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6TC

6TC
Name:	~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
Formula:	C32 H32 N4 O3 S
SMILES:	CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2c4ccc5sccc5c4)cc1
InChi:	InChI=1S/C32H32N4O3S/c1-22(2)39-27-11-8-24(9-12-27)20-35(16-14-30(33)37)32(38)28-19-34-36(21-23-6-4-3-5-7-23)31(28)26-10-13-29-25(18-26)15-17-40-29/h3-13,15,17-19,22H,14,16,20-21H2,1-2H3,(H2,33,37)
Definition date:	2016-06-20
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide

CU6

CU6
Name:	[CuII(biot-et-dpea)]2+
Formula:	C26 H36 Cu N6 O4 S
SMILES:	O.O.[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(CCc3ccccn3)CCc4ccccn4
InChi:	InChI=1S/C26H36N6O2S.Cu.2H2O/c33-24(10-2-1-9-23-25-22(19-35-23)30-26(34)31-25)29-15-18-32(16-11-20-7-3-5-13-27-20)17-12-21-8-4-6-14-28-21
Definition date:	2016-05-23
Last modified:	2016-07-15
Release date:	2016-07-20

EN0

EN0
Name:	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(Z)-2-fluoro-1-hydroxy-2-phosphonoethenyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
Formula:	C14 H21 F N4 O11 P3 S
SMILES:	Cc2ncc(C[n+]1c(c(sc1/C(O)=C(F)P(O)(O)=O)CCOP(=O)(O)OP(O)(=O)O)C)c(n2)N
InChi:	InChI=1S/C14H20FN4O11P3S/c1-7-10(3-4-29-33(27,28)30-32(24,25)26)34-14(11(20)12(15)31(21,22)23)19(7)6-9-5-17-8(2)18-13(9)16/h5H,3-4,6H2,1-2H3,(H7-,16,17,18,20,21,22,23,24,25,26,27,28)/p+1
Definition date:	2015-08-13
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(Z)-2-fluoro-1-hydroxy-2-phosphonoethenyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

4NG

4NG
Name:	[(3S,5S)-1,5-dihydroxy-2-oxopyrrolidin-3-yl]phosphonic acid
Formula:	C4 H8 N O6 P
SMILES:	C1(C(CC(N1O)O)P(O)(=O)O)=O
InChi:	InChI=1S/C4H8NO6P/c6-3-1-2(12(9,10)11)4(7)5(3)8/h2-3,6,8H,1H2,(H2,9,10,11)/t2-,3-/m0/s1
Definition date:	2015-04-20
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	[(3S,5S)-1,5-dihydroxy-2-oxopyrrolidin-3-yl]phosphonic acid

4QV

4QV
Name:	5-hydroxy-1'H-1,2'-bibenzimidazol-2(3H)-one
Formula:	C14 H10 N4 O2
SMILES:	O=C1N(c2c(N1)cc(cc2)O)c4nc3ccccc3n4
InChi:	InChI=1S/C14H10N4O2/c19-8-5-6-12-11(7-8)17-14(20)18(12)13-15-9-3-1-2-4-10(9)16-13/h1-7,19H,(H,15,16)(H,17,20)
Definition date:	2015-05-13
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	5-hydroxy-1'H-1,2'-bibenzimidazol-2(3H)-one

4RJ

4RJ
Name:	6-({4-[(Z)-{(2Z)-2-[(4-ethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene}methyl]pyridin-2-yl}amino)pyridine-3-carboxylic acid
Formula:	C24 H21 N5 O3 S
SMILES:	CCc4ccc(N=C1N(C(C(S1)=[C@H]c3cc(Nc2ncc(cc2)C(=O)O)ncc3)=O)C)cc4
InChi:	InChI=1S/C24H21N5O3S/c1-3-15-4-7-18(8-5-15)27-24-29(2)22(30)19(33-24)12-16-10-11-25-21(13-16)28-20-9-6-17(14-26-20)23(31)32/h4-14H,3H2,1-2H3,(H,31,32)(H,25,26,28)/b19-12-,27-24-
Definition date:	2015-05-15
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	6-({4-[(Z)-{(2Z)-2-[(4-ethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene}methyl]pyridin-2-yl}amino)pyridine-3-carboxylic acid

4RK

4RK
Name:	(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-methyl-5-[(2-{[4-(1H-tetrazol-5-yl)phenyl]amino}pyridin-4-yl)methylidene]-1,3-thiazolidin-4-one
Formula:	C25 H22 N8 O S
SMILES:	CCc1ccc(cc1)N=C2N(C(C(S2)=[C@H]c5cc(Nc3ccc(cc3)c4nnnn4)ncc5)=O)C
InChi:	InChI=1S/C25H22N8OS/c1-3-16-4-8-20(9-5-16)28-25-33(2)24(34)21(35-25)14-17-12-13-26-22(15-17)27-19-10-6-18(7-11-19)23-29-31-32-30-23/h4-15H,3H2,1-2H3,(H,26,27)(H,29,30,31,32)/b21-14-,28-25-
Definition date:	2015-05-15
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-methyl-5-[(2-{[4-(1H-tetrazol-5-yl)phenyl]amino}pyridin-4-yl)methylidene]-1,3-thiazolidin-4-one

4RM

4RM
Name:	(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
Formula:	C20 H21 N3 O2 S
SMILES:	O=C1N(CCOC)/C(SC1=[C@H]c2ccncc2)=N/c3ccc(cc3)CC
InChi:	InChI=1S/C20H21N3O2S/c1-3-15-4-6-17(7-5-15)22-20-23(12-13-25-2)19(24)18(26-20)14-16-8-10-21-11-9-16/h4-11,14H,3,12-13H2,1-2H3/b18-14-,22-20-
Definition date:	2015-05-15
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one

F2T

F2T
Name:	2'-deoxy-2'-fluoro-5'-O-thiophosphonouridine
Formula:	C9 H12 F N2 O7 P S
SMILES:	P(S)(=O)(OCC1OC(C(C1O)F)N2C(=O)NC(=O)C=C2)O
InChi:	InChI=1S/C9H12FN2O7PS/c10-6-7(14)4(3-18-20(16,17)21)19-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3H2,(H,11,13,15)(H2,16,17,21)/t4-,6-,7-,8-/m1/s1
Definition date:	2016-05-13
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	2'-deoxy-2'-fluoro-5'-O-thiophosphonouridine

66K

66K
Name:	4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]oxy}phenyl)-3-(trifluoromethyl)benzamide
Formula:	C32 H36 F3 N5 O3
SMILES:	C1CN(C)CCN1Cc2ccc(cc2C(F)(F)F)C(Nc3ccc(C)c(c3)OC4CCN(CC4)C(=O)c5cccnc5)=O
InChi:	InChI=1S/C32H36F3N5O3/c1-22-5-8-26(19-29(22)43-27-9-12-40(13-10-27)31(42)24-4-3-11-36-20-24)37-30(41)23-6-7-25(28(18-23)32(33,34)35)21-39-16-14-38(2)15-17-39/h3-8,11,18-20,27H,9-10,12-17,21H2,1-2H3,(H,37,41)
Definition date:	2016-02-04
Last modified:	2016-07-08
Release date:	2016-07-13
Identifier:	4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]oxy}phenyl)-3-(trifluoromethyl)benzamide

59Z

59Z
Name:	{2-[(phosphonomethyl)carbamoyl]-1H-benzo[g]indol-1-yl}acetic acid
Formula:	C16 H15 N2 O6 P
SMILES:	C(NC(c2cc3ccc1c(cccc1)c3n2CC(O)=O)=O)P(O)(=O)O
InChi:	InChI=1S/C16H15N2O6P/c19-14(20)8-18-13(16(21)17-9-25(22,23)24)7-11-6-5-10-3-1-2-4-12(10)15(11)18/h1-7H,8-9H2,(H,17,21)(H,19,20)(H2,22,23,24)
Definition date:	2015-08-28
Last modified:	2016-07-08
Release date:	2016-07-13
Identifier:	{2-[(phosphonomethyl)carbamoyl]-1H-benzo[g]indol-1-yl}acetic acid

5A7

5A7
Name:	{(E)-2-[6-(acetylamino)-8-(naphthalen-1-yl)quinolin-2-yl]ethenyl}phosphonic acid
Formula:	C23 H19 N2 O4 P
SMILES:	O=P(O)([C@H]=[C@H]c2ccc1cc(cc(c1n2)c3cccc4ccccc34)NC(C)=O)O
InChi:	InChI=1S/C23H19N2O4P/c1-15(26)24-19-13-17-9-10-18(11-12-30(27,28)29)25-23(17)22(14-19)21-8-4-6-16-5-2-3-7-20(16)21/h2-14H,1H3,(H,24,26)(H2,27,28,29)/b12-11+
Definition date:	2015-08-29
Last modified:	2016-07-08
Release date:	2016-07-13
Identifier:	{(E)-2-[6-(acetylamino)-8-(naphthalen-1-yl)quinolin-2-yl]ethenyl}phosphonic acid

6U3

6U3
Name:	2-[1-[(2~{R})-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-bis(oxidanylidene)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-propanamide
Formula:	C28 H32 N4 O7 S
SMILES:	COc1ccccc1[CH](CN2C(=O)N(C(=O)c3c(C)c(sc23)c4occn4)C(C)(C)C(N)=O)OC5CCOCC5
InChi:	InChI=1S/C28H32N4O7S/c1-16-21-24(33)32(28(2,3)26(29)34)27(35)31(25(21)40-22(16)23-30-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H2,29,34)/t20-/m0/s1
Definition date:	2016-06-23
Last modified:	2016-07-08
Release date:	2016-07-13
Identifier:	2-[1-[(2~{R})-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-bis(oxidanylidene)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-propanamide

6UV

6UV
Name:	(2~{R})-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid
Formula:	C20 H22 N8 O5
SMILES:	CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
InChi:	InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m1/s1
Definition date:	2016-06-29
Last modified:	2016-07-08
Release date:	2016-07-13
Identifier:	(2~{R})-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid

4YT

4YT
Name:	1-ethyl-8-methoxy-5-methyl[1,2,4]triazolo[4,3-a]quinoline
Formula:	C14 H15 N3 O
SMILES:	CCc1n2c(nn1)cc(c3c2cc(cc3)OC)C
InChi:	InChI=1S/C14H15N3O/c1-4-13-15-16-14-7-9(2)11-6-5-10(18-3)8-12(11)17(13)14/h5-8H,4H2,1-3H3
Definition date:	2015-06-26
Last modified:	2016-07-08
Release date:	2016-07-13
Identifier:	1-ethyl-8-methoxy-5-methyl[1,2,4]triazolo[4,3-a]quinoline

6J4

6J4
Name:	COENZYME F420-3
Formula:	C34 H43 N6 O21 P
SMILES:	C(=O)(C(C)OP(O)(=O)OCC(C(C(O)CN2c1cc(O)ccc1C=C3C2=NC(NC3=O)=O)O)O)NC(C(O)=O)CCC(=O)NC(C(=O)O)CCC(NC(CCC(=O)O)C(=O)O)=O
InChi:	InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,41-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H,39,50,57)/t14-,18-,19-,20-,22-,23+,27-/m0/s1
Definition date:	2016-04-12
Last modified:	2016-07-08
Release date:	2016-07-13
Identifier:	(3S,8S,13S,16S,18S,21R,22S,23S)-18,21,22,23-tetrahydroxy-24-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-16-methyl-5,10,15-trioxo-17,19-dioxa-4,9,14-triaza-18-phosphatetracosane-1,3,8,13-tetracarboxylic acid 18-oxide (non-preferred name)

6O0

6O0
Name:	(1-butyl-3-methyl-1,3-dihydro-2H-imidazol-2-ylidene)(chloro)gold
Formula:	C8 H14 Au Cl N2
SMILES:	C=1N(CCCC)C(N(C=1)C)=[Au]Cl
InChi:	InChI=1S/C8H14N2.Au.ClH/c1-3-4-5-10-7-6-9(2)8-10
Definition date:	2016-05-12
Last modified:	2016-07-08
Release date:	2016-07-13
Identifier:	(1-butyl-3-methyl-1,3-dihydro-2H-imidazol-2-ylidene)(chloro)gold

6R9

6R9
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] ethanoate
Formula:	C12 H16 N5 O8 P
SMILES:	CC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C12H16N5O8P/c1-5(18)25-26(21,22)23-2-6-8(19)9(20)12(24-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
Definition date:	2016-05-31
Last modified:	2016-07-08
Release date:	2016-07-13
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] ethanoate

6RM

6RM
Name:	7-[(4-fluoranylphenoxy)methyl]-3-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Formula:	C18 H17 F N2 O3 S
SMILES:	CC1=C([CH]2C[CH]2CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1
InChi:	InChI=1S/C18H17FN2O3S/c1-10-17(15-6-11(15)8-22)21-16(23)7-13(20-18(21)25-10)9-24-14-4-2-12(19)3-5-14/h2-5,7,11,15,22H,6,8-9H2,1H3/t11-,15+/m0/s1
Definition date:	2016-06-07
Last modified:	2016-07-08
Release date:	2016-07-13
Identifier:	7-[(4-fluoranylphenoxy)methyl]-3-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6RV

6RV
Name:	(1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
Formula:	C16 H8 Cl F6 N5 O S
SMILES:	FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[CH]4C[CH]4C#N)C(F)(F)F)n1
InChi:	InChI=1S/C16H8ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23)30-14(28)25-7/h2-3,6,8H,1,5H2/t6-,8+/m0/s1
Definition date:	2016-06-09
Last modified:	2016-07-08
Release date:	2016-07-13
Identifier:	(1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile

6S4

6S4
Name:	(3~{S})-~{N}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Formula:	C14 H20 N2 O
SMILES:	CC(C)(C)NC(=O)[CH]1Cc2ccccc2CN1
InChi:	InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1
Definition date:	2016-06-10
Last modified:	2016-07-08
Release date:	2016-07-13
Identifier:	(3~{S})-~{N}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

F45

F45
Name:	[6-(3,4-dihydroxyphenyl)pyridin-2-yl](4-fluoro-3-hydroxyphenyl)methanone
Formula:	C18 H12 F N O4
SMILES:	Fc1ccc(cc1O)C(c2nc(ccc2)c3ccc(c(c3)O)O)=O
InChi:	InChI=1S/C18H12FNO4/c19-12-6-4-11(9-16(12)22)18(24)14-3-1-2-13(20-14)10-5-7-15(21)17(23)8-10/h1-9,21-23H
Definition date:	2016-02-23
Last modified:	2016-07-08
Release date:	2016-07-13
Identifier:	[6-(3,4-dihydroxyphenyl)pyridin-2-yl](4-fluoro-3-hydroxyphenyl)methanone

FJS

FJS
Name:	N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
Formula:	C29 H23 N3 O5
SMILES:	c1cc(ccc1OC)c2c(onc2c5cc(c3c4c(cnc3)cccc4)c(cc5O)O)NC(C6CC6)=O
InChi:	InChI=1S/C29H23N3O5/c1-36-19-10-8-16(9-11-19)26-27(32-37-29(26)31-28(35)17-6-7-17)22-12-21(24(33)13-25(22)34)23-15-30-14-18-4-2-3-5-20(18)23/h2-5,8-15,17,33-34H,6-7H2,1H3,(H,31,35)
Definition date:	2015-07-09
Last modified:	2016-07-08
Release date:	2016-07-13
Identifier:	N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide

5UG

5UG
Name:	[(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
Formula:	C11 H24 N2 O10 P2 S
SMILES:	CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
InChi:	InChI=1S/C11H24N2O10P2S/c1-11(2,7-22-25(20,21)23-24(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-26/h9,15,26H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H,20,21)(H2,17,18,19)/t9-/m1/s1
Definition date:	2015-12-03
Last modified:	2016-07-08
Release date:	2016-07-13
Identifier:	[(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate

VVT

VVT
Name:	6-chloro-3-phenyl-4-(pyridin-4-yl)pyridazine
Formula:	C15 H10 Cl N3
SMILES:	Clc2cc(c1ccncc1)c(nn2)c3ccccc3
InChi:	InChI=1S/C15H10ClN3/c16-14-10-13(11-6-8-17-9-7-11)15(19-18-14)12-4-2-1-3-5-12/h1-10H
Definition date:	2015-05-15
Last modified:	2016-07-07
Release date:	2016-07-07
Identifier:	6-chloro-3-phenyl-4-(pyridin-4-yl)pyridazine

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