 | | 4CT | | Name: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-ol | | Formula: | C18 H20 Cl N5 O S | | SMILES: | Clc4ccc(SCC3CN(Cc2cnc1c2ncnc1N)CC3O)cc4 | | InChi: | InChI=1S/C18H20ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,21,25H,6-9H2,(H2,20,22,23)/t12-,15+/m1/s1 | | Definition date: | 2010-07-29 | | Last modified: | 2011-06-04 | | Identifier: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-ol |
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 | | 4E6 | | Name: | (4E,6E)-hexadeca-1,4,6-triene | | Formula: | C16 H28 | | SMILES: | C(=C/C=C/CCCCCCCCC)CC=C | | InChi: | InChI=1S/C16H28/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3,7,9,11,13H,1,4-6,8,10,12,14-16H2,2H3/b9-7+,13-11+ | | Definition date: | 2010-10-12 | | Last modified: | 2011-06-04 | | Identifier: | (4E,6E)-hexadeca-1,4,6-triene |
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 | | 4EA | | Name: | (1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL]PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE | | Formula: | C23 H22 N4 O | | SMILES: | n1ccc(cc1)C=Cc4cc(OCC(N)Cc3c2ccccc2nc3)cnc4 | | InChi: | InChI=1S/C23H22N4O/c24-20(12-19-14-27-23-4-2-1-3-22(19)23)16-28-21-11-18(13-26-15-21)6-5-17-7-9-25-10-8-17/h1-11,13-15,20,27H,12,16,24H2/b6-5+/t20-/m0/s1 | | Definition date: | 2005-12-23 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-1-(1H-indol-3-yl)-3-({5-[(E)-2-pyridin-4-ylethenyl]pyridin-3-yl}oxy)propan-2-amine |
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 | | 4EB | | Name: | 4-({2-[(2,4-DIMETHYLPHENYL)SULFANYL]ETHYL}AMINO)-N-[(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITROBENZENESULFONAMIDE | | Formula: | C29 H26 F N3 O5 S2 | | SMILES: | Fc1ccc(cc1)c2ccc(cc2)C(=O)NS(=O)(=O)c3ccc(c([N+]([O-])=O)c3)NCCSc4ccc(cc4C)C | | InChi: | InChI=1S/C29H26FN3O5S2/c1-19-3-14-28(20(2)17-19)39-16-15-31-26-13-12-25(18-27(26)33(35)36)40(37,38)32-29(34)23-6-4-21(5-7-23)22-8-10-24(30)11-9-22/h3-14,17-18,31H,15-16H2,1-2H3,(H,32,34) | | Definition date: | 2005-03-09 | | Last modified: | 2011-06-04 | | Identifier: | N-{[4-({2-[(2,4-dimethylphenyl)sulfanyl]ethyl}amino)-3-nitrophenyl]sulfonyl}-4'-fluorobiphenyl-4-carboxamide |
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 | | 4F8 | | Name: | 2-PHENYL-1H-IMIDAZOLE-4,5-DICARBOXYLIC ACID | | Formula: | C11 H8 N2 O4 | | SMILES: | O=C(O)c2nc(c1ccccc1)nc2C(=O)O | | InChi: | InChI=1S/C11H8N2O4/c14-10(15)7-8(11(16)17)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)(H,16,17) | | Definition date: | 2010-08-25 | | Last modified: | 2011-06-04 | | Identifier: | 2-phenyl-1H-imidazole-4,5-dicarboxylic acid |
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 | | 4FA | | Name: | 4-FLUOROPHENETHYL ALCOHOL | | Formula: | C8 H9 F O | | SMILES: | Fc1ccc(cc1)CCO | | InChi: | InChI=1S/C8H9FO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2 | | Definition date: | 2003-04-01 | | Last modified: | 2011-06-04 | | Identifier: | 2-(4-fluorophenyl)ethanol |
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 | | 4FC | | Name: | 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID | | Formula: | C13 H9 F O2 | | SMILES: | Fc2ccc(c1ccc(C(=O)O)cc1)cc2 | | InChi: | InChI=1S/C13H9FO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16) | | Definition date: | 2005-03-04 | | Last modified: | 2011-06-04 | | Identifier: | 4'-fluorobiphenyl-4-carboxylic acid |
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 | | 4FF | | Name: | 5-METHYL-2-PHENYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID | | Formula: | C11 H10 N2 O2 | | SMILES: | O=C(O)c2nc(c1ccccc1)nc2C | | InChi: | InChI=1S/C11H10N2O2/c1-7-9(11(14)15)13-10(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)(H,14,15) | | Definition date: | 2010-08-25 | | Last modified: | 2011-06-04 | | Identifier: | 5-methyl-2-phenyl-1H-imidazole-4-carboxylic acid |
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 | | 4FI | | Name: | (2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid | | Formula: | C24 H21 N3 O3 | | SMILES: | O=C(O)C(NC(=O)c1cc(nn1C)c2ccccc2)Cc4cc3ccccc3cc4 | | InChi: | InChI=1S/C24H21N3O3/c1-27-22(15-20(26-27)18-8-3-2-4-9-18)23(28)25-21(24(29)30)14-16-11-12-17-7-5-6-10-19(17)13-16/h2-13,15,21H,14H2,1H3,(H,25,28)(H,29,30)/t21-/m1/s1 | | Definition date: | 2009-10-23 | | Last modified: | 2011-06-04 | | Identifier: | (2R)-2-{[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]amino}-3-(naphthalen-2-yl)propanoic acid (non-preferred name) |
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 | | 4FP | | Name: | 4-(4-FLUOROBENZYL)PIPERIDINE | | Formula: | C12 H16 F N | | SMILES: | Fc1ccc(cc1)CC2CCNCC2 | | InChi: | InChI=1S/C12H16FN/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h1-4,11,14H,5-9H2 | | Definition date: | 2007-01-12 | | Last modified: | 2011-06-04 | | Identifier: | 4-(4-fluorobenzyl)piperidine |
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 | | 4FY | | Name: | 4-(MORPHOLIN-4-YLCARBONYL)-2-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID | | Formula: | C15 H15 N3 O4 | | SMILES: | O=C(c2nc(c1ccccc1)nc2C(=O)O)N3CCOCC3 | | InChi: | InChI=1S/C15H15N3O4/c19-14(18-6-8-22-9-7-18)11-12(15(20)21)17-13(16-11)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)(H,20,21) | | Definition date: | 2010-08-25 | | Last modified: | 2011-06-04 | | Identifier: | 4-(morpholin-4-ylcarbonyl)-2-phenyl-1H-imidazole-5-carboxylic acid |
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 | | 4G2 | | Name: | 2-(3-CHLORO-PHENYL)-5-METHYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID | | Formula: | C11 H9 Cl N2 O2 | | SMILES: | Clc1cccc(c1)c2nc(c(n2)C)C(=O)O | | InChi: | InChI=1S/C11H9ClN2O2/c1-6-9(11(15)16)14-10(13-6)7-3-2-4-8(12)5-7/h2-5H,1H3,(H,13,14)(H,15,16) | | Definition date: | 2010-08-25 | | Last modified: | 2011-06-04 | | Identifier: | 2-(3-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylic acid |
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 | | 4G8 | | Name: | 4-[BENZYL(CARBOXYMETHYL)CARBAMOYL]-2-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID | | Formula: | C20 H17 N3 O5 | | SMILES: | O=C(O)CN(C(=O)c2nc(c1ccccc1)nc2C(=O)O)Cc3ccccc3 | | InChi: | InChI=1S/C20H17N3O5/c24-15(25)12-23(11-13-7-3-1-4-8-13)19(26)16-17(20(27)28)22-18(21-16)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,21,22)(H,24,25)(H,27,28) | | Definition date: | 2010-08-25 | | Last modified: | 2011-06-04 | | Identifier: | 4-[benzyl(carboxymethyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid |
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 | | 4GE | | Name: | 5-[BENZYL(METHYL)CARBAMOYL]-2-(3-CHLOROPHENYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID | | Formula: | C19 H16 Cl N3 O3 | | SMILES: | Clc1cccc(c1)c2nc(c(n2)C(=O)N(Cc3ccccc3)C)C(=O)O | | InChi: | InChI=1S/C19H16ClN3O3/c1-23(11-12-6-3-2-4-7-12)18(24)15-16(19(25)26)22-17(21-15)13-8-5-9-14(20)10-13/h2-10H,11H2,1H3,(H,21,22)(H,25,26) | | Definition date: | 2010-08-25 | | Last modified: | 2011-06-04 | | Identifier: | 5-[benzyl(methyl)carbamoyl]-2-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid |
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 | | 4GH | | Name: | N-{(2S,3R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide | | Formula: | C50 H99 N O7 | | SMILES: | O=C(NC(COC1OC(CC(O)C1O)CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(55)51-45(43-57-50-49(56)47(54)41-44(42-52)58-50)46(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h44-47,49-50,52-54,56H,3-43H2,1-2H3,(H,51,55)/t44-,45-,46+,47-,49+,50-/m0/s1 | | Definition date: | 2010-12-06 | | Last modified: | 2011-06-04 | | Identifier: | N-{(2S,3R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide |
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 | | 4HD | | Name: | (4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid | | Formula: | C22 H32 O3 | | SMILES: | O=C(O)CCC(O)C=CC=C/CC=C/CC=C/CC=C/CC=C/CC | | InChi: | InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+/t21-/m1/s1 | | Definition date: | 2008-06-02 | | Last modified: | 2011-06-04 | | Identifier: | (4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid |
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 | | 4HG | | Name: | N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE | | Formula: | C12 H9 I N2 O4 | | SMILES: | O=C(O)CNC(=O)c2ncc1c(I)cccc1c2O | | InChi: | InChI=1S/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17) | | Definition date: | 2006-02-22 | | Last modified: | 2011-06-04 | | Identifier: | N-[(4-hydroxy-8-iodoisoquinolin-3-yl)carbonyl]glycine |
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 | | 4HY | | Name: | [4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC ACID | | Formula: | C14 H9 I3 O4 | | SMILES: | Ic2cc(Oc1c(I)cc(cc1I)CC(=O)O)ccc2O | | InChi: | InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20) | | Definition date: | 2003-01-24 | | Last modified: | 2011-06-04 | | Identifier: | [4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid |
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 | | 4JZ | | Name: | 1-[5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-{3-[(pyridin-3-yloxy)methyl]-1H-pyrazol-5-yl}urea | | Formula: | C24 H27 N7 O2 | | SMILES: | O=C(N=C2/C=C(NN2c1ccc(cc1)C)C(C)(C)C)Nc3cc(nn3)COc4cccnc4 | | InChi: | InChI=1S/C24H27N7O2/c1-16-7-9-18(10-8-16)31-22(13-20(30-31)24(2,3)4)27-23(32)26-21-12-17(28-29-21)15-33-19-6-5-11-25-14-19/h5-14,30H,15H2,1-4H3,(H2,26,28,29,32)/b27-22+ | | Definition date: | 2009-02-04 | | Last modified: | 2011-06-04 | | Identifier: | 1-[(3E)-5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-{3-[(pyridin-3-yloxy)methyl]-1H-pyrazol-5-yl}urea |
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 | | 4MD | | Name: | N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide | | Formula: | C14 H15 Cl N2 O4 S2 | | SMILES: | Clc1ccc(cc1)CN(C)S(=O)(=O)c2ccc(cc2)S(=O)(=O)N | | InChi: | InChI=1S/C14H15ClN2O4S2/c1-17(10-11-2-4-12(15)5-3-11)23(20,21)14-8-6-13(7-9-14)22(16,18)19/h2-9H,10H2,1H3,(H2,16,18,19) | | Definition date: | 2008-06-03 | | Last modified: | 2011-06-04 | | Identifier: | N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide |
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 | | 4MF | | Name: | 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-4-METHYL-1H-INDOLE | | Formula: | C14 H18 N O6 P | | SMILES: | O=P(O)(O)OCC3OC(n2ccc1c(cccc12)C)CC3O | | InChi: | InChI=1S/C14H18NO6P/c1-9-3-2-4-11-10(9)5-6-15(11)14-7-12(16)13(21-14)8-20-22(17,18)19/h2-6,12-14,16H,7-8H2,1H3,(H2,17,18,19)/t12-,13+,14+/m0/s1 | | Definition date: | 2007-03-16 | | Last modified: | 2011-06-04 | | Identifier: | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-methyl-1H-indole |
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 | | 4MR | | Name: | 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE | | Formula: | C24 H22 N6 O4 | | SMILES: | O=C3NC(=O)NC(=O)C3(c2ccc(Oc1ccccc1)cc2)N5CCN(c4ncccn4)CC5 | | InChi: | InChI=1S/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33) | | Definition date: | 2007-02-16 | | Last modified: | 2011-06-04 | | Identifier: | 5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione |
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 | | 4NA | | Name: | 1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL | | Formula: | C16 H11 Cl O2 | | SMILES: | Clc2c(O)ccc1cc(ccc12)c3ccc(O)cc3 | | InChi: | InChI=1S/C16H11ClO2/c17-16-14-7-3-11(9-12(14)4-8-15(16)19)10-1-5-13(18)6-2-10/h1-9,18-19H | | Definition date: | 2005-03-02 | | Last modified: | 2011-06-04 | | Identifier: | 1-chloro-6-(4-hydroxyphenyl)naphthalen-2-ol |
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 | | 4NC | | Name: | 4-NITROCATECHOL | | Formula: | C6 H5 N O4 | | SMILES: | [O-][N+](=O)c1cc(O)c(O)cc1 | | InChi: | InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 4-nitrobenzene-1,2-diol |
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 | | 4ND | | Name: | N4-(N,N-DIPHENYLCARBAMOYL)-AMINOGUANIDINE | | Formula: | C14 H15 N5 O | | SMILES: | O=C(N(c1ccccc1)c2ccccc2)NNC(=[N@H])N | | InChi: | InChI=1S/C14H15N5O/c15-13(16)17-18-14(20)19(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,18,20)(H4,15,16,17) | | Definition date: | 2003-01-24 | | Last modified: | 2011-06-04 | | Identifier: | 2-carbamimidoyl-N,N-diphenylhydrazinecarboxamide |
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