 | | 3FV | | Name: | 4-chloro-1-(piperidin-4-yl)-N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide | | Formula: | C17 H18 Cl N7 O | | SMILES: | Clc1cn(nc1C(=O)Nc3cnnc3c2ncccc2)C4CCNCC4 | | InChi: | InChI=1S/C17H18ClN7O/c18-12-10-25(11-4-7-19-8-5-11)24-15(12)17(26)22-14-9-21-23-16(14)13-3-1-2-6-20-13/h1-3,6,9-11,19H,4-5,7-8H2,(H,21,23)(H,22,26) | | Definition date: | 2014-08-12 | | Last modified: | 2014-10-17 | | Release date: | 2014-10-22 | | Identifier: | 4-chloro-1-(piperidin-4-yl)-N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide |
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 | | 3H3 | | Name: | 4-{(2R,5S,6E)-2-hydroxy-5-methyl-7-[(2R,3S,4E,6Z,10E)-3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxooct-6-en-1-yl}piperidine-2,6-dione | | Formula: | C26 H35 N O6 | | SMILES: | O=C1NC(=O)CC(C1)CC(O)CC(=O)C(/C=C(/C2OC(=O)C=CCCC=CC=CC2C)C)C | | InChi: | InChI=1S/C26H35NO6/c1-17-10-8-6-4-5-7-9-11-25(32)33-26(17)19(3)12-18(2)22(29)16-21(28)13-20-14-23(30)27-24(31)15-20/h4,6,8-12,17-18,20-21,26,28H,5,7,13-16H2,1-3H3,(H,27,30,31)/b6-4-,10-8+,11-9+,19-12+/t17-,18-,21+,26+/m0/s1 | | Definition date: | 2014-08-19 | | Last modified: | 2014-10-17 | | Release date: | 2014-10-22 | | Identifier: | 4-{(2R,5S,6E)-2-hydroxy-5-methyl-7-[(2R,3S,4E,6Z,10E)-3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxooct-6-en-1-yl}piperidine-2,6-dione |
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 | | 3HE | | Name: | 4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione | | Formula: | C15 H23 N O4 | | SMILES: | O=C2NC(=O)CC(CC(O)C1C(=O)C(C)CC(C)C1)C2 | | InChi: | InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 | | Definition date: | 2014-08-19 | | Last modified: | 2014-10-17 | | Release date: | 2014-10-22 | | Identifier: | 4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione |
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 | | D80 | | Name: | 2-butyl[1,3]oxazolo[4,5-c]quinolin-4-amine | | Formula: | C14 H15 N3 O | | SMILES: | n2c1ccccc1c3oc(nc3c2N)CCCC | | InChi: | InChI=1S/C14H15N3O/c1-2-3-8-11-17-12-13(18-11)9-6-4-5-7-10(9)16-14(12)15/h4-7H,2-3,8H2,1H3,(H2,15,16) | | Definition date: | 2014-05-15 | | Last modified: | 2014-10-17 | | Release date: | 2014-10-22 | | Identifier: | 2-butyl[1,3]oxazolo[4,5-c]quinolin-4-amine |
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 | | 2P1 | | Name: | N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide | | Formula: | C21 H15 F3 N4 O3 S | | SMILES: | FC(F)(F)c1cc(ccc1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4cnnc4nc3 | | InChi: | InChI=1S/C21H15F3N4O3S/c22-21(23,24)16-2-1-3-18(9-16)32(30,31)17-6-4-13(5-7-17)10-26-20(29)15-8-14-12-27-28-19(14)25-11-15/h1-9,11-12H,10H2,(H,26,29)(H,25,27,28) | | Definition date: | 2013-12-20 | | Last modified: | 2014-10-17 | | Release date: | 2014-10-22 | | Identifier: | N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide |
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 | | UAM | | Name: | Amicoumacin A | | Formula: | C20 H29 N3 O7 | | SMILES: | O=C(N)CC(N)C(O)C(O)C(=O)NC(C2OC(=O)c1c(cccc1O)C2)CC(C)C | | InChi: | InChI=1S/C20H29N3O7/c1-9(2)6-12(23-19(28)18(27)17(26)11(21)8-15(22)25)14-7-10-4-3-5-13(24)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,24,26-27H,6-8,21H2,1-2H3,(H2,22,25)(H,23,28)/t11-,12-,14-,17-,18-/m0/s1 | | Definition date: | 2014-09-25 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | (2S,3S,4S)-4-amino-2,3-dihydroxy-N~1~-{(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl]-3-methylbutyl}hexanediamide (non-preferred name) |
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 | | UW3 | | Name: | 5-amino-3-[7-(cyclobutyloxy)quinolin-3-yl]-1-cyclohexyl-1H-pyrazole-4-carboxamide | | Formula: | C23 H27 N5 O2 | | SMILES: | O=C(c1c(N)n(nc1c3cc4ccc(OC2CCC2)cc4nc3)C5CCCCC5)N | | InChi: | InChI=1S/C23H27N5O2/c24-22-20(23(25)29)21(27-28(22)16-5-2-1-3-6-16)15-11-14-9-10-18(12-19(14)26-13-15)30-17-7-4-8-17/h9-13,16-17H,1-8,24H2,(H2,25,29) | | Definition date: | 2014-09-22 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | 5-amino-3-[7-(cyclobutyloxy)quinolin-3-yl]-1-cyclohexyl-1H-pyrazole-4-carboxamide |
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 | | UWA | | Name: | 3-(7-ethoxynaphthalen-2-yl)-1-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | | Formula: | C21 H23 N5 O | | SMILES: | n1c(c2c(nc1)n(nc2c4cc3cc(OCC)ccc3cc4)CC(C)C)N | | InChi: | InChI=1S/C21H23N5O/c1-4-27-17-8-7-14-5-6-15(9-16(14)10-17)19-18-20(22)23-12-24-21(18)26(25-19)11-13(2)3/h5-10,12-13H,4,11H2,1-3H3,(H2,22,23,24) | | Definition date: | 2014-09-22 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | 3-(7-ethoxynaphthalen-2-yl)-1-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
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 | | UWB | | Name: | 3-(7-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | | Formula: | C23 H26 N6 O | | SMILES: | n1c(c2c(nc1)n(nc2c4cc3cc(OCC)ccc3cc4)CC5CCNCC5)N | | InChi: | InChI=1S/C23H26N6O/c1-2-30-19-6-5-16-3-4-17(11-18(16)12-19)21-20-22(24)26-14-27-23(20)29(28-21)13-15-7-9-25-10-8-15/h3-6,11-12,14-15,25H,2,7-10,13H2,1H3,(H2,24,26,27) | | Definition date: | 2014-09-22 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | 3-(7-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
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 | | LRY | | Name: | N-acetylmannosamine-6-phosphate | | Formula: | C8 H16 N O9 P | | SMILES: | O=P(OCC(O)C(O)C(O)C(C=O)NC(=O)C)(O)O | | InChi: | InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/t5-,6-,7-,8-/m1/s1 | | Definition date: | 2014-07-23 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | 2-(acetylamino)-2-deoxy-6-O-phosphono-D-mannose |
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 | | 2XB | | Name: | N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid | | Formula: | C19 H19 N5 O6 | | SMILES: | O=C(O)C(NC(=O)c1ccc(cc1)Cc3c2c(nc(nc2O)N)nc3)CCC(=O)O | | InChi: | InChI=1S/C19H19N5O6/c20-19-23-15-14(17(28)24-19)11(8-21-15)7-9-1-3-10(4-2-9)16(27)22-12(18(29)30)5-6-13(25)26/h1-4,8,12H,5-7H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t12-/m0/s1 | | Definition date: | 2014-08-15 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid |
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 | | 2ZW | | Name: | 3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-yl)phenyl]-1,2-oxazole-4-carboxamide | | Formula: | C20 H19 Cl N2 O2 | | SMILES: | Clc1ccccc1c2noc(c2C(=O)Nc3ccc(cc3)C(C)C)C | | InChi: | InChI=1S/C20H19ClN2O2/c1-12(2)14-8-10-15(11-9-14)22-20(24)18-13(3)25-23-19(18)16-6-4-5-7-17(16)21/h4-12H,1-3H3,(H,22,24) | | Definition date: | 2014-05-02 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | 3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-yl)phenyl]-1,2-oxazole-4-carboxamide |
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 | | 32X | | Name: | 5-aminoisoquinolin-1(4H)-one | | Formula: | C9 H8 N2 O | | SMILES: | O=C2N=CCc1c2cccc1N | | InChi: | InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-3,5H,4,10H2 | | Definition date: | 2014-06-02 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | 5-aminoisoquinolin-1(4H)-one |
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 | | 32Y | | Name: | 6-amino-5-iodo-2H-chromen-2-one | | Formula: | C9 H6 I N O2 | | SMILES: | Ic2c(ccc1OC(=O)C=Cc12)N | | InChi: | InChI=1S/C9H6INO2/c10-9-5-1-4-8(12)13-7(5)3-2-6(9)11/h1-4H,11H2 | | Definition date: | 2014-06-04 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | 6-amino-5-iodo-2H-chromen-2-one |
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 | | 1S8 | | Name: | N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide | | Formula: | C29 H24 N4 O3 | | SMILES: | O=C(c1ccccc1)Nc2ccc(cc2)Nc4nc(nc3c4cc(OC)c(O)c3)Cc5ccccc5 | | InChi: | InChI=1S/C29H24N4O3/c1-36-26-17-23-24(18-25(26)34)32-27(16-19-8-4-2-5-9-19)33-28(23)30-21-12-14-22(15-13-21)31-29(35)20-10-6-3-7-11-20/h2-15,17-18,34H,16H2,1H3,(H,31,35)(H,30,32,33) | | Definition date: | 2013-05-17 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide |
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 | | 1S9 | | Name: | [(4-{[4-(benzoylamino)phenyl]amino}-6-methoxyquinazolin-7-yl)oxy]acetic acid | | Formula: | C24 H20 N4 O5 | | SMILES: | O=C(c1ccccc1)Nc2ccc(cc2)Nc4ncnc3c4cc(OC)c(OCC(=O)O)c3 | | InChi: | InChI=1S/C24H20N4O5/c1-32-20-11-18-19(12-21(20)33-13-22(29)30)25-14-26-23(18)27-16-7-9-17(10-8-16)28-24(31)15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,28,31)(H,29,30)(H,25,26,27) | | Definition date: | 2013-05-17 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | [(4-{[4-(benzoylamino)phenyl]amino}-6-methoxyquinazolin-7-yl)oxy]acetic acid |
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 | | 1SE | | Name: | N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide | | Formula: | C19 H14 N4 O5 | | SMILES: | O=C(Nc2ccc(NC(=O)c1ccc(O)c([N+]([O-])=O)c1)cc2)c3ncccc3 | | InChi: | InChI=1S/C19H14N4O5/c24-17-9-4-12(11-16(17)23(27)28)18(25)21-13-5-7-14(8-6-13)22-19(26)15-3-1-2-10-20-15/h1-11,24H,(H,21,25)(H,22,26) | | Definition date: | 2013-05-17 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide |
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 | | 1SF | | Name: | 1-(3-nitrophenyl)dihydropyrimidine-2,4(1H,3H)-dione | | Formula: | C10 H9 N3 O4 | | SMILES: | [O-][N+](=O)c1cc(ccc1)N2C(=O)NC(=O)CC2 | | InChi: | InChI=1S/C10H9N3O4/c14-9-4-5-12(10(15)11-9)7-2-1-3-8(6-7)13(16)17/h1-3,6H,4-5H2,(H,11,14,15) | | Definition date: | 2013-05-17 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | 1-(3-nitrophenyl)dihydropyrimidine-2,4(1H,3H)-dione |
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 | | 1SG | | Name: | N-(4-{[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-methoxybenzoyl]amino}phenyl)pyridine-2-carboxamide | | Formula: | C24 H19 N5 O5 | | SMILES: | O=C4C(c3cc(C(=O)Nc2ccc(NC(=O)c1ncccc1)cc2)cc(OC)c3)=CNC(=O)N4 | | InChi: | InChI=1S/C24H19N5O5/c1-34-18-11-14(19-13-26-24(33)29-22(19)31)10-15(12-18)21(30)27-16-5-7-17(8-6-16)28-23(32)20-4-2-3-9-25-20/h2-13H,1H3,(H,27,30)(H,28,32)(H2,26,29,31,33) | | Definition date: | 2013-05-17 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | N-(4-{[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-methoxybenzoyl]amino}phenyl)pyridine-2-carboxamide |
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 | | 45R | | Name: | 7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1H-3-benzazepinium | | Formula: | C21 H23 N4 O2 | | SMILES: | O=C(c2c(OC)cc(c1cnnc1)cc2)Nc3cc4c(cc3)CC[NH2+]CC4 | | InChi: | InChI=1S/C21H22N4O2/c1-27-20-11-15(17-12-23-24-13-17)3-5-19(20)21(26)25-18-4-2-14-6-8-22-9-7-16(14)10-18/h2-5,10-13,22H,6-9H2,1H3,(H,23,24)(H,25,26)/p+1 | | Definition date: | 2014-05-13 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | 7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1H-3-benzazepinium |
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 | | ODN | | Name: | (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one | | Formula: | C20 H30 O6 | | SMILES: | O=C2C(C)C4CCC3C51C(C(O)C(O)(OC1)C23C4O)C(CCC5O)(C)C | | InChi: | InChI=1S/C20H30O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h9-13,15-16,21,23-25H,4-8H2,1-3H3/t9-,10+,11+,12+,13-,15-,16+,18-,19+,20-/m1/s1 | | Definition date: | 2014-04-25 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one |
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 | | 3I7 | | Name: | 3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propan-1-aminium | | Formula: | C19 H21 N4 O2 | | SMILES: | O=C(c2c(OCCC[NH3+])cc(c1cnnc1)cc2)Nc3ccccc3 | | InChi: | InChI=1S/C19H20N4O2/c20-9-4-10-25-18-11-14(15-12-21-22-13-15)7-8-17(18)19(24)23-16-5-2-1-3-6-16/h1-3,5-8,11-13H,4,9-10,20H2,(H,21,22)(H,23,24)/p+1 | | Definition date: | 2014-05-13 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | 3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propan-1-aminium |
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 | | 3J7 | | Name: | N~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine | | Formula: | C18 H19 N7 | | SMILES: | n2cc1cc(ccc1n2)c4nc3cnccc3c(n4)NCC(N)(C)C | | InChi: | InChI=1S/C18H19N7/c1-18(2,19)10-21-17-13-5-6-20-9-15(13)23-16(24-17)11-3-4-14-12(7-11)8-22-25-14/h3-9H,10,19H2,1-2H3,(H,22,25)(H,21,23,24) | | Definition date: | 2014-08-25 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | N~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine |
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 | | 3K4 | | Name: | (2S,3S)-3-methylaziridine-2-carboxylic acid | | Formula: | C4 H7 N O2 | | SMILES: | O=C(O)C1NC1C | | InChi: | InChI=1S/C4H7NO2/c1-2-3(5-2)4(6)7/h2-3,5H,1H3,(H,6,7)/t2-,3-/m0/s1 | | Definition date: | 2014-08-29 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | (2S,3S)-3-methylaziridine-2-carboxylic acid |
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 | | 3OO | | Name: | 3-bromo-N-[3-(tert-butylamino)propyl]benzamide | | Formula: | C14 H21 Br N2 O | | SMILES: | O=C(c1cc(Br)ccc1)NCCCNC(C)(C)C | | InChi: | InChI=1S/C14H21BrN2O/c1-14(2,3)17-9-5-8-16-13(18)11-6-4-7-12(15)10-11/h4,6-7,10,17H,5,8-9H2,1-3H3,(H,16,18) | | Definition date: | 2014-09-30 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | 3-bromo-N-[3-(tert-butylamino)propyl]benzamide |
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