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7DW
7DW
Name:11-(4-fluorophenyl)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
Formula:C41 H72 F N O9
SMILES:Fc1ccc(cc1)CCCCCCCCCCC(=O)NC(COC2OC(C(O)C(O)C2O)CO)C(O)C(O)CCCCCCCCCCCCCC
InChi:InChI=1S/C41H72FNO9/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-34(45)37(47)33(30-51-41-40(50)39(49)38(48)35(29-44)52-41)43-36(46)24-21-18-15-12-11-13-16-19-22-31-25-27-32(42)28-26-31/h25-28,33-35,37-41,44-45,47-50H,2-24,29-30H2,1H3,(H,43,46)/t33-,34+,35+,37-,38-,39-,40+,41-/m0/s1
Definition date:2015-02-13
Last modified:2015-05-22
Release date:2015-05-27
Identifier:11-(4-fluorophenyl)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
CQ3
CQ3
Name:N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
Formula:C18 H22 Cl N5 O2
SMILES:CCC(=O)Nc1ccccc1Nc2nc(NC3CCOCC3)ncc2Cl
InChi:InChI=1S/C18H22ClN5O2/c1-2-16(25)22-14-5-3-4-6-15(14)23-17-13(19)11-20-18(24-17)21-12-7-9-26-10-8-12/h3-6,11-12H,2,7-10H2,1H3,(H,22,25)(H2,20,21,23,24)
Definition date:2015-04-13
Last modified:2015-05-22
Release date:2015-05-27
Identifier:N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
CQ6
CQ6
Name:7-ethylsulfonyl-N-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
Formula:C14 H22 N4 O3 S
SMILES:CC[S](=O)(=O)N1CCc2cnc(NC3CCOCC3)nc2C1
InChi:InChI=1S/C14H22N4O3S/c1-2-22(19,20)18-6-3-11-9-15-14(17-13(11)10-18)16-12-4-7-21-8-5-12/h9,12H,2-8,10H2,1H3,(H,15,16,17)
Definition date:2015-04-13
Last modified:2015-05-22
Release date:2015-05-27
Identifier:7-ethylsulfonyl-N-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
CQ8
CQ8
Name:2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N-methyl-benzamide
Formula:C18 H21 Cl N4 O2
SMILES:CNC(=O)c1ccccc1Nc2cc(NC3CCOCC3)ncc2Cl
InChi:InChI=1S/C18H21ClN4O2/c1-20-18(24)13-4-2-3-5-15(13)23-16-10-17(21-11-14(16)19)22-12-6-8-25-9-7-12/h2-5,10-12H,6-9H2,1H3,(H,20,24)(H2,21,22,23)
Definition date:2015-04-10
Last modified:2015-05-22
Release date:2015-05-27
Identifier:2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N-methyl-benzamide
3C9
3C9
Name:1-{(3S)-1-[(2-methylpropyl)sulfonyl]piperidin-3-yl}-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
Formula:C16 H24 N6 O3 S
SMILES:O=S(=O)(N3CCCC(NC(=O)Nc1nc2c(nc1)ncc2)C3)CC(C)C
InChi:InChI=1S/C16H24N6O3S/c1-11(2)10-26(24,25)22-7-3-4-12(9-22)19-16(23)21-14-8-18-15-13(20-14)5-6-17-15/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,17,18)(H2,19,20,21,23)/t12-/m0/s1
Definition date:2014-07-26
Last modified:2015-05-22
Release date:2015-05-27
Identifier:1-{(3S)-1-[(2-methylpropyl)sulfonyl]piperidin-3-yl}-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
49Y
49Y
Name:(4Z)-9-[(1R,2R)-2-decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]non-4-enamide
Formula:C46 H87 N O9
SMILES:O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCC=C/CCCCC2CC2CCCCCCCCCC
InChi:InChI=1S/C46H87NO9/c1-3-5-7-9-11-13-14-15-16-18-23-27-31-39(49)42(51)38(35-55-46-45(54)44(53)43(52)40(34-48)56-46)47-41(50)32-28-24-20-19-22-26-30-37-33-36(37)29-25-21-17-12-10-8-6-4-2/h20,24,36-40,42-46,48-49,51-54H,3-19,21-23,25-35H2,1-2H3,(H,47,50)/b24-20-/t36-,37-,38+,39+,40-,42+,43+,44+,45-,46+/m1/s1
Definition date:2015-02-18
Last modified:2015-05-22
Release date:2015-05-27
Identifier:(4Z)-9-[(1R,2R)-2-decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]non-4-enamide
4CE
4CE
Name:(2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
Formula:C30 H28 Cl2 N10 O4
SMILES:c1c(ccc2NC(C=C(c12)O)=O)c3c(nc(n3)C(NC(C=[C@H]c4cc(ccc4n5cnnn5)Cl)=O)CC(N6CCN(CC6)C)=O)Cl
InChi:InChI=1S/C30H28Cl2N10O4/c1-40-8-10-41(11-9-40)27(46)14-22(35-25(44)7-3-17-12-19(31)4-6-23(17)42-16-33-38-39-42)30-36-28(29(32)37-30)18-2-5-21-20(13-18)24(43)15-26(45)34-21/h2-7,12-13,15-16,22H,8-11,14H2,1H3,(H,35,44)(H,36,37)(H2,34,43,45)/b7-3+/t22-/m0/s1
Definition date:2015-02-27
Last modified:2015-05-22
Release date:2015-05-27
Identifier:(2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
4D5
4D5
Name:methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4-yl)-3-oxopropyl]-1H-imidazol-5-yl}phenyl)carbamate
Formula:C28 H27 Cl2 N9 O5
SMILES:c1(ccc(cc1)c2c(nc(n2)C(NC(=O)[C@H]=[C@H]c3cc(ccc3n4cnnn4)Cl)CC(=O)N5CCOCC5)Cl)NC(OC)=O
InChi:InChI=1S/C28H27Cl2N9O5/c1-43-28(42)32-20-6-2-17(3-7-20)25-26(30)35-27(34-25)21(15-24(41)38-10-12-44-13-11-38)33-23(40)9-4-18-14-19(29)5-8-22(18)39-16-31-36-37-39/h2-9,14,16,21H,10-13,15H2,1H3,(H,32,42)(H,33,40)(H,34,35)/b9-4+/t21-/m0/s1
Definition date:2015-03-03
Last modified:2015-05-22
Release date:2015-05-27
Identifier:methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4-yl)-3-oxopropyl]-1H-imidazol-5-yl}phenyl)carbamate
4ED
4ED
Name:5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole
Formula:C16 H14 N2 S
SMILES:c1ccncc1C=Cc3nc2cc(C)c(cc2s3)C
InChi:InChI=1S/C16H14N2S/c1-11-8-14-15(9-12(11)2)19-16(18-14)6-5-13-4-3-7-17-10-13/h3-10H,1-2H3/b6-5+
Definition date:2015-03-06
Last modified:2015-05-22
Release date:2015-05-27
Identifier:5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole
4GR
4GR
Name:methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
Formula:C29 H24 Cl2 N8 O3
SMILES:C(=O)(C=Cc1c(ccc(c1)Cl)n2cnnn2)NC(c3nc(c(Cl)n3)c4ccc(cc4)NC(OC)=O)Cc5ccccc5
InChi:InChI=1S/C29H24Cl2N8O3/c1-42-29(41)33-22-11-7-19(8-12-22)26-27(31)36-28(35-26)23(15-18-5-3-2-4-6-18)34-25(40)14-9-20-16-21(30)10-13-24(20)39-17-32-37-38-39/h2-14,16-17,23H,15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/b14-9+/t23-/m0/s1
Definition date:2015-03-18
Last modified:2015-05-22
Release date:2015-05-27
Identifier:methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
4KF
4KF
Name:(2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid
Formula:C17 H25 N O6
SMILES:c1c(OC)cc(cc1CNC(C(C(C(=O)O)C(CC)C)O)=O)OC
InChi:InChI=1S/C17H25NO6/c1-5-10(2)14(17(21)22)15(19)16(20)18-9-11-6-12(23-3)8-13(7-11)24-4/h6-8,10,14-15,19H,5,9H2,1-4H3,(H,18,20)(H,21,22)/t10-,14-,15+/m0/s1
Definition date:2015-03-27
Last modified:2015-05-22
Release date:2015-05-27
Identifier:(2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid
4L5
4L5
Name:2-methoxy-4-[6-(propan-2-ylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
Formula:C17 H19 N5 O2
SMILES:c1(ccc(C(N)=O)c(c1)OC)c3n2c(ccc(n2)NC(C)C)nc3
InChi:InChI=1S/C17H19N5O2/c1-10(2)20-15-6-7-16-19-9-13(22(16)21-15)11-4-5-12(17(18)23)14(8-11)24-3/h4-10H,1-3H3,(H2,18,23)(H,20,21)
Definition date:2015-04-07
Last modified:2015-05-22
Release date:2015-05-27
Identifier:2-methoxy-4-[6-(propan-2-ylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
JPL
JPL
Name:5-(cyclohexylmethyl)-2-(2,4-dichlorophenoxy)phenol
Formula:C19 H20 Cl2 O2
SMILES:c3(O)c(Oc1c(Cl)cc(cc1)Cl)ccc(CC2CCCCC2)c3
InChi:InChI=1S/C19H20Cl2O2/c20-15-7-9-18(16(21)12-15)23-19-8-6-14(11-17(19)22)10-13-4-2-1-3-5-13/h6-9,11-13,22H,1-5,10H2
Definition date:2008-12-30
Last modified:2015-05-19
Identifier:5-(cyclohexylmethyl)-2-(2,4-dichlorophenoxy)phenol
WHH
WHH
Name:4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid
Formula:C26 H22 F N3 O6
SMILES:O=C(O)c1ccc(cc1)CCOc4c(F)ccc3N=C(C(=O)NCc2cccc(OC)c2)NC(=O)c34
InChi:InChI=1S/C26H22FN3O6/c1-35-18-4-2-3-16(13-18)14-28-25(32)23-29-20-10-9-19(27)22(21(20)24(31)30-23)36-12-11-15-5-7-17(8-6-15)26(33)34/h2-10,13H,11-12,14H2,1H3,(H,28,32)(H,33,34)(H,29,30,31)
Definition date:2013-01-22
Last modified:2015-05-15
Release date:2015-05-20
Identifier:4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid
XPY
XPY
Name:5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C18 H21 F3 N8 O
SMILES:FC(F)(F)c1nn(cc1NC(=O)c2c3nc(ccn3nc2)NC4CCCCC4N)C
InChi:InChI=1S/C18H21F3N8O/c1-28-9-13(15(27-28)18(19,20)21)25-17(30)10-8-23-29-7-6-14(26-16(10)29)24-12-5-3-2-4-11(12)22/h6-9,11-12H,2-5,22H2,1H3,(H,24,26)(H,25,30)/t11-,12+/m0/s1
Definition date:2015-02-17
Last modified:2015-05-15
Release date:2015-05-20
Identifier:5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SI6
SI6
Name:(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
Formula:C16 H16 F2 N4 O S
SMILES:Fc1ccc(c(F)c1)C42N=C(SCC4CC(OC2)c3cnnc3)N
InChi:InChI=1S/C16H16F2N4OS/c17-11-1-2-12(13(18)4-11)16-8-23-14(9-5-20-21-6-9)3-10(16)7-24-15(19)22-16/h1-2,4-6,10,14H,3,7-8H2,(H2,19,22)(H,20,21)/t10-,14+,16-/m0/s1
Definition date:2015-01-26
Last modified:2015-05-15
Release date:2015-05-20
Identifier:(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
2UL
2UL
Name:3-[(2R)-2-{[(2R)-2-amino-2-phenylacetyl]amino}-2-(dihydroxyboranyl)ethyl]benzoic acid
Formula:C17 H19 B N2 O5
SMILES:O=C(O)c1cccc(c1)CC(B(O)O)NC(=O)C(N)c2ccccc2
InChi:InChI=1S/C17H19BN2O5/c19-15(12-6-2-1-3-7-12)16(21)20-14(18(24)25)10-11-5-4-8-13(9-11)17(22)23/h1-9,14-15,24-25H,10,19H2,(H,20,21)(H,22,23)/t14-,15+/m0/s1
Definition date:2014-02-10
Last modified:2015-05-15
Release date:2015-05-20
Identifier:3-[(2R)-2-{[(2R)-2-amino-2-phenylacetyl]amino}-2-(dihydroxyboranyl)ethyl]benzoic acid
2YV
2YV
Name:6-amino-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:C17 H16 N6 O
SMILES:O=C2c3cc1nc(nc1cc3N=C(N)N2)NCCc4ccccc4
InChi:InChI=1S/C17H16N6O/c18-16-20-12-9-14-13(8-11(12)15(24)23-16)21-17(22-14)19-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,19,21,22)(H3,18,20,23,24)
Definition date:2014-04-29
Last modified:2015-05-15
Release date:2015-05-20
Identifier:6-amino-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
2YW
2YW
Name:methyl 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoate
Formula:C19 H18 N6 O3
SMILES:O=C(OC)c1ccc(cc1)CCNc2nc4c(n2)cc3c(N=C(N)NC3=O)c4
InChi:InChI=1S/C19H18N6O3/c1-28-17(27)11-4-2-10(3-5-11)6-7-21-19-23-14-8-12-13(9-15(14)24-19)22-18(20)25-16(12)26/h2-5,8-9H,6-7H2,1H3,(H2,21,23,24)(H3,20,22,25,26)
Definition date:2014-04-29
Last modified:2015-05-15
Release date:2015-05-20
Identifier:methyl 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoate
2YX
2YX
Name:4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzonitrile
Formula:C18 H15 N7 O
SMILES:N#Cc1ccc(cc1)CCNc2nc4c(n2)cc3c(N=C(N)NC3=O)c4
InChi:InChI=1S/C18H15N7O/c19-9-11-3-1-10(2-4-11)5-6-21-18-23-14-7-12-13(8-15(14)24-18)22-17(20)25-16(12)26/h1-4,7-8H,5-6H2,(H2,21,23,24)(H3,20,22,25,26)
Definition date:2014-04-29
Last modified:2015-05-15
Release date:2015-05-20
Identifier:4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzonitrile
2YY
2YY
Name:4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoic acid
Formula:C18 H16 N6 O3
SMILES:O=C(O)c1ccc(cc1)CCNc2nc4c(n2)cc3c(N=C(N)NC3=O)c4
InChi:InChI=1S/C18H16N6O3/c19-17-21-12-8-14-13(7-11(12)15(25)24-17)22-18(23-14)20-6-5-9-1-3-10(4-2-9)16(26)27/h1-4,7-8H,5-6H2,(H,26,27)(H2,20,22,23)(H3,19,21,24,25)
Definition date:2014-04-29
Last modified:2015-05-15
Release date:2015-05-20
Identifier:4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoic acid
30U
30U
Name:4-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
Formula:C15 H14 N4 O4 S
SMILES:O=S(=O)(O)c1ccc(cc1)COc3c2c(nc(nc2N)N)ccc3
InChi:InChI=1S/C15H14N4O4S/c16-14-13-11(18-15(17)19-14)2-1-3-12(13)23-8-9-4-6-10(7-5-9)24(20,21)22/h1-7H,8H2,(H,20,21,22)(H4,16,17,18,19)
Definition date:2014-05-15
Last modified:2015-05-15
Release date:2015-05-20
Identifier:4-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
31G
31G
Name:3-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
Formula:C15 H14 N4 O4 S
SMILES:O=S(=O)(O)c1cccc(c1)COc3c2c(nc(nc2N)N)ccc3
InChi:InChI=1S/C15H14N4O4S/c16-14-13-11(18-15(17)19-14)5-2-6-12(13)23-8-9-3-1-4-10(7-9)24(20,21)22/h1-7H,8H2,(H,20,21,22)(H4,16,17,18,19)
Definition date:2014-05-16
Last modified:2015-05-15
Release date:2015-05-20
Identifier:3-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
355
355
Name:trans-N-benzyl-4-({1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl}methyl)cyclohexanecarboxamide
Formula:C33 H33 N5 O4
SMILES:O=C(NCc1ccccc1)C2CCC(CC2)CN4C(=O)c3c(cccc3)N(C4=O)CC=5N=C6C=CC=C(N6C(=O)C=5)C
InChi:InChI=1S/C33H33N5O4/c1-22-8-7-13-29-35-26(18-30(39)38(22)29)21-36-28-12-6-5-11-27(28)32(41)37(33(36)42)20-24-14-16-25(17-15-24)31(40)34-19-23-9-3-2-4-10-23/h2-13,18,24-25H,14-17,19-21H2,1H3,(H,34,40)/t24-,25-
Definition date:2014-06-18
Last modified:2015-05-15
Release date:2015-05-20
Identifier:trans-N-benzyl-4-({1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl}methyl)cyclohexanecarboxamide
MD9
MD9
Name:Magnesium deuteroporphyrin IX
Formula:C30 H28 Mg N4 O4
SMILES:O=C(O)CCC=1C2=Cc4c(c(c3C=C5C=C(C=6C=C7C=C(C8=CC(C=1C)=N2[Mg](n34)(N5=6)N78)C)C)C)CCC(=O)O
InChi:InChI=1S/C30H30N4O4.Mg/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20
Definition date:2015-01-29
Last modified:2015-05-15
Release date:2015-05-20
Identifier:[3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]magnesium

223532

数据于2024-08-07公开中

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