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6XS
6XS
表記:5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-chloro-5-fluoro-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-amide
組成式:C24 H28 Cl2 F N5 O5 S2
SMILES:O=C(NCC(C(=O)N1CCN(C)CC1)NS(=O)(=O)c3cc(F)cc(N2C(=O)CCCC2)c3Cl)c4sc(Cl)cc4
InChi:InChI=1S/C24H28Cl2FN5O5S2/c1-30-8-10-31(11-9-30)24(35)16(14-28-23(34)18-5-6-20(25)38-18)29-39(36,37)19-13-15(27)12-17(22(19)26)32-7-3-2-4-21(32)33/h5-6,12-13,16,29H,2-4,7-11,14H2,1H3,(H,28,34)/t16-/m0/s1
定義日:2013-06-19
最終更新日:2014-09-05
公開日:2013-12-18
識別子（ID）:5-chloro-N-[(2S)-2-({[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonyl}amino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
P08
P08
表記:PIK-108
組成式:C22 H24 N2 O3
SMILES:O=C1C=C(Oc2c1cc(cc2C(Nc3ccccc3)C)C)N4CCOCC4
InChi:InChI=1S/C22H24N2O3/c1-15-12-18(16(2)23-17-6-4-3-5-7-17)22-19(13-15)20(25)14-21(27-22)24-8-10-26-11-9-24/h3-7,12-14,16,23H,8-11H2,1-2H3/t16-/m0/s1
定義日:2011-10-24
最終更新日:2014-09-05
識別子（ID）:6-methyl-2-(morpholin-4-yl)-8-[(1S)-1-(phenylamino)ethyl]-4H-chromen-4-one
2TJ
2TJ
表記:4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]-N-methylbenzenesulfonamide
組成式:C19 H23 N5 O4 S2
SMILES:O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)S(=O)(=O)NC)CC3
InChi:InChI=1S/C19H23N5O4S2/c1-3-4-16-14-23(30(27,28)18-9-10-19(20)22-13-18)11-12-24(16)15-5-7-17(8-6-15)29(25,26)21-2/h5-10,13,16,21H,11-12,14H2,1-2H3,(H2,20,22)/t16-/m0/s1
定義日:2014-01-29
最終更新日:2014-07-25
公開日:2014-07-30
識別子（ID）:4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]-N-methylbenzenesulfonamide
2UW
2UW
表記:(2S)-2-(6-{5-[(6-aminopyridin-3-yl)sulfonyl]thiophen-2-yl}-5-chloropyridin-3-yl)-1,1,1-trifluoropropan-2-ol
組成式:C17 H13 Cl F3 N3 O3 S2
SMILES:O=S(=O)(c2sc(c1ncc(cc1Cl)C(O)(C)C(F)(F)F)cc2)c3ccc(nc3)N
InChi:InChI=1S/C17H13ClF3N3O3S2/c1-16(25,17(19,20)21)9-6-11(18)15(24-7-9)12-3-5-14(28-12)29(26,27)10-2-4-13(22)23-8-10/h2-8,25H,1H3,(H2,22,23)/t16-/m0/s1
定義日:2014-02-13
最終更新日:2014-07-25
公開日:2014-07-30
識別子（ID）:(2S)-2-(6-{5-[(6-aminopyridin-3-yl)sulfonyl]thiophen-2-yl}-5-chloropyridin-3-yl)-1,1,1-trifluoropropan-2-ol
2TO
2TO
表記:2-(2-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}-3,3'-bipyridin-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
組成式:C22 H20 F6 N6 O3 S
SMILES:O=S(=O)(c1ccc(nc1)N)N4CCN(c2ncc(cc2c3cccnc3)C(O)(C(F)(F)F)C(F)(F)F)CC4
InChi:InChI=1S/C22H20F6N6O3S/c23-21(24,25)20(35,22(26,27)28)15-10-17(14-2-1-5-30-11-14)19(32-12-15)33-6-8-34(9-7-33)38(36,37)16-3-4-18(29)31-13-16/h1-5,10-13,35H,6-9H2,(H2,29,31)
定義日:2014-01-30
最終更新日:2014-07-18
公開日:2014-07-23
識別子（ID）:2-(2-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}-3,3'-bipyridin-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
IBH
IBH
表記:(NZ)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3H-1,3,4-thiadiazol-2-ylidene]ethanamide
組成式:C16 H14 F2 N4 O2 S2
SMILES:O=C(N=C1/SC(=NN1)C(O)(c2nc(cs2)C)C)Cc3c(F)cccc3F
InChi:InChI=1S/C16H14F2N4O2S2/c1-8-7-25-13(19-8)16(2,24)14-21-22-15(26-14)20-12(23)6-9-10(17)4-3-5-11(9)18/h3-5,7,24H,6H2,1-2H3,(H,20,22,23)/t16-/m0/s1
定義日:2013-05-31
最終更新日:2014-05-09
公開日:2013-12-11
識別子（ID）:2-(2,6-difluorophenyl)-N-[(2Z)-5-[(1R)-1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2(3H)-ylidene]acetamide
VXO
VXO
表記:5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid
組成式:C25 H28 N2 O5
SMILES:O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)Cc4c3ccccc3nc4
InChi:InChI=1S/C25H28N2O5/c1-15(2)9-16(10-17-7-8-21-24(32-14-31-21)23(17)25(29)30)12-27-22(28)11-18-13-26-20-6-4-3-5-19(18)20/h3-8,13,15-16,26H,9-12,14H2,1-2H3,(H,27,28)(H,29,30)/t16-/m0/s1
定義日:2013-12-22
最終更新日:2014-04-28
公開日:2014-01-08
識別子（ID）:6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
T57
T57
表記:N-{6-[(4-fluorobenzoyl)amino]hexanoyl}-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline
組成式:C28 H40 F N4 O14 P
SMILES:O=C(c1ccc(F)cc1)NCCCCCC(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCCOP(=O)(O)NC(C(=O)O)CCC(=O)O
InChi:InChI=1S/C28H40FN4O14P/c29-18-9-7-17(8-10-18)25(38)30-15-3-1-2-6-22(34)32-20(27(41)42)11-13-23(35)31-19(26(39)40)5-4-16-47-48(45,46)33-21(28(43)44)12-14-24(36)37/h7-10,19-21H,1-6,11-16H2,(H,30,38)(H,31,35)(H,32,34)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,33,45,46)/t19-,20-,21-/m0/s1
定義日:2013-04-17
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:N-{6-[(4-fluorobenzoyl)amino]hexanoyl}-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline
SH3
SH3
表記:N-[2-(1,3-benzodioxol-5-yl)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
組成式:C18 H27 N2 O9 P
SMILES:O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1
InChi:InChI=1S/C18H27N2O9P/c1-18(2,10-29-30(24,25)26)16(22)17(23)20-8-6-15(21)19-7-5-12-3-4-13-14(9-12)28-11-27-13/h3-4,9,16,22H,5-8,10-11H2,1-2H3,(H,19,21)(H,20,23)(H2,24,25,26)/t16-/m0/s1
定義日:2013-11-14
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:N-[2-(1,3-benzodioxol-5-yl)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
SH2
SH2
表記:(R)-N-(3-((2-(benzo[d][1,3]dioxol-5-yl)ethyl)amino)-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
組成式:C18 H26 N2 O6
SMILES:O=C(NCCC(=O)NCCc1ccc2OCOc2c1)C(O)C(C)(C)CO
InChi:InChI=1S/C18H26N2O6/c1-18(2,10-21)16(23)17(24)20-8-6-15(22)19-7-5-12-3-4-13-14(9-12)26-11-25-13/h3-4,9,16,21,23H,5-8,10-11H2,1-2H3,(H,19,22)(H,20,24)/t16-/m0/s1
定義日:2013-11-14
最終更新日:2014-02-21
公開日:2014-02-26
識別子（ID）:(2R)-N-(3-{[2-(1,3-benzodioxol-5-yl)ethyl]amino}-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
1V9
1V9
表記:3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide
組成式:C20 H21 N3 O2
SMILES:O=C(NC(c1ccccc1)CC)CCC3=Nc2c(cccc2)C(=O)N3
InChi:InChI=1S/C20H21N3O2/c1-2-16(14-8-4-3-5-9-14)22-19(24)13-12-18-21-17-11-7-6-10-15(17)20(25)23-18/h3-11,16H,2,12-13H2,1H3,(H,22,24)(H,21,23,25)/t16-/m0/s1
定義日:2013-06-17
最終更新日:2014-02-14
公開日:2014-02-19
識別子（ID）:3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide
2KD
2KD
表記:6-(3-chlorophenyl)-2-{[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid
組成式:C27 H21 Cl N2 O6
SMILES:O=C(OC)C(NC(=O)c1nc2ccc(cc2c(c1)C(=O)O)c3cccc(Cl)c3)Cc4ccc(O)cc4
InChi:InChI=1S/C27H21ClN2O6/c1-36-27(35)24(11-15-5-8-19(31)9-6-15)30-25(32)23-14-21(26(33)34)20-13-17(7-10-22(20)29-23)16-3-2-4-18(28)12-16/h2-10,12-14,24,31H,11H2,1H3,(H,30,32)(H,33,34)/t24-/m0/s1
定義日:2013-11-18
最終更新日:2013-11-22
公開日:2013-11-27
識別子（ID）:6-(3-chlorophenyl)-2-{[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid
1WV
1WV
表記:(2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate
組成式:C17 H32 O4
SMILES:O=C(OCC(O)CO)CCCCC/C=C/CCCCCC
InChi:InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h7-8,16,18-19H,2-6,9-15H2,1H3/t16-/m0/s1
定義日:2013-07-12
最終更新日:2013-09-20
公開日:2013-09-25
識別子（ID）:(2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate
Q14
Q14
表記:6-[({(2S)-1-amino-4-[(6-amino-4-methylpyridin-2-yl)methoxy]butan-2-yl}oxy)methyl]-4-methylpyridin-2-amine
組成式:C18 H27 N5 O2
SMILES:n1c(N)cc(cc1COCCC(OCc2nc(N)cc(c2)C)CN)C
InChi:InChI=1S/C18H27N5O2/c1-12-5-14(22-17(20)7-12)10-24-4-3-16(9-19)25-11-15-6-13(2)8-18(21)23-15/h5-8,16H,3-4,9-11,19H2,1-2H3,(H2,20,22)(H2,21,23)/t16-/m0/s1
定義日:2013-04-25
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:6-[({(2S)-1-amino-4-[(6-amino-4-methylpyridin-2-yl)methoxy]butan-2-yl}oxy)methyl]-4-methylpyridin-2-amine
Q22
Q22
表記:(4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol
組成式:C21 H19 N7 O
SMILES:Oc1cc2c(cc1)N(C3C=CCC=C3C=C2)Cc4nc5c(nc4)nc(nc5N)N
InChi:InChI=1S/C21H19N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/t16-/m0/s1
定義日:2008-09-09
最終更新日:2013-06-06
識別子（ID）:(4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol
K4F
K4F
表記:4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide
組成式:C27 H23 N3 O3
SMILES:O=C(Nc2c1ncccc1ccc2)c5ccc(N4C(=O)OC(C)(C)C4c3ccccc3)cc5
InChi:InChI=1S/C27H23N3O3/c1-27(2)24(19-8-4-3-5-9-19)30(26(32)33-27)21-15-13-20(14-16-21)25(31)29-22-12-6-10-18-11-7-17-28-23(18)22/h3-17,24H,1-2H3,(H,29,31)/t24-/m0/s1
定義日:2013-04-25
最終更新日:2013-05-31
公開日:2013-06-05
識別子（ID）:4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide
1P7
1P7
表記:6-chloro-2,3-dihydro-1H-isoindol-1-one
組成式:C8 H6 Cl N O
SMILES:Clc1cc2C(=O)NCc2cc1
InChi:InChI=1S/C8H6ClNO/c9-6-2-1-5-4-10-8(11)7(5)3-6/h1-3H,4H2,(H,10,11)
定義日:2013-04-19
最終更新日:2013-05-24
公開日:2013-05-29
識別子（ID）:6-chloro-2,3-dihydro-1H-isoindol-1-one
1QA
1QA
表記:(2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4-yl]acetyl}amino)(phenyl)ethanoic acid
組成式:C19 H14 N4 O4 S
SMILES:O=C(O)C(c1ccccc1)NC(=O)Cc2nc(sc2)c3ncc(C#N)cc3O
InChi:InChI=1S/C19H14N4O4S/c20-8-11-6-14(24)17(21-9-11)18-22-13(10-28-18)7-15(25)23-16(19(26)27)12-4-2-1-3-5-12/h1-6,9-10,16,24H,7H2,(H,23,25)(H,26,27)/t16-/m0/s1
定義日:2013-04-25
最終更新日:2013-05-10
公開日:2013-05-15
識別子（ID）:(2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4-yl]acetyl}amino)(phenyl)ethanoic acid
Q21
Q21
表記:(2S)-2-(naphthalen-1-yloxy)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]propanamide
組成式:C25 H19 N3 O3
SMILES:O=C(Nc1cc2nc(oc2cc1)c3ccncc3)C(Oc5c4ccccc4ccc5)C
InChi:InChI=1S/C25H19N3O3/c1-16(30-22-8-4-6-17-5-2-3-7-20(17)22)24(29)27-19-9-10-23-21(15-19)28-25(31-23)18-11-13-26-14-12-18/h2-16H,1H3,(H,27,29)/t16-/m0/s1
定義日:2013-01-28
最終更新日:2013-03-29
公開日:2013-04-03
識別子（ID）:(2S)-2-(naphthalen-1-yloxy)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]propanamide
1FX
1FX
表記:(2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide
組成式:C20 H21 F N4 O3 S
SMILES:O=C(Nc1nccs1)C(N3C(=O)c2cc(F)ccc2NC3=O)CC4CCCCC4
InChi:InChI=1S/C20H21FN4O3S/c21-13-6-7-15-14(11-13)18(27)25(20(28)23-15)16(10-12-4-2-1-3-5-12)17(26)24-19-22-8-9-29-19/h6-9,11-12,16H,1-5,10H2,(H,23,28)(H,22,24,26)/t16-/m0/s1
定義日:2013-01-18
最終更新日:2013-03-15
公開日:2013-03-20
識別子（ID）:(2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide
0ZA
0ZA
表記:3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one
組成式:C21 H21 Cl N4 O2
SMILES:Clc4cc1c(C(=NC(C)(C)C1)NC(C2=NC(=O)ON2)Cc3ccccc3)cc4
InChi:InChI=1S/C21H21ClN4O2/c1-21(2)12-14-11-15(22)8-9-16(14)18(25-21)23-17(19-24-20(27)28-26-19)10-13-6-4-3-5-7-13/h3-9,11,17H,10,12H2,1-2H3,(H,23,25)(H,24,26,27)/t17-/m0/s1
定義日:2012-11-28
最終更新日:2013-03-01
公開日:2013-03-06
識別子（ID）:3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one
0VG
0VG
表記:N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine
組成式:C22 H22 N6
SMILES:n1ccn2nc(cc(c12)Nc4nc(N3C(C)CCC3)ccc4)c5ccccc5
InChi:InChI=1S/C22H22N6/c1-16-7-6-13-27(16)21-11-5-10-20(25-21)24-19-15-18(17-8-3-2-4-9-17)26-28-14-12-23-22(19)28/h2-5,8-12,14-16H,6-7,13H2,1H3,(H,24,25)/t16-/m0/s1
定義日:2012-07-12
最終更新日:2013-01-25
公開日:2013-01-25
識別子（ID）:N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine
15H
15H
表記:(1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl}piperidin-4-yl)ethanol
組成式:C24 H25 N5 O2 S
SMILES:OC(C)C5CCN(c4nccnc4Oc1ccc(cc1)Nc2nc3ccccc3s2)CC5
InChi:InChI=1S/C24H25N5O2S/c1-16(30)17-10-14-29(15-11-17)22-23(26-13-12-25-22)31-19-8-6-18(7-9-19)27-24-28-20-4-2-3-5-21(20)32-24/h2-9,12-13,16-17,30H,10-11,14-15H2,1H3,(H,27,28)/t16-/m0/s1
定義日:2012-10-12
最終更新日:2012-12-07
公開日:2012-12-07
識別子（ID）:(1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl}piperidin-4-yl)ethanol
16T
16T
表記:1-[(3S)-1-{[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfonyl}piperidin-3-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
組成式:C22 H22 Cl N3 O6 S
SMILES:O=S(=O)(c2cc(Oc1cccc(Cl)c1)c(O)cc2)N4CCCC(N3C=C(C(=O)NC3=O)C)C4
InChi:InChI=1S/C22H22ClN3O6S/c1-14-12-26(22(29)24-21(14)28)16-5-3-9-25(13-16)33(30,31)18-7-8-19(27)20(11-18)32-17-6-2-4-15(23)10-17/h2,4,6-8,10-12,16,27H,3,5,9,13H2,1H3,(H,24,28,29)/t16-/m0/s1
定義日:2012-10-23
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:1-[(3S)-1-{[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfonyl}piperidin-3-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
14M
14M
表記:{(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyridin-2-yl]piperidin-3-yl}acetic acid
組成式:C22 H33 N3 O3 S
SMILES:O=C(O)CC3CCCN(c2nc(SCCC)c(C(=O)NC1CCCCC1)cc2)C3
InChi:InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1
定義日:2012-10-08
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:{(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyridin-2-yl]piperidin-3-yl}acetic acid

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件を2025-07-09に公開中

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