| 4ZE | Name: | 4-amino-2-methylphenol | Formula: | C7 H9 N O | SMILES: | Oc1ccc(N)cc1C | InChi: | InChI=1S/C7H9NO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,8H2,1H3 | Definition date: | 2013-07-30 | Last modified: | 2014-02-21 | Release date: | 2014-02-26 | Identifier: | 4-amino-2-methylphenol |
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| 5ZE | Name: | 4,6-dimethylpyrimidin-2-amine | Formula: | C6 H9 N3 | SMILES: | n1c(cc(nc1N)C)C | InChi: | InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9) | Definition date: | 2013-07-30 | Last modified: | 2014-02-21 | Release date: | 2014-02-26 | Identifier: | 4,6-dimethylpyrimidin-2-amine |
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| 6H6 | Name: | 3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid | Formula: | C10 H9 N O4 | SMILES: | [O-]C(=O)CCN1c2ccccc2OC1=O | InChi: | InChI=1S/C10H9NO4/c12-9(13)5-6-11-7-3-1-2-4-8(7)15-10(11)14/h1-4H,5-6H2,(H,12,13)/p-1 | Definition date: | 2013-02-07 | Last modified: | 2014-02-21 | Release date: | 2014-02-26 | Identifier: | 3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoate |
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| QDM | Name: | TDP-3,6-dideoxy-3-N,N-dimethylglucose | Formula: | C18 H31 N3 O14 P2 | SMILES: | O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(O)C(N(C)C)C3O)C)O)O)C | InChi: | InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1 | Definition date: | 2014-02-17 | Last modified: | 2014-02-21 | Release date: | 2014-02-26 | Identifier: | (2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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| 3OM | Name: | (3S)-1-octen-3-ol | Formula: | C8 H16 O | SMILES: | OC(/C=C)CCCCC | InChi: | InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1 | Definition date: | 2014-02-19 | Last modified: | 2014-02-21 | Release date: | 2014-02-26 | Identifier: | (3S)-oct-1-en-3-ol |
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| SH2 | Name: | (R)-N-(3-((2-(benzo[d][1,3]dioxol-5-yl)ethyl)amino)-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide | Formula: | 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 | Definition date: | 2013-11-14 | Last modified: | 2014-02-21 | Release date: | 2014-02-26 | Identifier: | (2R)-N-(3-{[2-(1,3-benzodioxol-5-yl)ethyl]amino}-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide |
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| 8ZE | Name: | 2,3-dihydro-1,4-benzodioxin-6-ylmethanol | Formula: | C9 H10 O3 | SMILES: | O1c2c(OCC1)cc(cc2)CO | InChi: | InChI=1S/C9H10O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5,10H,3-4,6H2 | Definition date: | 2013-07-31 | Last modified: | 2014-02-21 | Release date: | 2014-02-26 | Identifier: | 2,3-dihydro-1,4-benzodioxin-6-ylmethanol |
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| F4D | Name: | 4,4'-[(3-{[(4-fluorophenyl)sulfonyl]amino}pyridine-2,6-diyl)bis(oxy)]dibenzenecarboximidamide | Formula: | C25 H21 F N6 O4 S | SMILES: | Fc1ccc(cc1)S(=O)(=O)Nc4ccc(Oc2ccc(C(=[N@H])N)cc2)nc4Oc3ccc(C(=[N@H])N)cc3 | InChi: | InChI=1S/C25H21FN6O4S/c26-17-5-11-20(12-6-17)37(33,34)32-21-13-14-22(35-18-7-1-15(2-8-18)23(27)28)31-25(21)36-19-9-3-16(4-10-19)24(29)30/h1-14,32H,(H3,27,28)(H3,29,30) | Definition date: | 2013-09-08 | Last modified: | 2014-02-21 | Release date: | 2014-02-26 | Identifier: | 4,4'-[(3-{[(4-fluorophenyl)sulfonyl]amino}pyridine-2,6-diyl)bis(oxy)]dibenzenecarboximidamide |
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| 1DK | Name: | {4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2,4,5-trimethylphenyl)-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid | Formula: | C26 H23 N O5 S | SMILES: | O=C(C2=C(O)C(=O)N(c1ccc(cc1)CC(=O)O)C2c3cc(c(cc3C)C)C)c4sccc4 | InChi: | InChI=1S/C26H23NO5S/c1-14-11-16(3)19(12-15(14)2)23-22(24(30)20-5-4-10-33-20)25(31)26(32)27(23)18-8-6-17(7-9-18)13-21(28)29/h4-12,23,31H,13H2,1-3H3,(H,28,29)/t23-/m1/s1 | Definition date: | 2012-12-11 | Last modified: | 2014-02-21 | Release date: | 2014-02-26 | Identifier: | {4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2,4,5-trimethylphenyl)-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid |
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| 22H | Name: | 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-D-glucitol | Formula: | C11 H22 N O11 P | SMILES: | O=P(OCC(O)C(O)C(OC(C(=O)O)C)C(NC(=O)C)CO)(O)O | InChi: | InChI=1S/C11H22NO11P/c1-5(11(17)18)23-10(7(3-13)12-6(2)14)9(16)8(15)4-22-24(19,20)21/h5,7-10,13,15-16H,3-4H2,1-2H3,(H,12,14)(H,17,18)(H2,19,20,21)/t5-,7+,8-,9-,10-/m1/s1 | Definition date: | 2013-08-23 | Last modified: | 2014-02-21 | Release date: | 2014-02-26 | Identifier: | 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-D-glucitol |
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| 7B7 | Name: | 1-(4-aminobenzyl)-3-{2-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea | Formula: | C21 H26 N4 O3 | SMILES: | O=C(N2C(c1c(OC)cccc1)CCC2)CNC(=O)NCc3ccc(N)cc3 | InChi: | InChI=1S/C21H26N4O3/c1-28-19-7-3-2-5-17(19)18-6-4-12-25(18)20(26)14-24-21(27)23-13-15-8-10-16(22)11-9-15/h2-3,5,7-11,18H,4,6,12-14,22H2,1H3,(H2,23,24,27)/t18-/m1/s1 | Definition date: | 2013-02-15 | Last modified: | 2014-02-14 | Release date: | 2014-02-19 | Identifier: | 1-(4-aminobenzyl)-3-{2-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea |
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| M00 | Name: | N-[(2S)-1-hydroxybutan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide | Formula: | C15 H19 N3 O3 | SMILES: | O=C(NC(CC)CO)CCC2=Nc1c(cccc1)C(=O)N2 | InChi: | InChI=1S/C15H19N3O3/c1-2-10(9-19)16-14(20)8-7-13-17-12-6-4-3-5-11(12)15(21)18-13/h3-6,10,19H,2,7-9H2,1H3,(H,16,20)(H,17,18,21)/t10-/m0/s1 | Definition date: | 2013-06-17 | Last modified: | 2014-02-14 | Release date: | 2014-02-19 | Identifier: | N-[(2S)-1-hydroxybutan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide |
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| 2SW | Name: | [(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid | Formula: | C28 H35 Cl2 N O5 S | SMILES: | O=C(O)CC3(C(=O)N(C(CS(=O)(=O)C(C)(C)C)CC)C(c1ccc(Cl)cc1)C(c2cccc(Cl)c2)C3)C | InChi: | InChI=1S/C28H35Cl2NO5S/c1-6-22(17-37(35,36)27(2,3)4)31-25(18-10-12-20(29)13-11-18)23(19-8-7-9-21(30)14-19)15-28(5,26(31)34)16-24(32)33/h7-14,22-23,25H,6,15-17H2,1-5H3,(H,32,33)/t22-,23+,25+,28+/m0/s1 | Definition date: | 2014-01-25 | Last modified: | 2014-02-14 | Release date: | 2014-02-19 | Identifier: | [(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid |
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| 2ZM | Name: | 5-nitro-1H-benzimidazole | Formula: | C7 H5 N3 O2 | SMILES: | [O-][N+](=O)c1cc2ncnc2cc1 | InChi: | InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9) | Definition date: | 2013-09-20 | Last modified: | 2014-02-14 | Release date: | 2014-02-19 | Identifier: | 5-nitro-1H-benzimidazole |
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| M7K | Name: | 7-{2-[(3-fluorobenzyl)amino]ethyl}quinolin-2-amine | Formula: | C18 H18 F N3 | SMILES: | Fc1cccc(c1)CNCCc2cc3nc(ccc3cc2)N | InChi: | InChI=1S/C18H18FN3/c19-16-3-1-2-14(10-16)12-21-9-8-13-4-5-15-6-7-18(20)22-17(15)11-13/h1-7,10-11,21H,8-9,12H2,(H2,20,22) | Definition date: | 2013-10-09 | Last modified: | 2014-02-14 | Release date: | 2014-02-19 | Identifier: | 7-{2-[(3-fluorobenzyl)amino]ethyl}quinolin-2-amine |
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| M95 | Name: | (2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide | Formula: | C20 H19 N3 O3 | SMILES: | O=C3N=C(C=CC(=O)NC(Cc1ccccc1)CO)Nc2ccccc23 | InChi: | InChI=1S/C20H19N3O3/c24-13-15(12-14-6-2-1-3-7-14)21-19(25)11-10-18-22-17-9-5-4-8-16(17)20(26)23-18/h1-11,15,24H,12-13H2,(H,21,25)(H,22,23,26)/b11-10+/t15-/m0/s1 | Definition date: | 2013-06-17 | Last modified: | 2014-02-14 | Release date: | 2014-02-19 | Identifier: | (2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide |
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| 1V9 | Name: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide | Formula: | 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 | Definition date: | 2013-06-17 | Last modified: | 2014-02-14 | Release date: | 2014-02-19 | Identifier: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide |
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| 1VA | Name: | N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide | Formula: | C20 H21 N3 O3 | SMILES: | O=C(NC(Cc1ccccc1)CO)CCC3=Nc2c(cccc2)C(=O)N3 | InChi: | InChI=1S/C20H21N3O3/c24-13-15(12-14-6-2-1-3-7-14)21-19(25)11-10-18-22-17-9-5-4-8-16(17)20(26)23-18/h1-9,15,24H,10-13H2,(H,21,25)(H,22,23,26)/t15-/m0/s1 | Definition date: | 2013-06-17 | Last modified: | 2014-02-14 | Release date: | 2014-02-19 | Identifier: | N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide |
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| 1VB | Name: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide | Formula: | C19 H20 N4 O4 S | SMILES: | O=S(=O)(N)c1ccc(cc1)C(NC(=O)CCC3=Nc2c(cccc2)C(=O)N3)C | InChi: | InChI=1S/C19H20N4O4S/c1-12(13-6-8-14(9-7-13)28(20,26)27)21-18(24)11-10-17-22-16-5-3-2-4-15(16)19(25)23-17/h2-9,12H,10-11H2,1H3,(H,21,24)(H2,20,26,27)(H,22,23,25)/t12-/m0/s1 | Definition date: | 2013-06-17 | Last modified: | 2014-02-14 | Release date: | 2014-02-19 | Identifier: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide |
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| 1VC | Name: | methyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]-L-phenylalaninate | Formula: | C21 H21 N3 O4 | SMILES: | O=C(OC)C(NC(=O)CCC2=Nc1c(cccc1)C(=O)N2)Cc3ccccc3 | InChi: | InChI=1S/C21H21N3O4/c1-28-21(27)17(13-14-7-3-2-4-8-14)23-19(25)12-11-18-22-16-10-6-5-9-15(16)20(26)24-18/h2-10,17H,11-13H2,1H3,(H,23,25)(H,22,24,26)/t17-/m0/s1 | Definition date: | 2013-06-17 | Last modified: | 2014-02-14 | Release date: | 2014-02-19 | Identifier: | methyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]-L-phenylalaninate |
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| 1VD | Name: | N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide | Formula: | C22 H21 N5 O2 | SMILES: | O=C1c4ccccc4N=C(N1)CCC(=O)NC(c2ccc(cc2)n3ccnc3)C | InChi: | InChI=1S/C22H21N5O2/c1-15(16-6-8-17(9-7-16)27-13-12-23-14-27)24-21(28)11-10-20-25-19-5-3-2-4-18(19)22(29)26-20/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,26,29)/t15-/m0/s1 | Definition date: | 2013-06-17 | Last modified: | 2014-02-14 | Release date: | 2014-02-19 | Identifier: | N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide |
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| 1VM | Name: | 7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine | Formula: | C20 H17 N7 S | SMILES: | n1ccsc1c2nc5c(n2c4cc3nc(nc(N)c3cc4)N)cc(c(c5)C)C | InChi: | InChI=1S/C20H17N7S/c1-10-7-15-16(8-11(10)2)27(18(24-15)19-23-5-6-28-19)12-3-4-13-14(9-12)25-20(22)26-17(13)21/h3-9H,1-2H3,(H4,21,22,25,26) | Definition date: | 2013-06-20 | Last modified: | 2014-02-14 | Release date: | 2014-02-19 | Identifier: | 7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine |
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| 1VN | Name: | 6-chloro-7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine | Formula: | C20 H16 Cl N7 S | SMILES: | Clc5cc1c(nc(nc1N)N)cc5n2c4c(nc2c3nccs3)cc(c(c4)C)C | InChi: | InChI=1S/C20H16ClN7S/c1-9-5-14-16(6-10(9)2)28(18(25-14)19-24-3-4-29-19)15-8-13-11(7-12(15)21)17(22)27-20(23)26-13/h3-8H,1-2H3,(H4,22,23,26,27) | Definition date: | 2013-06-20 | Last modified: | 2014-02-14 | Release date: | 2014-02-19 | Identifier: | 6-chloro-7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine |
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| 1VO | Name: | 7-[5,6-dimethyl-2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine | Formula: | C20 H17 N7 S | SMILES: | n5c(c1nc4c(n1c3cc2nc(nc(N)c2cc3)N)cc(c(c4)C)C)csc5 | InChi: | InChI=1S/C20H17N7S/c1-10-5-15-17(6-11(10)2)27(19(24-15)16-8-28-9-23-16)12-3-4-13-14(7-12)25-20(22)26-18(13)21/h3-9H,1-2H3,(H4,21,22,25,26) | Definition date: | 2013-06-20 | Last modified: | 2014-02-14 | Release date: | 2014-02-19 | Identifier: | 7-[5,6-dimethyl-2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine |
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| 1VW | Name: | 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione | Formula: | C26 H26 N6 O3 | SMILES: | O=C2c1ccccc1C(=O)N2CC6c3ccccc3CCN6C(=O)C5CCCCC5c4nnnn4 | InChi: | InChI=1S/C26H26N6O3/c33-24(19-10-4-3-9-18(19)23-27-29-30-28-23)31-14-13-16-7-1-2-8-17(16)22(31)15-32-25(34)20-11-5-6-12-21(20)26(32)35/h1-2,5-8,11-12,18-19,22H,3-4,9-10,13-15H2,(H,27,28,29,30)/t18-,19+,22+/m0/s1 | Definition date: | 2013-06-24 | Last modified: | 2014-02-14 | Release date: | 2014-02-19 | Identifier: | 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione |
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