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E7H
E7H
表記:4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-1~{H}-indole-2-carboxamide
組成式:C20 H24 N4 O2
SMILES:NC(=O)c1[nH]c2cccc(NC(=O)C34C[CH]5C[CH](CC(N)(C5)C3)C4)c2c1
InChi:InChI=1S/C20H24N4O2/c21-17(25)16-5-13-14(23-16)2-1-3-15(13)24-18(26)19-6-11-4-12(7-19)9-20(22,8-11)10-19/h1-3,5,11-12,23H,4,6-10,22H2,(H2,21,25)(H,24,26)/t11-,12+,19+,20-
定義日:2018-02-26
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-1~{H}-indole-2-carboxamide
E7W
E7W
表記:(1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
組成式:C22 H25 N5 O2
SMILES:NCc1cccc(Nc2nc(N[CH]3CCCC[CH]3C(O)=O)nc4ccccc24)c1
InChi:InChI=1S/C22H25N5O2/c23-13-14-6-5-7-15(12-14)24-20-16-8-1-3-10-18(16)25-22(27-20)26-19-11-4-2-9-17(19)21(28)29/h1,3,5-8,10,12,17,19H,2,4,9,11,13,23H2,(H,28,29)(H2,24,25,26,27)/t17-,19+/m1/s1
定義日:2018-02-27
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:(1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
E82
E82
表記:3-[3-(aminomethyl)phenyl]-~{N}-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
組成式:C24 H24 N2 O
SMILES:NCc1cccc(c1)c2cccc(c2)C(=O)N[CH]3CCCc4ccccc34
InChi:InChI=1S/C24H24N2O/c25-16-17-6-3-9-19(14-17)20-10-4-11-21(15-20)24(27)26-23-13-5-8-18-7-1-2-12-22(18)23/h1-4,6-7,9-12,14-15,23H,5,8,13,16,25H2,(H,26,27)/t23-/m0/s1
定義日:2018-02-27
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:3-[3-(aminomethyl)phenyl]-~{N}-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
E85
E85
表記:3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
組成式:C18 H17 N7 O
SMILES:NCc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1
InChi:InChI=1S/C18H17N7O/c19-9-11-3-1-4-12(7-11)23-18-15-16(20-10-21-17(15)24-25-18)22-13-5-2-6-14(26)8-13/h1-8,10,26H,9,19H2,(H3,20,21,22,23,24,25)
定義日:2018-02-27
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
E88
E88
表記:(2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid
組成式:C20 H23 N5 O2
SMILES:CC(C)[CH](Nc1nc(Nc2cccc(CN)c2)c3ccccc3n1)C(O)=O
InChi:InChI=1S/C20H23N5O2/c1-12(2)17(19(26)27)24-20-23-16-9-4-3-8-15(16)18(25-20)22-14-7-5-6-13(10-14)11-21/h3-10,12,17H,11,21H2,1-2H3,(H,26,27)(H2,22,23,24,25)/t17-/m0/s1
定義日:2018-02-27
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:(2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid
E8B
E8B
表記:~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide
組成式:C18 H22 N2 O
SMILES:CC(C)CC(=O)Nc1cccc(c1)c2cccc(CN)c2
InChi:InChI=1S/C18H22N2O/c1-13(2)9-18(21)20-17-8-4-7-16(11-17)15-6-3-5-14(10-15)12-19/h3-8,10-11,13H,9,12,19H2,1-2H3,(H,20,21)
定義日:2018-02-27
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide
F2W
F2W
表記:6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium
組成式:C12 H18 N O2
SMILES:COc1cc2CC[NH+](C)Cc2cc1OC
InChi:InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3/p+1
定義日:2018-05-22
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium
F2Z
F2Z
表記:6,7-dimethoxy-2,4-dihydro-1~{H}-isoquinolin-3-one
組成式:C11 H13 N O3
SMILES:COc1cc2CNC(=O)Cc2cc1OC
InChi:InChI=1S/C11H13NO3/c1-14-9-3-7-5-11(13)12-6-8(7)4-10(9)15-2/h3-4H,5-6H2,1-2H3,(H,12,13)
定義日:2018-05-22
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:6,7-dimethoxy-2,4-dihydro-1~{H}-isoquinolin-3-one
MCL
MCL
表記:NZ-(1-CARBOXYETHYL)-LYSINE
組成式:C9 H16 N2 O4
SMILES:NC(CCCCN=C(/C)C(O)=O)C(=O)O
InChi:InChI=1S/C9H16N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h7H,2-5,10H2,1H3,(H,12,13)(H,14,15)/b11-6+/t7-/m0/s1
定義日:2003-09-23
最終更新日:2018-05-29
識別子（ID）:(E)-N~6~-(1-carboxyethylidene)-L-lysine
GR5
GR5
表記:(2aR,4S,4aR,7aR,7bR)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
組成式:C34 H42 F2 N4 O7 S2
SMILES:s1c(nc6c1cc(S(=O)(N(CC(O)C(NC(OC2CC4C3C2CCOC3OC4)=O)Cc5cc(cc(c5)F)F)CC(C)C)=O)cc6)NC7CC7
InChi:InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20-,25-,27-,28+,29-,31+,32+/m0/s1
定義日:2018-02-09
最終更新日:2018-05-25
公開日:2018-05-30
識別子（ID）:(2aR,4S,4aR,7aR,7bR)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
GR8
GR8
表記:(2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
組成式:C34 H42 F2 N4 O7 S2
SMILES:s1c3c(nc1NC2CC2)ccc(c3)S(=O)(=O)N(CC(C(Cc4cc(F)cc(c4)F)NC(=O)OC5CC7C6C5CCOC6OC7)O)CC(C)C
InChi:InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20-,25-,27+,28-,29-,31+,32+/m1/s1
定義日:2018-02-09
最終更新日:2018-05-25
公開日:2018-05-30
識別子（ID）:(2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
RN3
RN3
表記:methyl {(6S)-4-(4-chlorophenyl)-2-[(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)carbamoyl]-3,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl}acetate
組成式:C43 H45 Cl N8 O9 S
SMILES:n6c(C)n7c4c(c(c(C(=O)NCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C2=O)C3C(=O)NC(CC3)=O)s4)C)C(c5ccc(cc5)Cl)=NC(c7n6)CC(OC)=O
InChi:InChI=1S/C43H45ClN8O9S/c1-23-34-36(25-13-15-26(44)16-14-25)47-28(21-33(55)60-3)38-50-49-24(2)51(38)43(34)62-37(23)40(57)46-20-9-7-5-4-6-8-19-45-32(54)22-61-30-12-10-11-27-35(30)42(59)52(41(27)58)29-17-18-31(53)48-39(29)56/h10-16,28-29H,4-9,17-22H2,1-3H3,(H,45,54)(H,46,57)(H,48,53,56)/t28-,29-/m0/s1
定義日:2017-11-17
最終更新日:2018-05-25
公開日:2018-05-30
識別子（ID）:methyl {(6S)-4-(4-chlorophenyl)-2-[(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)carbamoyl]-3,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl}acetate
RN6
RN6
表記:2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)acetamide
組成式:C42 H45 Cl N8 O7 S
SMILES:n1c(C)n5c(n1)C(CC(NCCCCCCCCNC(=O)COc3cccc4C(=O)N(C2C(=O)NC(CC2)=O)C(c34)=O)=O)N=C(c6c5sc(C)c6C)c7ccc(cc7)Cl
InChi:InChI=1S/C42H45ClN8O7S/c1-23-24(2)59-42-35(23)37(26-13-15-27(43)16-14-26)46-29(38-49-48-25(3)50(38)42)21-33(53)44-19-8-6-4-5-7-9-20-45-34(54)22-58-31-12-10-11-28-36(31)41(57)51(40(28)56)30-17-18-32(52)47-39(30)55/h10-16,29-30H,4-9,17-22H2,1-3H3,(H,44,53)(H,45,54)(H,47,52,55)/t29-,30-/m0/s1
定義日:2017-11-22
最終更新日:2018-05-25
公開日:2018-05-30
識別子（ID）:2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)acetamide
SG9
SG9
表記:Spongistatin-1
組成式:C63 H95 Cl O21
SMILES:CO[CH]1C[CH]2CC(=O)[CH](C)[CH](OC(C)=O)[CH](C)C(=C)C[CH]3C[C](C)(O)C[C]4(C[CH](C[CH](CC(=O)O[CH]5[CH](C)[CH](O[CH](CC(=C)C[CH](O)C=CC(Cl)=C)[CH]5O)[CH](O)[C]6(O)C[CH](O)[CH](C)[CH](CCCC=C[CH]7C[CH](O)C[C](C1)(O2)O7)O6)O4)OC(C)=O)O3
InChi:InChI=1S/C63H95ClO21/c1-33(19-42(67)18-17-35(3)64)20-53-55(72)57-39(7)58(79-53)59(73)63(75)31-51(70)37(5)52(85-63)16-14-12-13-15-44-22-43(68)27-61(81-44)29-47(76-11)23-45(82-61)25-50(69)38(6)56(78-41(9)66)36(4)34(2)21-49-28-60(10,74)32-62(84-49)30-48(77-40(8)65)24-46(83-62)26-54(71)80-57/h13,15,17-18,36-39,42-49,51-53,55-59,67-68,70,72-75H,1-3,12,14,16,19-32H2,4-11H3/b15-13-,18-17+/t36-,37-,38-,39-,42-,43+,44+,45+,46-,47+,48+,49+,51+,52-,53-,55-,56+,57-,58-,59+,60+,61-,62-,63-/m1/s1
定義日:2018-01-18
最終更新日:2018-05-25
公開日:2018-05-30
9TV
9TV
表記:3-(pyrimidin-2-yl)-N-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-5-yl]propanamide
組成式:C20 H21 N5 O
SMILES:c3(nnc(c1ccc2c(c1)CCCC2)c3)NC(CCc4ncccn4)=O
InChi:InChI=1S/C20H21N5O/c26-20(9-8-18-21-10-3-11-22-18)23-19-13-17(24-25-19)16-7-6-14-4-1-2-5-15(14)12-16/h3,6-7,10-13H,1-2,4-5,8-9H2,(H2,23,24,25,26)
定義日:2017-06-07
最終更新日:2018-05-25
公開日:2018-05-30
識別子（ID）:3-(pyrimidin-2-yl)-N-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-5-yl]propanamide
9WT
9WT
表記:Cefepime
組成式:C19 H25 N6 O5 S2
SMILES:CON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)C[N+]3(C)CCCC3)c4csc(N)n4
InChi:InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12-/t13-,17-/m1/s1
定義日:2017-07-20
最終更新日:2018-05-25
公開日:2018-05-30
識別子（ID）:(6~{R},7~{R})-7-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
A57
A57
表記:1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium
組成式:C17 H26 N3
SMILES:CC(C)c1cc(C)cc([n+]1CCc2cncn2)C(C)C
InChi:InChI=1S/C17H26N3/c1-12(2)16-8-14(5)9-17(13(3)4)20(16)7-6-15-10-18-11-19-15/h8-13H,6-7H2,1-5H3,(H,18,19)/q+1
定義日:2017-07-06
最終更新日:2018-05-25
公開日:2018-05-30
識別子（ID）:1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium
6L7
6L7
表記:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azaniumylethyl)-[(3~{S})-3-azaniumyl-4-oxidanyl-4-oxidanylidene-butyl]azanium
組成式:C16 H29 N8 O5
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](C[NH+](CC[NH3+])CC[CH]([NH3+])C(O)=O)[CH](O)[CH]3O
InChi:InChI=1S/C16H26N8O5/c17-2-4-23(3-1-8(18)16(27)28)5-9-11(25)12(26)15(29-9)24-7-22-10-13(19)20-6-21-14(10)24/h6-9,11-12,15,25-26H,1-5,17-18H2,(H,27,28)(H2,19,20,21)/p+3/t8-,9+,11+,12+,15+/m0/s1
定義日:2016-04-28
最終更新日:2018-05-25
公開日:2018-05-30
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azaniumylethyl)-[(3~{S})-3-azaniumyl-4-oxidanyl-4-oxidanylidene-butyl]azanium
8FH
8FH
表記:2,2,2-tris-chloroethanol
組成式:C2 H3 Cl3 O
SMILES:OCC(Cl)(Cl)Cl
InChi:InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2
定義日:2017-02-05
最終更新日:2018-05-25
公開日:2018-05-30
識別子（ID）:2,2,2-tris(chloranyl)ethanol
B5Q
B5Q
表記:[2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
組成式:C25 H23 N5 O
SMILES:CNCc1ccccc1c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2
InChi:InChI=1S/C25H23N5O/c1-27-13-17-6-4-5-9-20(17)16-10-11-22-21(12-16)23(29-25(26)28-22)24(31)30-14-18-7-2-3-8-19(18)15-30/h2-12,27H,13-15H2,1H3,(H2,26,28,29)
定義日:2017-09-18
最終更新日:2018-05-25
公開日:2018-05-30
識別子（ID）:[2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
BA8
BA8
表記:4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol
組成式:C22 H18 Cl N3 O2
SMILES:Oc1cc(O)c(cc1CCc2ccccn2)c3ccnn3c4ccccc4Cl
InChi:InChI=1S/C22H18ClN3O2/c23-18-6-1-2-7-20(18)26-19(10-12-25-26)17-13-15(21(27)14-22(17)28)8-9-16-5-3-4-11-24-16/h1-7,10-14,27-28H,8-9H2
定義日:2017-09-29
最終更新日:2018-05-25
公開日:2018-05-30
識別子（ID）:4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol
BAW
BAW
表記:4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol
組成式:C18 H17 F N2 O2
SMILES:CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccccc3F
InChi:InChI=1S/C18H17FN2O2/c1-3-11-8-13(16(23)9-15(11)22)18-17(10(2)20-21-18)12-6-4-5-7-14(12)19/h4-9,22-23H,3H2,1-2H3,(H,20,21)
定義日:2017-09-29
最終更新日:2018-05-25
公開日:2018-05-30
識別子（ID）:4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol
95E
95E
表記:Ethambutol
組成式:C10 H24 N2 O2
SMILES:CC[CH](CO)NCCN[CH](CC)CO
InChi:InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
定義日:2017-04-21
最終更新日:2018-05-25
公開日:2018-05-30
識別子（ID）:(2~{S})-2-[2-[[(2~{S})-1-oxidanylbutan-2-yl]amino]ethylamino]butan-1-ol
962
962
表記:(2~{S})-1-[2-hydroxyethyl-[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol
組成式:C8 H19 N O3
SMILES:C[CH](O)CN(CCO)C[CH](C)O
InChi:InChI=1S/C8H19NO3/c1-7(11)5-9(3-4-10)6-8(2)12/h7-8,10-12H,3-6H2,1-2H3/t7-,8-/m0/s1
定義日:2017-04-25
最終更新日:2018-05-25
公開日:2018-05-30
識別子（ID）:(2~{S})-1-[2-hydroxyethyl-[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol
96E
96E
表記:5-[2-hydroxyethyl(propyl)amino]pentan-1-ol
組成式:C10 H23 N O2
SMILES:CCCN(CCO)CCCCCO
InChi:InChI=1S/C10H23NO2/c1-2-6-11(8-10-13)7-4-3-5-9-12/h12-13H,2-10H2,1H3
定義日:2017-04-25
最終更新日:2018-05-25
公開日:2018-05-30
識別子（ID）:5-[2-hydroxyethyl(propyl)amino]pentan-1-ol

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件を2025-07-09に公開中

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