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11-,12+,13-,14+/m1/s1
Definition date:2009-02-24
Last modified:2011-06-04
Identifier:(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

223532

数据于2024-08-07公开中

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