| 4Q5 | 表記: | N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide | 組成式: | C39 H67 N5 O7 | SMILES: | N(C(C(C)C)C(=O)NC(C(N(C(C(CC(=O)N1C(CCC1)C(C(C)C(=O)NC(C)C(O)c2ccccc2)OC)OC)C(C)CC)C)=O)C(C)C)C | InChi: | InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34-,35+,36+/m0/s1 | 定義日: | 2015-05-08 | 最終更新日: | 2016-07-22 | 公開日: | 2016-07-27 | 識別子(ID): | N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide |
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| 4SF | 表記: | (2Z,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid | 組成式: | C9 H17 N O2 | SMILES: | C(C(C)C)(/C=C(C(=O)O)C)NC | InChi: | InChI=1S/C9H17NO2/c1-6(2)8(10-4)5-7(3)9(11)12/h5-6,8,10H,1-4H3,(H,11,12)/b7-5-/t8-/m1/s1 | 定義日: | 2015-05-21 | 最終更新日: | 2016-07-22 | 公開日: | 2016-07-27 | 識別子(ID): | (2Z,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid |
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| 4SJ | 表記: | N,beta,beta-trimethyl-L-phenylalanine | 組成式: | C12 H17 N O2 | SMILES: | c1c(cccc1)C(C)(C)C(C(O)=O)NC | InChi: | InChI=1S/C12H17NO2/c1-12(2,10(13-3)11(14)15)9-7-5-4-6-8-9/h4-8,10,13H,1-3H3,(H,14,15)/t10-/m1/s1 | 定義日: | 2015-05-21 | 最終更新日: | 2016-07-22 | 公開日: | 2016-07-27 | 識別子(ID): | N,beta,beta-trimethyl-L-phenylalanine |
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| 4SL | 表記: | N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide | 組成式: | C27 H43 N3 O4 | SMILES: | c1c(cccc1)C(C)(C)C(C(=O)NC(C(N(C(C(C)C)/C=C(C(=O)O)C)C)=O)C(C)(C)C)NC | InChi: | InChI=1S/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)/b18-16-/t20-,21-,22-/m1/s1 | 定義日: | 2015-05-21 | 最終更新日: | 2016-07-22 | 公開日: | 2016-07-27 | 識別子(ID): | N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide |
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| 4YZ | 表記: | 3-[(4-chlorophenyl)sulfanyl]propanoic acid | 組成式: | C9 H9 Cl O2 S | SMILES: | c1(ccc(SCCC(=O)O)cc1)Cl | InChi: | InChI=1S/C9H9ClO2S/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12) | 定義日: | 2015-06-29 | 最終更新日: | 2016-07-22 | 公開日: | 2016-07-27 | 識別子(ID): | 3-[(4-chlorophenyl)sulfanyl]propanoic acid |
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| EDZ | 表記: | 1-[2-(2-hydroxyethyl)phenyl]-3-(1,2,3-thiadiazol-5-yl)urea | 組成式: | C11 H12 N4 O2 S | SMILES: | c1ccc(c(c1)CCO)NC(Nc2cnns2)=O | InChi: | InChI=1S/C11H12N4O2S/c16-6-5-8-3-1-2-4-9(8)13-11(17)14-10-7-12-15-18-10/h1-4,7,16H,5-6H2,(H2,13,14,17) | 定義日: | 2016-01-22 | 最終更新日: | 2016-07-22 | 公開日: | 2016-07-27 | 識別子(ID): | 1-[2-(2-hydroxyethyl)phenyl]-3-(1,2,3-thiadiazol-5-yl)urea |
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| 5OG | 表記: | Belinostat | 組成式: | C15 H14 N2 O4 S | SMILES: | ONC(=O)C=Cc1cccc(c1)[S](=O)(=O)Nc2ccccc2 | InChi: | InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+ | 定義日: | 2015-10-29 | 最終更新日: | 2016-07-22 | 公開日: | 2016-07-27 | 識別子(ID): | (~{E})-~{N}-oxidanyl-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide |
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| 5OK | 表記: | Oxamflatin | 組成式: | C17 H14 N2 O4 S | SMILES: | ONC(=O)C=CC#Cc1cccc(N[S](=O)(=O)c2ccccc2)c1 | InChi: | InChI=1S/C17H14N2O4S/c20-17(18-21)12-5-4-7-14-8-6-9-15(13-14)19-24(22,23)16-10-2-1-3-11-16/h1-3,5-6,8-13,19,21H,(H,18,20)/b12-5+ | 定義日: | 2015-10-29 | 最終更新日: | 2016-07-22 | 公開日: | 2016-07-27 | 識別子(ID): | (~{E})-~{N}-oxidanyl-5-[3-(phenylsulfonylamino)phenyl]pent-2-en-4-ynamide |
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| FDZ | 表記: | 1-(1,2,3-thiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]urea | 組成式: | C10 H7 F3 N4 O2 S | SMILES: | c1cc(cc(c1)OC(F)(F)F)NC(=O)Nc2cnns2 | InChi: | InChI=1S/C10H7F3N4O2S/c11-10(12,13)19-7-3-1-2-6(4-7)15-9(18)16-8-5-14-17-20-8/h1-5H,(H2,15,16,18) | 定義日: | 2016-01-18 | 最終更新日: | 2016-07-22 | 公開日: | 2016-07-27 | 識別子(ID): | 1-(1,2,3-thiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]urea |
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| 4KT | 表記: | 4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile | 組成式: | C24 H24 N4 O3 | SMILES: | COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)C#N | InChi: | InChI=1S/C24H24N4O3/c1-29-22-6-3-17(16-25)13-20(22)18-7-8-26-24(14-18)27-19-4-5-21(23(15-19)30-2)28-9-11-31-12-10-28/h3-8,13-15H,9-12H2,1-2H3,(H,26,27) | 定義日: | 2015-07-23 | 最終更新日: | 2016-07-22 | 公開日: | 2016-07-27 | 識別子(ID): | 4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile |
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| FUH | 表記: | [[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methyl-3,5-bis(oxidanyl)-4-[[(3~{R})-3-oxidanylbutanoyl]amino]oxan-2-yl] hydrogen phosphate | 組成式: | C20 H33 N3 O16 P2 | SMILES: | C[CH](O)CC(=O)N[CH]1[CH](O)[CH](C)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH]1O | InChi: | InChI=1S/C20H33N3O16P2/c1-8-6-23(20(30)22-18(8)29)14-5-11(25)12(37-14)7-35-40(31,32)39-41(33,34)38-19-17(28)15(16(27)10(3)36-19)21-13(26)4-9(2)24/h6,9-12,14-17,19,24-25,27-28H,4-5,7H2,1-3H3,(H,21,26)(H,31,32)(H,33,34)(H,22,29,30)/t9-,10-,11+,12-,14-,15+,16+,17-,19-/m1/s1 | 定義日: | 2016-07-18 | 最終更新日: | 2016-07-22 | 公開日: | 2016-07-27 | 識別子(ID): | [[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methyl-3,5-bis(oxidanyl)-4-[[(3~{R})-3-oxidanylbutanoyl]amino]oxan-2-yl] hydrogen phosphate |
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| SI4 | 表記: | [CuII(biot-pr-dpea)]2+ | 組成式: | C27 H38 Cu N6 O2 S | SMILES: | [Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(CCc3ccccn3)CCc4ccccn4 | InChi: | InChI=1S/C27H38N6O2S.Cu/c34-25(11-2-1-10-24-26-23(20-36-24)31-27(35)32-26)30-16-7-17-33(18-12-21-8-3-5-14-28-21)19-13-22-9-4-6-15-29-22 | 定義日: | 2016-05-26 | 最終更新日: | 2016-07-15 | 公開日: | 2016-07-20 |
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| SI9 | 表記: | [CuII(biot-bu-dpea)]2+ | 組成式: | C28 H40 Cu N6 O2 S | SMILES: | [Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCCN(CCc3ccccn3)CCc4ccccn4 | InChi: | InChI=1S/C28H40N6O2S.Cu/c35-26(12-2-1-11-25-27-24(21-37-25)32-28(36)33-27)31-17-7-8-18-34(19-13-22-9-3-5-15-29-22)20-14-23-10-4-6-16-30-23 | 定義日: | 2016-05-26 | 最終更新日: | 2016-07-15 | 公開日: | 2016-07-20 |
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| UAN | 表記: | 9-METHYL-2-(METHYLAMINO)-1H-PURIN-6-ONE | 組成式: | C7 H9 N5 O | SMILES: | CNC1=Nc2n(C)cnc2C(=O)N1 | InChi: | InChI=1S/C7H9N5O/c1-8-7-10-5-4(6(13)11-7)9-3-12(5)2/h3H,1-2H3,(H2,8,10,11,13) | 定義日: | 2016-01-06 | 最終更新日: | 2016-07-15 | 公開日: | 2016-07-20 | 識別子(ID): | 9-methyl-2-(methylamino)-1H-purin-6-one |
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| VIS | 表記: | 2-chloranyl-~{N}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-benzamide | 組成式: | C19 H14 Cl2 N2 O3 S | SMILES: | C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)Nc2ccc(Cl)c(c2)c3ccccn3 | InChi: | InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24) | 定義日: | 2016-06-03 | 最終更新日: | 2016-07-15 | 公開日: | 2016-07-20 | 識別子(ID): | 2-chloranyl-~{N}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-benzamide |
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| 46E | 表記: | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate | 組成式: | C33 H66 N O8 P | SMILES: | O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCC | InChi: | InChI=1S/C33H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38)/t31-/m1/s1 | 定義日: | 2015-02-10 | 最終更新日: | 2016-07-15 | 公開日: | 2016-07-20 | 識別子(ID): | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate |
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| 51C | 表記: | (6R)-1,6-anhydro-2-O-heptyl-6-(hydroxymethyl)-D-galactitol | 組成式: | C14 H28 O6 | SMILES: | OC1C(OCC(C(O)C1O)OCCCCCCC)CO | InChi: | InChI=1S/C14H28O6/c1-2-3-4-5-6-7-19-11-9-20-10(8-15)12(16)14(18)13(11)17/h10-18H,2-9H2,1H3/t10-,11+,12-,13-,14+/m1/s1 | 定義日: | 2015-07-09 | 最終更新日: | 2016-07-15 | 公開日: | 2016-07-20 | 識別子(ID): | (6R)-1,6-anhydro-2-O-heptyl-6-(hydroxymethyl)-D-galactitol |
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| 5DN | 表記: | 2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid | 組成式: | C16 H9 Br F N O2 | SMILES: | OC(c1c3c(nc(c1)c2cc(ccc2)Br)c(F)ccc3)=O | InChi: | InChI=1S/C16H9BrFNO2/c17-10-4-1-3-9(7-10)14-8-12(16(20)21)11-5-2-6-13(18)15(11)19-14/h1-8H,(H,20,21) | 定義日: | 2015-09-10 | 最終更新日: | 2016-07-15 | 公開日: | 2016-07-20 | 識別子(ID): | 2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid |
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| 5E1 | 表記: | 2-(3-bromophenyl)quinoline-4-carboxylic acid | 組成式: | C16 H10 Br N O2 | SMILES: | Brc1cccc(c1)c2cc(c3c(n2)cccc3)C(O)=O | InChi: | InChI=1S/C16H10BrNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9H,(H,19,20) | 定義日: | 2015-09-15 | 最終更新日: | 2016-07-15 | 公開日: | 2016-07-20 | 識別子(ID): | 2-(3-bromophenyl)quinoline-4-carboxylic acid |
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| 5E2 | 表記: | 2-(3-bromophenyl)-6-chloroquinoline-4-carboxylic acid | 組成式: | C16 H9 Br Cl N O2 | SMILES: | c2(C(O)=O)cc(c1cc(ccc1)Br)nc3ccc(Cl)cc23 | InChi: | InChI=1S/C16H9BrClNO2/c17-10-3-1-2-9(6-10)15-8-13(16(20)21)12-7-11(18)4-5-14(12)19-15/h1-8H,(H,20,21) | 定義日: | 2015-09-15 | 最終更新日: | 2016-07-15 | 公開日: | 2016-07-20 | 識別子(ID): | 2-(3-bromophenyl)-6-chloroquinoline-4-carboxylic acid |
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| LSH | 表記: | [(1R,5R,7R,8S)-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate | 組成式: | C11 H16 N3 O10 P S | SMILES: | CC1=CN([CH]2O[C]3(CO[P](O)(O)=O)C[S](=O)(=O)N[CH]2[CH]3O)C(=O)NC1=O | InChi: | InChI=1S/C11H16N3O10PS/c1-5-2-14(10(17)12-8(5)16)9-6-7(15)11(24-9,3-23-25(18,19)20)4-26(21,22)13-6/h2,6-7,9,13,15H,3-4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,9-,11+/m1/s1 | 定義日: | 2015-08-05 | 最終更新日: | 2016-07-15 | 公開日: | 2016-07-20 | 識別子(ID): | [(1R,5R,7R,8S)-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate |
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| LST | 表記: | [(1R,5R,7R,8S)-2-methyl-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate | 組成式: | C12 H18 N3 O10 P S | SMILES: | CN1[CH]2[CH](O)[C](CO[P](O)(O)=O)(C[S]1(=O)=O)O[CH]2N3C=C(C)C(=O)NC3=O | InChi: | InChI=1S/C12H18N3O10PS/c1-6-3-15(11(18)13-9(6)17)10-7-8(16)12(25-10,4-24-26(19,20)21)5-27(22,23)14(7)2/h3,7-8,10,16H,4-5H2,1-2H3,(H,13,17,18)(H2,19,20,21)/t7-,8+,10-,12+/m1/s1 | 定義日: | 2015-08-07 | 最終更新日: | 2016-07-15 | 公開日: | 2016-07-20 | 識別子(ID): | [(1R,5R,7R,8S)-2-methyl-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate |
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| M4D | 表記: | 5-(4-azanylbutyl)-3-pentyl-quinolin-2-amine | 組成式: | C18 H27 N3 | SMILES: | CCCCCc1cc2c(CCCCN)cccc2nc1N | InChi: | InChI=1S/C18H27N3/c1-2-3-4-9-15-13-16-14(8-5-6-12-19)10-7-11-17(16)21-18(15)20/h7,10-11,13H,2-6,8-9,12,19H2,1H3,(H2,20,21) | 定義日: | 2015-07-07 | 最終更新日: | 2016-07-15 | 公開日: | 2016-07-20 | 識別子(ID): | 5-(4-azanylbutyl)-3-pentyl-quinolin-2-amine |
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| M8D | 表記: | 5-[[3-(aminomethyl)phenyl]methyl]-3-pentyl-quinolin-2-amine | 組成式: | C22 H27 N3 | SMILES: | CCCCCc1cc2c(Cc3cccc(CN)c3)cccc2nc1N | InChi: | InChI=1S/C22H27N3/c1-2-3-4-9-19-14-20-18(10-6-11-21(20)25-22(19)24)13-16-7-5-8-17(12-16)15-23/h5-8,10-12,14H,2-4,9,13,15,23H2,1H3,(H2,24,25) | 定義日: | 2015-07-07 | 最終更新日: | 2016-07-15 | 公開日: | 2016-07-20 | 識別子(ID): | 5-[[3-(aminomethyl)phenyl]methyl]-3-pentyl-quinolin-2-amine |
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| 6JG | 表記: | N-{4-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenoxy]phenyl}acetamide | 組成式: | C20 H15 N3 O2 S | SMILES: | c1cc(ccc1Oc2ccccc2c4nc3ccncc3s4)NC(=O)C | InChi: | InChI=1S/C20H15N3O2S/c1-13(24)22-14-6-8-15(9-7-14)25-18-5-3-2-4-16(18)20-23-17-10-11-21-12-19(17)26-20/h2-12H,1H3,(H,22,24) | 定義日: | 2016-04-14 | 最終更新日: | 2016-07-15 | 公開日: | 2016-07-20 | 識別子(ID): | N-{4-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenoxy]phenyl}acetamide |
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