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BKH
BKH
Name:(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Formula:C20 H16 Cl2 F3 N3 O4 S
SMILES:OC[CH]1O[CH](Sc2ccc(Cl)c(Cl)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
InChi:InChI=1S/C20H16Cl2F3N3O4S/c21-10-2-1-9(5-11(10)22)33-20-19(31)17(18(30)15(7-29)32-20)28-6-14(26-27-28)8-3-12(23)16(25)13(24)4-8/h1-6,15,17-20,29-31H,7H2/t15-,17+,18+,19-,20-/m1/s1
Definition date:2017-10-10
Last modified:2018-08-17
Release date:2018-08-22
Identifier:(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
BKK
BKK
Name:(2~{S},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Formula:C20 H17 Cl F3 N3 O4 S
SMILES:OC[CH]1O[CH](Sc2cccc(Cl)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4
InChi:InChI=1S/C20H17ClF3N3O4S/c21-10-2-1-3-11(6-10)32-20-19(30)17(18(29)15(8-28)31-20)27-7-14(25-26-27)9-4-12(22)16(24)13(23)5-9/h1-7,15,17-20,28-30H,8H2/t15-,17+,18+,19-,20+/m1/s1
Definition date:2017-10-10
Last modified:2018-08-17
Release date:2018-08-22
Identifier:(2~{S},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
BNB
BNB
Name:N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide
Formula:C36 H41 N7 O3
SMILES:CN1CCN(CC1)C(=O)c2ccc(NC3=NC(=CN(C)C3=O)c4cccc(NC(=O)c5ccc(cc5)N6CCCCC6)c4C)cc2
InChi:InChI=1S/C36H41N7O3/c1-25-30(8-7-9-31(25)39-34(44)26-12-16-29(17-13-26)42-18-5-4-6-19-42)32-24-41(3)36(46)33(38-32)37-28-14-10-27(11-15-28)35(45)43-22-20-40(2)21-23-43/h7-17,24H,4-6,18-23H2,1-3H3,(H,37,38)(H,39,44)
Definition date:2017-10-11
Last modified:2018-08-17
Release date:2018-08-22
Identifier:~{N}-[2-methyl-3-[4-methyl-6-[[4-(4-methylpiperazin-1-yl)carbonylphenyl]amino]-5-oxidanylidene-pyrazin-2-yl]phenyl]-4-piperidin-1-yl-benzamide
BOD
BOD
Name:5-{4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
Formula:C19 H22 N8 O
SMILES:c1(c(cnc(N)n1)N4CCN(c2cc(ccc2)c3cnc(nc3)OC)CC4)N
InChi:InChI=1S/C19H22N8O/c1-28-19-23-10-14(11-24-19)13-3-2-4-15(9-13)26-5-7-27(8-6-26)16-12-22-18(21)25-17(16)20/h2-4,9-12H,5-8H2,1H3,(H4,20,21,22,25)
Definition date:2017-08-17
Last modified:2018-08-17
Release date:2018-08-22
Identifier:5-{4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
BOJ
BOJ
Name:5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine
Formula:C17 H24 N6
SMILES:c3cc(N2CCN(c1c(CCC)nc(N)nc1N)CC2)ccc3
InChi:InChI=1S/C17H24N6/c1-2-6-14-15(16(18)21-17(19)20-14)23-11-9-22(10-12-23)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H4,18,19,20,21)
Definition date:2017-08-17
Last modified:2018-08-17
Release date:2018-08-22
Identifier:5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine
BQA
BQA
Name:N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carbonyl]-3-cyclopropyl-L-alanine
Formula:C26 H28 Br F3 N2 O3
SMILES:N2(Cc1c(C(F)(F)F)cccc1)CCC(CC2)(c3ccc(cc3)Br)C(NC(CC4CC4)C(O)=O)=O
InChi:InChI=1S/C26H28BrF3N2O3/c27-20-9-7-19(8-10-20)25(24(35)31-22(23(33)34)15-17-5-6-17)11-13-32(14-12-25)16-18-3-1-2-4-21(18)26(28,29)30/h1-4,7-10,17,22H,5-6,11-16H2,(H,31,35)(H,33,34)/t22-/m0/s1
Definition date:2017-08-22
Last modified:2018-08-17
Release date:2018-08-22
Identifier:N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carbonyl]-3-cyclopropyl-L-alanine
BQV
BQV
Name:N-(methylsulfonyl)-3-{[(thiophen-2-yl)sulfanyl]methyl}benzamide
Formula:C13 H13 N O3 S3
SMILES:c1c(scc1)SCc2cccc(C(NS(C)(=O)=O)=O)c2
InChi:InChI=1S/C13H13NO3S3/c1-20(16,17)14-13(15)11-5-2-4-10(8-11)9-19-12-6-3-7-18-12/h2-8H,9H2,1H3,(H,14,15)
Definition date:2017-08-23
Last modified:2018-08-17
Release date:2018-08-22
Identifier:N-(methylsulfonyl)-3-{[(thiophen-2-yl)sulfanyl]methyl}benzamide
BWE
BWE
Name:(2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
Formula:C24 H22 F N3 O5 S2
SMILES:CC[S](=O)(=O)c1ccc(cc1)[CH](NC(C)=O)C(=O)Nc2scc(c2)c3cc(cc(F)c3OC)C#N
InChi:InChI=1S/C24H22FN3O5S2/c1-4-35(31,32)18-7-5-16(6-8-18)22(27-14(2)29)24(30)28-21-11-17(13-34-21)19-9-15(12-26)10-20(25)23(19)33-3/h5-11,13,22H,4H2,1-3H3,(H,27,29)(H,28,30)/t22-/m1/s1
Definition date:2017-10-23
Last modified:2018-08-17
Release date:2018-08-22
Identifier:(2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
D1W
D1W
Name:6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethylamino)methyl]phenyl]-2-methoxy-pyridin-3-amine
Formula:C23 H25 N3 O3
SMILES:COc1nc(ccc1Nc2ccc(CN(C)C)cc2)c3cccc4OCCOc34
InChi:InChI=1S/C23H25N3O3/c1-26(2)15-16-7-9-17(10-8-16)24-20-12-11-19(25-23(20)27-3)18-5-4-6-21-22(18)29-14-13-28-21/h4-12,24H,13-15H2,1-3H3
Definition date:2017-12-15
Last modified:2018-08-17
Release date:2018-08-22
Identifier:6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethylamino)methyl]phenyl]-2-methoxy-pyridin-3-amine
D1Z
D1Z
Name:~{N}-[[(3~{R})-5-[5-[[3-[(dimethylamino)methyl]phenyl]amino]-6-methoxy-pyridin-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide
Formula:C30 H36 N4 O5
SMILES:COc1nc(ccc1Nc2cccc(CN(C)C)c2)c3cccc4OC[CH](CNC(=O)C5CCOCC5)Oc34
InChi:InChI=1S/C30H36N4O5/c1-34(2)18-20-6-4-7-22(16-20)32-26-11-10-25(33-30(26)36-3)24-8-5-9-27-28(24)39-23(19-38-27)17-31-29(35)21-12-14-37-15-13-21/h4-11,16,21,23,32H,12-15,17-19H2,1-3H3,(H,31,35)/t23-/m1/s1
Definition date:2017-12-15
Last modified:2018-08-17
Release date:2018-08-22
Identifier:~{N}-[[(3~{R})-5-[5-[[3-[(dimethylamino)methyl]phenyl]amino]-6-methoxy-pyridin-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide
D2Z
D2Z
Name:2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium
Formula:C20 H25 N2 O4
SMILES:C[NH+](C)CCOc1ccc(cc1)C(=O)NC[CH]2COc3ccccc3O2
InChi:InChI=1S/C20H24N2O4/c1-22(2)11-12-24-16-9-7-15(8-10-16)20(23)21-13-17-14-25-18-5-3-4-6-19(18)26-17/h3-10,17H,11-14H2,1-2H3,(H,21,23)/p+1/t17-/m1/s1
Definition date:2017-12-15
Last modified:2018-08-17
Release date:2018-08-22
Identifier:2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium
D9N
D9N
Name:methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate
Formula:C28 H26 N2 O6 S2
SMILES:CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4ccc(cc4)C(=O)OC)cc1
InChi:InChI=1S/C28H26N2O6S2/c1-3-38(33,34)23-12-8-19(9-13-23)15-25(31)30-26-16-22(18-37-26)24-5-4-14-29-27(24)36-17-20-6-10-21(11-7-20)28(32)35-2/h4-14,16,18H,3,15,17H2,1-2H3,(H,30,31)
Definition date:2018-01-11
Last modified:2018-08-17
Release date:2018-08-22
Identifier:methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate
E31
E31
Name:2-(4-{[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide
Formula:C21 H20 Cl N3 O
SMILES:CCc2nc(nc(Cc1ccc(CC(=O)N)cc1)c2)c3cc(Cl)ccc3
InChi:InChI=1S/C21H20ClN3O/c1-2-18-13-19(10-14-6-8-15(9-7-14)11-20(23)26)25-21(24-18)16-4-3-5-17(22)12-16/h3-9,12-13H,2,10-11H2,1H3,(H2,23,26)
Definition date:2017-11-29
Last modified:2018-08-17
Release date:2018-08-22
Identifier:2-(4-{[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide
E4V
E4V
Name:4-(5-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
Formula:C11 H10 N6
SMILES:n1ccc2c1nc(cc2c3cnc(cn3)N)N
InChi:InChI=1S/C11H10N6/c12-9-3-7(6-1-2-14-11(6)17-9)8-4-16-10(13)5-15-8/h1-5H,(H2,13,16)(H3,12,14,17)
Definition date:2017-12-04
Last modified:2018-08-17
Release date:2018-08-22
Identifier:4-(5-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
EGZ
EGZ
Name:(3~{R},5~{R},6~{S},7~{S},8~{R},13~{S})-5-(hydroxymethyl)-7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-11-oxidanylidene-2,4-dioxa-9-thia-12-azatricyclo[8.4.0.0^{3,8}]tetradec-1(10)-ene-13-carboxylic acid
Formula:C18 H25 N O13 S
SMILES:OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH]3OC4=C(S[CH]23)C(=O)N[CH](C4)C(O)=O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C18H25NO13S/c20-2-6-8(22)10(24)11(25)17(30-6)32-12-9(23)7(3-21)31-18-14(12)33-13-5(29-18)1-4(16(27)28)19-15(13)26/h4,6-12,14,17-18,20-25H,1-3H2,(H,19,26)(H,27,28)/t4-,6+,7+,8-,9-,10-,11+,12-,14+,17-,18+/m0/s1
Definition date:2018-03-21
Last modified:2018-08-17
Release date:2018-08-22
Identifier:(3~{R},5~{R},6~{S},7~{S},8~{R},13~{S})-5-(hydroxymethyl)-7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-11-oxidanylidene-2,4-dioxa-9-thia-12-azatricyclo[8.4.0.0^{3,8}]tetradec-1(10)-ene-13-carboxylic acid
F9W
F9W
Name:(1~{R},2~{S},3~{S},6~{S})-6-[3,5-bis(fluoranyl)phenoxy]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
Formula:C13 H14 F2 O5
SMILES:OCC1=C[CH](Oc2cc(F)cc(F)c2)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C13H14F2O5/c14-7-2-8(15)4-9(3-7)20-10-1-6(5-16)11(17)13(19)12(10)18/h1-4,10-13,16-19H,5H2/t10-,11-,12-,13-/m0/s1
Definition date:2018-06-18
Last modified:2018-08-17
Release date:2018-08-22
Identifier:(1~{R},2~{S},3~{S},6~{S})-6-[3,5-bis(fluoranyl)phenoxy]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
F9Y
F9Y
Name:1H-indole-6-carbonitrile
Formula:C9 H6 N2
SMILES:C(c2ccc1ccnc1c2)#N
InChi:InChI=1S/C9H6N2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-5,11H
Definition date:2018-03-22
Last modified:2018-08-17
Release date:2018-08-22
Identifier:1H-indole-6-carbonitrile
FDK
FDK
Name:(1~{S},2~{S},3~{S},4~{S})-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
Formula:C7 H12 O5
SMILES:OCC1=C[CH](O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5-,6-,7-/m0/s1
Definition date:2018-06-21
Last modified:2018-08-17
Release date:2018-08-22
Identifier:(1~{S},2~{S},3~{S},4~{S})-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
FEQ
FEQ
Name:(1~{S},2~{S},5~{S},6~{R})-5-(2,4-dinitrophenoxy)-6-fluoranyl-3-(hydroxymethyl)cyclohex-3-ene-1,2-diol
Formula:C13 H13 F N2 O8
SMILES:OCC1=C[CH](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[CH](F)[CH](O)[CH]1O
InChi:InChI=1S/C13H13FN2O8/c14-11-10(3-6(5-17)12(18)13(11)19)24-9-2-1-7(15(20)21)4-8(9)16(22)23/h1-4,10-13,17-19H,5H2/t10-,11-,12-,13+/m0/s1
Definition date:2018-06-25
Last modified:2018-08-17
Release date:2018-08-22
Identifier:(1~{S},2~{S},5~{S},6~{R})-5-(2,4-dinitrophenoxy)-6-fluoranyl-3-(hydroxymethyl)cyclohex-3-ene-1,2-diol
FH2
FH2
Name:(1~{S},2~{S},3~{S},4~{S})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol
Formula:C7 H11 F O4
SMILES:OCC1=C[CH](O)[CH](F)[CH](O)[CH]1O
InChi:InChI=1S/C7H11FO4/c8-5-4(10)1-3(2-9)6(11)7(5)12/h1,4-7,9-12H,2H2/t4-,5-,6-,7+/m0/s1
Definition date:2018-07-04
Last modified:2018-08-17
Release date:2018-08-22
Identifier:(1~{S},2~{S},3~{S},4~{S})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol
FUE
FUE
Name:2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one
Formula:C32 H36 F N5 O2
SMILES:C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[CH](CN1)CN5Cc6ccccc6C5=O
InChi:InChI=1S/C32H36FN5O2/c1-21-16-36(26(15-34-21)18-37-17-24-6-4-5-7-27(24)31(37)40)19-29(39)38-20-32(2,3)30-28(38)13-23(14-35-30)12-22-8-10-25(33)11-9-22/h4-11,13-14,21,26,34H,12,15-20H2,1-3H3/t21-,26-/m1/s1
Definition date:2018-07-30
Last modified:2018-08-17
Release date:2018-08-22
Identifier:2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one
FUK
FUK
Name:2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone
Formula:C30 H42 F N5 O3
SMILES:C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)[CH](O)c4ccc(F)cc4)[CH](CN1)CN5[CH](C)COC[CH]5C
InChi:InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-27(37)36-18-30(4,5)29-26(36)10-23(11-33-29)28(38)22-6-8-24(31)9-7-22/h6-11,19-21,25,28,32,38H,12-18H2,1-5H3/t19-,20-,21-,25-,28+/m1/s1
Definition date:2018-07-30
Last modified:2018-08-17
Release date:2018-08-22
Identifier:2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone
GXY
GXY
Name:4-bromo-2,5-dimethoxyaniline
Formula:C8 H10 Br N O2
SMILES:COc1cc(Br)c(OC)cc1N
InChi:InChI=1S/C8H10BrNO2/c1-11-7-4-6(10)8(12-2)3-5(7)9/h3-4H,10H2,1-2H3
Definition date:2018-06-04
Last modified:2018-08-17
Release date:2018-08-22
Identifier:4-bromo-2,5-dimethoxyaniline
GYD
GYD
Name:N~1~-{5-[(3-{[3-(D-arginylamino)propyl]amino}propyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-D-aspartamide
Formula:C29 H52 N10 O6
SMILES:N(C(Cc1c(cc(O)cc1)O)=O)C(C(=O)NCCCCCNCCCNCCCNC(C(N)CCCNC(=N)N)=O)CC(=O)N
InChi:InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m1/s1
Definition date:2018-06-05
Last modified:2018-08-17
Release date:2018-08-22
Identifier:N~1~-{5-[(3-{[3-(D-arginylamino)propyl]amino}propyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-D-aspartamide
GYY
GYY
Name:N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-(naphthalen-1-yl)acetamide
Formula:C22 H34 N4 O
SMILES:c1cc2ccccc2c(c1)CC(=O)NCCCNCCCCNCCCN
InChi:InChI=1S/C22H34N4O/c23-12-6-15-24-13-3-4-14-25-16-7-17-26-22(27)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,24-25H,3-4,6-7,12-18,23H2,(H,26,27)
Definition date:2018-06-05
Last modified:2018-08-17
Release date:2018-08-22
Identifier:N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-(naphthalen-1-yl)acetamide

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