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JXY
JXY
表記:(2~{S})-2-(4-hydroxyphenyl)-6,8-dimethyl-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one
組成式:C17 H16 O5
SMILES:Cc1c(O)c(C)c2O[CH](CC(=O)c2c1O)c3ccc(O)cc3
InChi:InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1
別名:Farrerol
定義日:2022-09-01
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:(2~{S})-2-(4-hydroxyphenyl)-6,8-dimethyl-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one
3ZI
3ZI
表記:(3~{S},8~{a}~{S})-3-[(7-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
組成式:C16 H16 F N3 O2
SMILES:Fc1cccc2c(C[CH]3NC(=O)[CH]4CCCN4C3=O)c[nH]c12
InChi:InChI=1S/C16H16FN3O2/c17-11-4-1-3-10-9(8-18-14(10)11)7-12-16(22)20-6-2-5-13(20)15(21)19-12/h1,3-4,8,12-13,18H,2,5-7H2,(H,19,21)/t12-,13-/m0/s1
定義日:2022-12-19
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:(3~{S},8~{a}~{S})-3-[(7-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
O9C
O9C
表記:8-morpholin-4-yl-2-pyridin-3-yl-[1,3]oxazolo[5,4-f]quinoxaline
組成式:C18 H15 N5 O2
SMILES:C1CN(CCO1)c2cnc3ccc4nc(oc4c3n2)c5cccnc5
InChi:InChI=1S/C18H15N5O2/c1-2-12(10-19-5-1)18-21-14-4-3-13-16(17(14)25-18)22-15(11-20-13)23-6-8-24-9-7-23/h1-5,10-11H,6-9H2
定義日:2022-08-31
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:8-morpholin-4-yl-2-pyridin-3-yl-[1,3]oxazolo[5,4-f]quinoxaline
O9L
O9L
表記:2-pyridin-3-yl-8-thiomorpholin-4-yl-[1,3]oxazolo[5,4-f]quinoxaline
組成式:C18 H15 N5 O S
SMILES:C1CN(CCS1)c2cnc3ccc4nc(oc4c3n2)c5cccnc5
InChi:InChI=1S/C18H15N5OS/c1-2-12(10-19-5-1)18-21-14-4-3-13-16(17(14)24-18)22-15(11-20-13)23-6-8-25-9-7-23/h1-5,10-11H,6-9H2
定義日:2022-08-31
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:2-pyridin-3-yl-8-thiomorpholin-4-yl-[1,3]oxazolo[5,4-f]quinoxaline
OE9
OE9
表記:[methyl 9-ethenyl-14-ethyl-3-(3-methoxy-3-oxopropyl)-4,8,13,18-tetramethyl-20-oxophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc
組成式:C36 H36 N4 O5 Zn
SMILES:O=C(OC)CCC1C(C)C2=Cc3c(C)c(C=C)c4C=C5C(C)=C(CC)C=6C=C7C(C)=C8C(=O)C(C9=C8N7[Zn](N2=C91)(n34)N5=6)C(=O)OC
InChi:InChI=1S/C36H37N4O5.Zn/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23
定義日:2022-04-27
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:[methyl 9-ethenyl-14-ethyl-3-(3-methoxy-3-oxopropyl)-4,8,13,18-tetramethyl-20-oxophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc
OI9
OI9
表記:Streptothricin F
組成式:C19 H34 N8 O8
SMILES:NCCCC(N)CC(=O)NC1C(O)C(OC(N)=O)C(CO)OC1NC=1NC2C(N=1)C(=O)NCC2O
InChi:InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1
定義日:2022-05-03
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:4-O-carbamoyl-2-deoxy-2-[(3S)-3,6-diaminohexanamido]-N-[(3aS,7R,7aS)-7-hydroxy-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl]-beta-D-gulopyranosylamine
OIY
OIY
表記:Streptothricin D
組成式:C31 H58 N12 O10
SMILES:NCCCC(N)CC(=O)NCCCC(N)CC(=O)NCCCC(N)CC(=O)NC1C(O)C(OC(N)=O)C(CO)OC1NC=1NC2C(N=1)C(=O)NCC2O
InChi:InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31/h15-19,23-27,29,44-45,49H,1-14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,39,50)(H,40,48)(H2,41,42,43)/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,29+/m0/s1
定義日:2022-05-03
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:2-[(3S)-3-amino-6-{(3S)-3-amino-6-[(3S)-3,6-diaminohexanamido]hexanamido}hexanamido]-4-O-carbamoyl-2-deoxy-N-[(3aS,7R,7aS)-7-hydroxy-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl]-beta-D-gulopyranosylamine
OLR
OLR
表記:6-[(1~{S})-1-[1-[5-(2-hydroxyethyloxy)pyridin-2-yl]pyrazol-3-yl]ethyl]-3~{H}-1,3-benzothiazol-2-one
組成式:C19 H18 N4 O3 S
SMILES:C[CH](c1ccc2NC(=O)Sc2c1)c3ccn(n3)c4ccc(OCCO)cn4
InChi:InChI=1S/C19H18N4O3S/c1-12(13-2-4-16-17(10-13)27-19(25)21-16)15-6-7-23(22-15)18-5-3-14(11-20-18)26-9-8-24/h2-7,10-12,24H,8-9H2,1H3,(H,21,25)/t12-/m0/s1
定義日:2022-09-14
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:6-[(1~{S})-1-[1-[5-(2-hydroxyethyloxy)pyridin-2-yl]pyrazol-3-yl]ethyl]-3~{H}-1,3-benzothiazol-2-one
3I5
3I5
表記:(3~{S},8~{a}~{S})-3-[(5-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
組成式:C16 H16 F N3 O2
SMILES:Fc1ccc2[nH]cc(C[CH]3NC(=O)[CH]4CCCN4C3=O)c2c1
InChi:InChI=1S/C16H16FN3O2/c17-10-3-4-12-11(7-10)9(8-18-12)6-13-16(22)20-5-1-2-14(20)15(21)19-13/h3-4,7-8,13-14,18H,1-2,5-6H2,(H,19,21)/t13-,14-/m0/s1
定義日:2022-12-19
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:(3~{S},8~{a}~{S})-3-[(5-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
3CI
3CI
表記:1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-phenylethyl]indole-3-carboxamide
組成式:C28 H28 N6 O2
SMILES:CC(C)C(=O)Nc1nn2ccc(cc2n1)c3ccc4n(C)cc(C(=O)N[CH](C)c5ccccc5)c4c3
InChi:InChI=1S/C28H28N6O2/c1-17(2)26(35)31-28-30-25-15-21(12-13-34(25)32-28)20-10-11-24-22(14-20)23(16-33(24)4)27(36)29-18(3)19-8-6-5-7-9-19/h5-18H,1-4H3,(H,29,36)(H,31,32,35)/t18-/m0/s1
定義日:2021-07-12
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-~{N}-[(1~{S})-1-phenylethyl]indole-3-carboxamide
S0R
S0R
表記:(2S)-2-benzamido-4-methyl-pentanoic acid
組成式:C13 H17 N O3
SMILES:CC(C)C[CH](NC(=O)c1ccccc1)C(O)=O
InChi:InChI=1S/C13H17NO3/c1-9(2)8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1
定義日:2023-04-07
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:(2~{S})-2-benzamido-4-methyl-pentanoic acid
DYO
DYO
表記:3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloranyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-oxidanyl-piperidin-4-yl]methyl]-2-methyl-pyrazolo[4,3-d]pyrimidin-7-one
組成式:C28 H29 Cl N8 O3
SMILES:Cn1nc2C(=O)N(CC3(O)CCN(CC3)Cc4ccc(cc4Cl)c5nocn5)C=Nc2c1c6ccc(CN)cc6
InChi:InChI=1S/C28H29ClN8O3/c1-35-25(19-4-2-18(13-30)3-5-19)23-24(33-35)27(38)37(16-31-23)15-28(39)8-10-36(11-9-28)14-21-7-6-20(12-22(21)29)26-32-17-40-34-26/h2-7,12,16-17,39H,8-11,13-15,30H2,1H3
定義日:2022-04-16
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloranyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-oxidanyl-piperidin-4-yl]methyl]-2-methyl-pyrazolo[4,3-d]pyrimidin-7-one
EEI
EEI
表記:5,7-dimethyl-2-[(1-methyl-4-phenyl-imidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
組成式:C19 H19 N5 S
SMILES:Cn1cc(nc1SCc2cn3c(C)cc(C)nc3n2)c4ccccc4
InChi:InChI=1S/C19H19N5S/c1-13-9-14(2)24-10-16(21-18(24)20-13)12-25-19-22-17(11-23(19)3)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3
定義日:2022-01-05
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:5,7-dimethyl-2-[(1-methyl-4-phenyl-imidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
EFJ
EFJ
表記:2-(1~{H}-benzimidazol-2-ylsulfanylmethyl)-3-bromanyl-5,7-dimethyl-imidazo[1,2-a]pyrimidine
組成式:C16 H14 Br N5 S
SMILES:Cc1cc(C)n2c(Br)c(CSc3[nH]c4ccccc4n3)nc2n1
InChi:InChI=1S/C16H14BrN5S/c1-9-7-10(2)22-14(17)13(19-15(22)18-9)8-23-16-20-11-5-3-4-6-12(11)21-16/h3-7H,8H2,1-2H3,(H,20,21)
定義日:2022-01-05
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:2-(1~{H}-benzimidazol-2-ylsulfanylmethyl)-3-bromanyl-5,7-dimethyl-imidazo[1,2-a]pyrimidine
EHI
EHI
表記:8-methyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine
組成式:C19 H19 N5
SMILES:Cn1cc(nc1CCc2nn3cccc(C)c3n2)c4ccccc4
InChi:InChI=1S/C19H19N5/c1-14-7-6-12-24-19(14)21-17(22-24)10-11-18-20-16(13-23(18)2)15-8-4-3-5-9-15/h3-9,12-13H,10-11H2,1-2H3
定義日:2022-01-05
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:8-methyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine
EIH
EIH
表記:2-[(1-methyl-4-phenyl-imidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine
組成式:C17 H15 N5 S
SMILES:Cn1cc(nc1CSc2nn3ccccc3n2)c4ccccc4
InChi:InChI=1S/C17H15N5S/c1-21-11-14(13-7-3-2-4-8-13)18-16(21)12-23-17-19-15-9-5-6-10-22(15)20-17/h2-11H,12H2,1H3
定義日:2022-01-06
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:2-[(1-methyl-4-phenyl-imidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine
IQR
IQR
表記:4-[3-(2-azanylpyrimidin-4-yl)-1~{H}-indol-5-yl]-2-methyl-but-3-yn-2-ol
組成式:C17 H16 N4 O
SMILES:CC(C)(O)C#Cc1ccc2[nH]cc(c3ccnc(N)n3)c2c1
InChi:InChI=1S/C17H16N4O/c1-17(2,22)7-5-11-3-4-14-12(9-11)13(10-20-14)15-6-8-19-16(18)21-15/h3-4,6,8-10,20,22H,1-2H3,(H2,18,19,21)
定義日:2022-04-07
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:4-[3-(2-azanylpyrimidin-4-yl)-1~{H}-indol-5-yl]-2-methyl-but-3-yn-2-ol
IQY
IQY
表記:1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-ethyl-pent-1-yn-3-ol
組成式:C22 H24 N4 O
SMILES:CCC(O)(CC)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1
InChi:InChI=1S/C22H24N4O/c1-3-22(27,4-2)11-10-14-8-9-17-16(12-14)19-18(25-17)7-5-6-15-13-24-21(23)26-20(15)19/h8-9,12-13,25,27H,3-7H2,1-2H3,(H2,23,24,26)
定義日:2022-04-07
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-ethyl-pent-1-yn-3-ol
IRD
IRD
表記:(3~{S})-1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-methyl-pent-1-yn-3-ol
組成式:C21 H22 N4 O
SMILES:CC[C](C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1
InChi:InChI=1S/C21H22N4O/c1-3-21(2,26)10-9-13-7-8-16-15(11-13)18-17(24-16)6-4-5-14-12-23-20(22)25-19(14)18/h7-8,11-12,24,26H,3-6H2,1-2H3,(H2,22,23,25)/t21-/m0/s1
定義日:2022-04-07
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:(3~{S})-1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-methyl-pent-1-yn-3-ol
IU0
IU0
表記:(1~{R},9~{R},10~{S})-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-10-ol
組成式:C11 H13 N O2
SMILES:O[CH]1CO[CH]2C[CH]1Nc3ccccc23
InChi:InChI=1S/C11H13NO2/c13-10-6-14-11-5-9(10)12-8-4-2-1-3-7(8)11/h1-4,9-13H,5-6H2/t9-,10-,11-/m1/s1
定義日:2022-04-12
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:(1~{R},9~{R},10~{S})-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-10-ol
IU9
IU9
表記:N-(2-chloranyl-4-fluoranyl-phenyl)-2-selanyl-benzamide
組成式:C13 H9 Cl F N O Se
SMILES:Fc1ccc(NC(=O)c2ccccc2[SeH])c(Cl)c1
InChi:InChI=1S/C13H9ClFNOSe/c14-10-7-8(15)5-6-11(10)16-13(17)9-3-1-2-4-12(9)18/h1-7,18H,(H,16,17)
定義日:2022-04-13
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:~{N}-(2-chloranyl-4-fluoranyl-phenyl)-2-selanyl-benzamide
IYE
IYE
表記:[9-[2-carboxy-5-[2-[2-[4-(trifluoromethylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
組成式:C34 H40 F3 N4 O8 S
SMILES:CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCN[S](=O)(=O)C(F)(F)F)=[N+](C)C)c1
InChi:InChI=1S/C34H39F3N4O8S/c1-40(2)23-8-11-26-29(20-23)49-30-21-24(41(3)4)9-12-27(30)31(26)28-19-22(7-10-25(28)33(43)44)32(42)38-14-16-48-18-17-47-15-6-5-13-39-50(45,46)34(35,36)37/h7-12,19-21,39H,5-6,13-18H2,1-4H3,(H-,38,42,43,44)/p+1
定義日:2022-04-20
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:[9-[2-carboxy-5-[2-[2-[4-(trifluoromethylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
IYU
IYU
表記:[9-[2-carboxy-5-[2-[2-[4-(methylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
組成式:C34 H43 N4 O8 S
SMILES:CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCN[S](C)(=O)=O)=[N+](C)C)c1
InChi:InChI=1S/C34H42N4O8S/c1-37(2)24-9-12-27-30(21-24)46-31-22-25(38(3)4)10-13-28(31)32(27)29-20-23(8-11-26(29)34(40)41)33(39)35-15-17-45-19-18-44-16-7-6-14-36-47(5,42)43/h8-13,20-22,36H,6-7,14-19H2,1-5H3,(H-,35,39,40,41)/p+1
定義日:2022-04-20
最終更新日:2023-04-14
公開日:2023-04-19
識別子（ID）:[9-[2-carboxy-5-[2-[2-[4-(methylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
C9F
C9F
表記:Diltiazem
組成式:C22 H26 N2 O4 S
SMILES:COc1ccc(cc1)[CH]2Sc3ccccc3N(CCN(C)C)C(=O)[CH]2OC(C)=O
InChi:InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
定義日:2019-04-18
最終更新日:2023-04-10
公開日:2019-06-12
識別子（ID）:[(2~{S},3~{S})-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate
Y3Z
Y3Z
表記:(10aM)-6-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione
組成式:C26 H21 N O10 S2
SMILES:Oc1cc(ccc1O)S(=O)(=O)c1ccc(cc1)CCN1c2cc(O)c(O)cc2c2cc(O)c(O)cc2S1(=O)=O
InChi:InChI=1S/C26H21NO10S2/c28-20-6-5-16(9-21(20)29)38(34,35)15-3-1-14(2-4-15)7-8-27-19-12-24(32)22(30)10-17(19)18-11-23(31)25(33)13-26(18)39(27,36)37/h1-6,9-13,28-33H,7-8H2
定義日:2023-01-03
最終更新日:2023-04-07
公開日:2023-04-12
識別子（ID）:(10aM)-6-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione

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件を2024-09-11に公開中

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