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KKP
KKP
表記:7-hydroxy-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C14 H12 N4 O2
SMILES:c3c(c2cc(O)n1c(c(cn1)C(NC)=O)n2)cccc3
InChi:InChI=1S/C14H12N4O2/c1-15-14(20)10-8-16-18-12(19)7-11(17-13(10)18)9-5-3-2-4-6-9/h2-8,19H,1H3,(H,15,20)
定義日:2018-12-27
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:7-hydroxy-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
J0T
J0T
表記:(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{R})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
組成式:C25 H26 F2 N6 O5 S
SMILES:OC[CH]1O[CH](SC[CH](O)Cn2cc(nn2)c3cccc(F)c3)[CH](O)[CH]([CH]1O)n4cc(nn4)c5cccc(F)c5
InChi:InChI=1S/C25H26F2N6O5S/c26-16-5-1-3-14(7-16)19-10-32(30-28-19)9-18(35)13-39-25-24(37)22(23(36)21(12-34)38-25)33-11-20(29-31-33)15-4-2-6-17(27)8-15/h1-8,10-11,18,21-25,34-37H,9,12-13H2/t18-,21-,22+,23+,24-,25+/m1/s1
定義日:2019-01-11
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{R})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
J1E
J1E
表記:(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
組成式:C25 H26 F2 N6 O5 S
SMILES:OC[CH]1O[CH](SC[CH](O)Cn2cc(nn2)c3cccc(F)c3)[CH](O)[CH]([CH]1O)n4cc(nn4)c5cccc(F)c5
InChi:InChI=1S/C25H26F2N6O5S/c26-16-5-1-3-14(7-16)19-10-32(30-28-19)9-18(35)13-39-25-24(37)22(23(36)21(12-34)38-25)33-11-20(29-31-33)15-4-2-6-17(27)8-15/h1-8,10-11,18,21-25,34-37H,9,12-13H2/t18-,21+,22-,23-,24+,25-/m0/s1
定義日:2019-01-11
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
JBA
JBA
表記:(2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide
組成式:C19 H22 N2 O6 S
SMILES:O=S(=O)(C)C(C)(CC3OC(N(c1ccc(cc1)C#CC2CC2)C3)=O)C(NO)=O
InChi:InChI=1S/C19H22N2O6S/c1-19(17(22)20-24,28(2,25)26)11-16-12-21(18(23)27-16)15-9-7-14(8-10-15)6-5-13-3-4-13/h7-10,13,16,24H,3-4,11-12H2,1-2H3,(H,20,22)/t16-,19+/m0/s1
定義日:2018-08-28
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:(2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide
96C
96C
表記:4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
組成式:C21 H24 N2 O4
SMILES:CCOc1ccc(cc1)c2cn(C)nc2c3cc(c(c(c3)OC)OC)OC
InChi:InChI=1S/C21H24N2O4/c1-6-27-16-9-7-14(8-10-16)17-13-23(2)22-20(17)15-11-18(24-3)21(26-5)19(12-15)25-4/h7-13H,6H2,1-5H3
定義日:2018-01-19
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
96R
96R
表記:2-amino-4-(1H-imidazol-1-yl)quinolin-8-ol
組成式:C12 H10 N4 O
SMILES:c1ccc(c3c1c(n2ccnc2)cc(n3)N)O
InChi:InChI=1S/C12H10N4O/c13-11-6-9(16-5-4-14-7-16)8-2-1-3-10(17)12(8)15-11/h1-7,17H,(H2,13,15)
定義日:2018-01-25
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:2-amino-4-(1H-imidazol-1-yl)quinolin-8-ol
96U
96U
表記:2-amino-4-(1H-imidazol-1-yl)quinoline-6,8-diol
組成式:C12 H10 N4 O2
SMILES:c1c(O)cc(c2c1c(cc(n2)N)n3cncc3)O
InChi:InChI=1S/C12H10N4O2/c13-11-5-9(16-2-1-14-6-16)8-3-7(17)4-10(18)12(8)15-11/h1-6,17-18H,(H2,13,15)
定義日:2018-01-25
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:2-amino-4-(1H-imidazol-1-yl)quinoline-6,8-diol
96X
96X
表記:N-{8-hydroxy-4-[(1H-imidazol-1-yl)methyl]quinolin-2-yl}acetamide
組成式:C15 H14 N4 O2
SMILES:c1ccc(c2c1c(cc(n2)NC(=O)C)Cn3cncc3)O
InChi:InChI=1S/C15H14N4O2/c1-10(20)17-14-7-11(8-19-6-5-16-9-19)12-3-2-4-13(21)15(12)18-14/h2-7,9,21H,8H2,1H3,(H,17,18,20)
定義日:2018-01-25
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:N-{8-hydroxy-4-[(1H-imidazol-1-yl)methyl]quinolin-2-yl}acetamide
JVY
JVY
表記:N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide
組成式:C19 H21 N3 O3 S
SMILES:c21ncccc1c(cc(c2)c3c(C)onc3C)S(NC4CCCC4)(=O)=O
InChi:InChI=1S/C19H21N3O3S/c1-12-19(13(2)25-21-12)14-10-17-16(8-5-9-20-17)18(11-14)26(23,24)22-15-6-3-4-7-15/h5,8-11,15,22H,3-4,6-7H2,1-2H3
定義日:2018-10-05
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide
JW4
JW4
表記:4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole
組成式:C25 H22 N4 O
SMILES:c3(cc2nc(C1CC1)nc2c(c3)c5c4cccnc4ccc5C)c6c(C)noc6C
InChi:InChI=1S/C25H22N4O/c1-13-6-9-20-18(5-4-10-26-20)22(13)19-11-17(23-14(2)29-30-15(23)3)12-21-24(19)28-25(27-21)16-7-8-16/h4-6,9-12,16H,7-8H2,1-3H3,(H,27,28)
定義日:2018-10-05
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:5-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-6-methylquinoline
JWA
JWA
表記:N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide
組成式:C19 H25 N3 O4 S
SMILES:c1c(c(ccc1c2c(noc2CNC(=O)C)C)C)S(=O)(=O)NC3CCCC3
InChi:InChI=1S/C19H25N3O4S/c1-12-8-9-15(19-13(2)21-26-17(19)11-20-14(3)23)10-18(12)27(24,25)22-16-6-4-5-7-16/h8-10,16,22H,4-7,11H2,1-3H3,(H,20,23)
定義日:2018-10-05
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide
JWD
JWD
表記:5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline
組成式:C19 H17 N3 O2
SMILES:c1c(cc3c(c1c2c(noc2C)C)cccn3)c4c(noc4C)C
InChi:InChI=1S/C19H17N3O2/c1-10-18(12(3)23-21-10)14-8-16(19-11(2)22-24-13(19)4)15-6-5-7-20-17(15)9-14/h5-9H,1-4H3
定義日:2018-10-05
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline
K9A
K9A
表記:5-{4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
組成式:C19 H22 N8
SMILES:Nc1ncc(c(n1)N)N2CCN(CC2)c3cc(ccc3)c4cnc(nc4)C
InChi:InChI=1S/C19H22N8/c1-13-22-10-15(11-23-13)14-3-2-4-16(9-14)26-5-7-27(8-6-26)17-12-24-19(21)25-18(17)20/h2-4,9-12H,5-8H2,1H3,(H4,20,21,24,25)
定義日:2018-11-12
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:5-{4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
EC8
EC8
表記:N-(7-fluoro-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl)-2-hydroxybenzamide
組成式:C16 H9 F4 N3 O4
SMILES:Oc1ccccc1C(=O)NN2C(=O)C(=O)Nc3cc(c(F)cc23)C(F)(F)F
InChi:InChI=1S/C16H9F4N3O4/c17-9-6-11-10(5-8(9)16(18,19)20)21-14(26)15(27)23(11)22-13(25)7-3-1-2-4-12(7)24/h1-6,24H,(H,21,26)(H,22,25)
定義日:2018-03-14
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:~{N}-[7-fluoranyl-2,3-bis(oxidanylidene)-6-(trifluoromethyl)-4~{H}-quinoxalin-1-yl]-2-oxidanyl-benzamide
EEW
EEW
表記:[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-methoxy-phosphinic acid
組成式:C14 H27 N2 O5 P
SMILES:CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)[P](O)(=O)OC
InChi:InChI=1S/C14H27N2O5P/c1-5-10(6-2)21-13-8-11(22(18,19)20-4)7-12(15)14(13)16-9(3)17/h8,10,12-14H,5-7,15H2,1-4H3,(H,16,17)(H,18,19)/t12-,13+,14+/m0/s1
定義日:2018-03-16
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-methoxy-phosphinic acid
EF8
EF8
表記:6-[[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-oxidanyl-phosphoryl]oxyhexylimino-azanylidene-azanium
組成式:C19 H37 N5 O5 P
SMILES:CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)[P](O)(=O)OCCCCCCN=[N+]=N
InChi:InChI=1S/C19H36N5O5P/c1-4-15(5-2)29-18-13-16(12-17(20)19(18)23-14(3)25)30(26,27)28-11-9-7-6-8-10-22-24-21/h13,15,17-19,21H,4-12,20H2,1-3H3,(H-,23,25,26,27)/p+1/t17-,18+,19+/m0/s1
定義日:2018-03-16
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:6-[[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-oxidanyl-phosphoryl]oxyhexylimino-azanylidene-azanium
EG7
EG7
表記:(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid
組成式:C24 H26 Cl F2 N5 O2
SMILES:c1(cccc(c1F)Cl)CN2CCC(C(=O)O)(CC2C)Cc3c(ccc(n3)Nc4cc(C)nn4)F
InChi:InChI=1S/C24H26ClF2N5O2/c1-14-10-21(31-30-14)29-20-7-6-18(26)19(28-20)12-24(23(33)34)8-9-32(15(2)11-24)13-16-4-3-5-17(25)22(16)27/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,33,34)(H2,28,29,30,31)/t15-,24-/m1/s1
定義日:2018-01-10
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid
EGJ
EGJ
表記:(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid
組成式:C27 H26 Cl F N4 O2 S
SMILES:c5ccc(CN1CCC(C(O)=O)(CC1C)Cc2c4ccccc4cc(n2)Nc3sccn3)c(c5Cl)F
InChi:InChI=1S/C27H26ClFN4O2S/c1-17-14-27(25(34)35,9-11-33(17)16-19-6-4-8-21(28)24(19)29)15-22-20-7-3-2-5-18(20)13-23(31-22)32-26-30-10-12-36-26/h2-8,10,12-13,17H,9,11,14-16H2,1H3,(H,34,35)(H,30,31,32)/t17-,27+/m0/s1
定義日:2018-01-10
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid
7KC
7KC
表記:PF-3758309
組成式:C25 H30 N8 O S
SMILES:CN(C)C[CH](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c5ccccc5
InChi:InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1
定義日:2016-11-04
最終更新日:2019-01-16
公開日:2017-12-06
識別子（ID）:~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide
B51
B51
表記:NICKEL/IRON/SULFUR CLUSTER
組成式:FE3 NI S4
SMILES:S|12[Fe]|3S|4[Fe]|1S5|[Fe]2S|3[Ni]|45
InChi:InChI=1S/3Fe.Ni.4S
定義日:2007-11-07
最終更新日:2019-01-16
GSI
GSI
表記:2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-2-oxopyrrolidin-3-yl]ethanesulfonamide
組成式:C22 H25 Cl F N5 O3 S2
SMILES:Clc1sc(cc1)CCS(=O)(=O)NC4C(=O)N(c3ccc(n2ccnc2CN(C)C)cc3F)CC4
InChi:InChI=1S/C22H25ClFN5O3S2/c1-27(2)14-21-25-9-11-28(21)15-3-5-19(17(24)13-15)29-10-7-18(22(29)30)26-34(31,32)12-8-16-4-6-20(23)33-16/h3-6,9,11,13,18,26H,7-8,10,12,14H2,1-2H3/t18-/m0/s1
定義日:2007-11-16
最終更新日:2019-01-15
識別子（ID）:2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-2-oxopyrrolidin-3-yl]ethanesulfonamide
VGI
VGI
表記:2-(3-bromophenyl)-6-[(2-hydroxyethyl)amino]-1h-benzo[de]isoquinoline-1,3(2h)-dione
組成式:C20 H15 Br N2 O3
SMILES:Brc1cccc(c1)N4C(=O)c3cccc2c(ccc(c23)C4=O)NCCO
InChi:InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
定義日:2009-05-05
最終更新日:2019-01-15
識別子（ID）:2-(3-bromophenyl)-6-[(2-hydroxyethyl)amino]-1H-benzo[de]isoquinoline-1,3(2H)-dione
YY4
YY4
表記:3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
組成式:C30 H33 Cl2 N7 O4
SMILES:COc1c(Cl)c(c(c(c1)OC)Cl)N2C(N(c4c(C2)cnc(Nc3ccccc3)n4)C5CCN(C5)C([C@H]=CCN(C)C)=O)=O
InChi:InChI=1S/C30H33Cl2N7O4/c1-36(2)13-8-11-24(40)37-14-12-21(18-37)39-28-19(16-33-29(35-28)34-20-9-6-5-7-10-20)17-38(30(39)41)27-25(31)22(42-3)15-23(43-4)26(27)32/h5-11,15-16,21H,12-14,17-18H2,1-4H3,(H,33,34,35)/b11-8+/t21-/m0/s1
定義日:2017-02-03
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
YY5
YY5
表記:3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
組成式:C27 H35 Cl2 N7 O4
SMILES:COc1cc(OC)c(Cl)c(c1Cl)N2C(N(c3c(C2)cnc(NC(C)C)n3)C4CCN(C4)C([C@H]=CCN(C)C)=O)=O
InChi:InChI=1S/C27H35Cl2N7O4/c1-16(2)31-26-30-13-17-14-35(24-22(28)19(39-5)12-20(40-6)23(24)29)27(38)36(25(17)32-26)18-9-11-34(15-18)21(37)8-7-10-33(3)4/h7-8,12-13,16,18H,9-11,14-15H2,1-6H3,(H,30,31,32)/b8-7+/t18-/m0/s1
定義日:2017-02-03
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
YY6
YY6
表記:7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
組成式:C30 H39 Cl2 N7 O4
SMILES:COc1cc(OC)c(Cl)c(c1Cl)N4Cc3cnc(NC2CCCCC2)nc3N(C4=O)C5CCN(C5)C([C@H]=CCN(C)C)=O
InChi:InChI=1S/C30H39Cl2N7O4/c1-36(2)13-8-11-24(40)37-14-12-21(18-37)39-28-19(16-33-29(35-28)34-20-9-6-5-7-10-20)17-38(30(39)41)27-25(31)22(42-3)15-23(43-4)26(27)32/h8,11,15-16,20-21H,5-7,9-10,12-14,17-18H2,1-4H3,(H,33,34,35)/b11-8+/t21-/m0/s1
定義日:2017-02-03
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one

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件を2025-07-09に公開中

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