 | | N7F | | Name: | 6-[(3S)-3-AMINOPIPERIDIN-1-YL]-5-BENZYL-4-OXO-3-(QUINOLIN-4-YLMETHYL)-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE | | Formula: | C29 H27 N7 O | | SMILES: | N#Cc2c1N=CN(C(=O)c1n(c2N3CCCC(N)C3)Cc4ccccc4)Cc5c6ccccc6ncc5 | | InChi: | InChI=1S/C29H27N7O/c30-15-24-26-27(29(37)35(19-33-26)17-21-12-13-32-25-11-5-4-10-23(21)25)36(16-20-7-2-1-3-8-20)28(24)34-14-6-9-22(31)18-34/h1-5,7-8,10-13,19,22H,6,9,14,16-18,31H2/t22-/m0/s1 | | Definition date: | 2011-10-28 | | Last modified: | 2014-09-05 | | Identifier: | 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-4-ylmethyl)-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile |
|
 | | N85 | | Name: | N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine | | Formula: | C16 H19 N3 O7 | | SMILES: | O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c3cc2ccccc2n3 | | InChi: | InChI=1S/C16H19N3O7/c20-6-10-11(21)12(22)13(23)15(26-10)19-16(25)18-14(24)9-5-7-3-1-2-4-8(7)17-9/h1-5,10-13,15,17,20-23H,6H2,(H2,18,19,24,25)/t10-,11-,12+,13-,15-/m1/s1 | | Definition date: | 2012-11-21 | | Last modified: | 2014-09-05 | | Release date: | 2013-12-11 | | Identifier: | N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine |
|
 | | 41G | | Name: | 5-[2-(2-azanyl-7-methyl-6-oxidanylidene-1H-purin-9-ium-9-yl)ethanoyl]-2-oxidanyl-benzoic acid | | Formula: | C15 H14 N5 O5 | | SMILES: | O=C(O)c1c(O)ccc(c1)C(=O)C[n+]3c2N=C(NC(=O)c2n(c3)C)N | | InChi: | InChI=1S/C15H13N5O5/c1-19-6-20(12-11(19)13(23)18-15(16)17-12)5-10(22)7-2-3-9(21)8(4-7)14(24)25/h2-4,6H,5H2,1H3,(H4-,16,17,18,21,22,23,24,25)/p+1 | | Definition date: | 2013-10-10 | | Last modified: | 2014-09-05 | | Release date: | 2013-10-30 | | Identifier: | 2-amino-9-[2-(3-carboxy-4-hydroxyphenyl)-2-oxoethyl]-7-methyl-6-oxo-6,7-dihydro-1H-purin-9-ium |
|
 | | NDY | | Name: | (1R,4R,5R)-1,4,5-trihydroxy-3-[(1R)-1-hydroxy-2-phenyl]ethylcyclohex-2-ene-1-carboxylic acid | | Formula: | C15 H18 O6 | | SMILES: | O=C(O)C2(O)C=C(C(O)Cc1ccccc1)C(O)C(O)C2 | | InChi: | InChI=1S/C15H18O6/c16-11(6-9-4-2-1-3-5-9)10-7-15(21,14(19)20)8-12(17)13(10)18/h1-5,7,11-13,16-18,21H,6,8H2,(H,19,20)/t11-,12-,13-,15+/m1/s1 | | Definition date: | 2013-12-17 | | Last modified: | 2014-09-05 | | Release date: | 2014-04-16 | | Identifier: | (1R,4R,5R)-1,4,5-trihydroxy-3-[(1R)-1-hydroxy-2-phenylethyl]cyclohex-2-ene-1-carboxylic acid |
|
 | | 47N | | Name: | NEOAGAROBIOSE | | Formula: | C12 H20 O10 | | SMILES: | O(C2OC1C(O)C(OC1)C2O)C3C(O)C(OC(O)C3O)CO | | InChi: | InChI=1S/C12H20O10/c13-1-3-5(14)10(7(16)11(18)20-3)22-12-8(17)9-6(15)4(21-12)2-19-9/h3-18H,1-2H2/t3-,4+,5+,6-,7-,8+,9-,10+,11-,12+/m1/s1 | | Definition date: | 2012-02-21 | | Last modified: | 2014-09-05 | | Identifier: | 3-O-(3,6-anhydro-alpha-L-galactopyranosyl)-beta-D-galactopyranose |
|
 | | 48P | | Name: | (1R,4R,5R)-1,4,5-trihydroxy-3-hydroxymethylcyclohex-2-ene-1-carboxylic acid | | Formula: | C8 H12 O6 | | SMILES: | O=C(O)C1(O)C=C(CO)C(O)C(O)C1 | | InChi: | InChI=1S/C8H12O6/c9-3-4-1-8(14,7(12)13)2-5(10)6(4)11/h1,5-6,9-11,14H,2-3H2,(H,12,13)/t5-,6-,8+/m1/s1 | | Definition date: | 2013-12-17 | | Last modified: | 2014-09-05 | | Release date: | 2014-04-16 | | Identifier: | (1R,4R,5R)-1,4,5-trihydroxy-3-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid |
|
 | | 48T | | Name: | L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cysteinylglycine | | Formula: | C24 H27 N3 O7 S | | SMILES: | O=C(c2ccc(c1ccccc1)cc2)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N | | InChi: | InChI=1S/C24H27N3O7S/c25-18(24(33)34)10-11-21(29)27-19(23(32)26-12-22(30)31)13-35-14-20(28)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18-19H,10-14,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)/t18-,19-/m0/s1 | | Definition date: | 2012-02-29 | | Last modified: | 2014-09-05 | | Release date: | 2013-02-01 | | Identifier: | L-gamma-glutamyl-S-[2-(biphenyl-4-yl)-2-oxoethyl]-L-cysteinylglycine |
|
 | | NFW | | Name: | (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | | Formula: | C27 H28 N2 O8 | | SMILES: | O=C(NCc1occc1)c2ccccc2CN(Cc4ccc3OC(CCC(=O)O)COc3c4C(=O)O)C | | InChi: | InChI=1S/C27H28N2O8/c1-29(14-17-5-2-3-7-21(17)26(32)28-13-19-6-4-12-35-19)15-18-8-10-22-25(24(18)27(33)34)36-16-20(37-22)9-11-23(30)31/h2-8,10,12,20H,9,11,13-16H2,1H3,(H,28,32)(H,30,31)(H,33,34)/t20-/m0/s1 | | Definition date: | 2013-11-11 | | Last modified: | 2014-09-05 | | Release date: | 2013-11-20 | | Identifier: | (2S)-2-(2-carboxyethyl)-6-{[{2-[(furan-2-ylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
|
 | | NGW | | Name: | (2S,3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazole-6,7-diol | | Formula: | C8 H15 N O4 S | | SMILES: | O1C(C(O)C(O)C2NC(SC12)C)CO | | InChi: | InChI=1S/C8H15NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h3-12H,2H2,1H3/t3-,4+,5+,6+,7+,8+/m0/s1 | | Definition date: | 2012-06-22 | | Last modified: | 2014-09-05 | | Release date: | 2013-07-10 | | Identifier: | (2S,3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methylhexahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol |
|
 | | 10L | | Name: | 1H-indazol-7-amine | | Formula: | C7 H7 N3 | | SMILES: | n2cc1cccc(c1n2)N | | InChi: | InChI=1S/C7H7N3/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,8H2,(H,9,10) | | Definition date: | 2012-08-09 | | Last modified: | 2014-09-05 | | Release date: | 2012-09-28 | | Identifier: | 1H-indazol-7-amine |
|
 | | 15F | | Name: | 1-BENZYL-4-({[(1E)-2,2,2-TRICHLOROETHANIMIDOYL]OXY}METHYL)PYRIDINIUM | | Formula: | C15 H14 Cl3 N2 O | | SMILES: | ClC(Cl)(Cl)C(OCc1cc[n+](cc1)Cc2ccccc2)=[N@H] | | InChi: | InChI=1S/C15H14Cl3N2O/c16-15(17,18)14(19)21-11-13-6-8-20(9-7-13)10-12-4-2-1-3-5-12/h1-9,19H,10-11H2/q+1/b19-14- | | Definition date: | 2012-07-04 | | Last modified: | 2014-09-05 | | Release date: | 2012-08-24 | | Identifier: | 1-benzyl-4-({[(1Z)-2,2,2-trichloroethanimidoyl]oxy}methyl)pyridinium |
|
 | | 16I | | Name: | N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]THIOPHENE-2-CARBOXAMIDE | | Formula: | C19 H13 N3 O2 S | | SMILES: | O=C(Nc3ccc(C2=Nc1ccccc1C(=O)N2)cc3)c4sccc4 | | InChi: | InChI=1S/C19H13N3O2S/c23-18-14-4-1-2-5-15(14)21-17(22-18)12-7-9-13(10-8-12)20-19(24)16-6-3-11-25-16/h1-11H,(H,20,24)(H,21,22,23) | | Definition date: | 2013-06-24 | | Last modified: | 2014-09-05 | | Release date: | 2013-10-30 | | Identifier: | N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]thiophene-2-carboxamide |
|
 | | 54M | | Name: | (5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4-dihydropyrrol-2-amine | | Formula: | C21 H20 N4 O | | SMILES: | O(c1ccc(cc1)C2(N=C(N)CC2)c3cc(ccc3)c4cncnc4)C | | InChi: | InChI=1S/C21H20N4O/c1-26-19-7-5-17(6-8-19)21(10-9-20(22)25-21)18-4-2-3-15(11-18)16-12-23-14-24-13-16/h2-8,11-14H,9-10H2,1H3,(H2,22,25)/t21-/m1/s1 | | Definition date: | 2012-08-16 | | Last modified: | 2014-09-05 | | Release date: | 2013-06-26 | | Identifier: | (2R)-2-(4-methoxyphenyl)-2-[3-(pyrimidin-5-yl)phenyl]-3,4-dihydro-2H-pyrrol-5-amine |
|
 | | NVU | | Name: | 2-(1,2-benzoxazol-3-yl)ethanoic acid | | Formula: | C9 H7 N O3 | | SMILES: | O=C(O)Cc2noc1ccccc12 | | InChi: | InChI=1S/C9H7NO3/c11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H,11,12) | | Definition date: | 2013-01-28 | | Last modified: | 2014-09-05 | | Release date: | 2014-01-22 | | Identifier: | 1,2-benzoxazol-3-ylacetic acid |
|
 | | NXG | | Name: | 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-(3-HYDROXYPROP-1-YN-1-YL)-6-IODOPHENOL | | Formula: | C19 H27 I N2 O2 | | SMILES: | Ic1c(O)c(cc(C#CCO)c1)CN2CCC(N(CC)CC)CC2 | | InChi: | InChI=1S/C19H27IN2O2/c1-3-22(4-2)17-7-9-21(10-8-17)14-16-12-15(6-5-11-23)13-18(20)19(16)24/h12-13,17,23-24H,3-4,7-11,14H2,1-2H3 | | Definition date: | 2012-01-30 | | Last modified: | 2014-09-05 | | Identifier: | 2-{[4-(diethylamino)piperidin-1-yl]methyl}-4-(3-hydroxyprop-1-yn-1-yl)-6-iodophenol |
|
 | | 592 | | Name: | N-benzyl-6-[(3-endo)-3-{[(3-methoxy-2-methylphenyl)carbonyl]amino}-8-azabicyclo[3.2.1]oct-8-yl]pyridine-3-carboxamide | | Formula: | C29 H32 N4 O3 | | SMILES: | O=C(NCc1ccccc1)c2ccc(nc2)N3C5CCC3CC(NC(=O)c4cccc(OC)c4C)C5 | | InChi: | InChI=1S/C29H32N4O3/c1-19-25(9-6-10-26(19)36-2)29(35)32-22-15-23-12-13-24(16-22)33(23)27-14-11-21(18-30-27)28(34)31-17-20-7-4-3-5-8-20/h3-11,14,18,22-24H,12-13,15-17H2,1-2H3,(H,31,34)(H,32,35)/t22-,23+,24- | | Definition date: | 2012-06-05 | | Last modified: | 2014-09-05 | | Release date: | 2012-08-24 | | Identifier: | N-benzyl-6-{(3-endo)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]oct-8-yl}pyridine-3-carboxamide |
|
 | | O19 | | Name: | (2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide | | Formula: | C25 H28 N6 O2 | | SMILES: | O=C(Nc1ccc(cc1)c2nc(ncc2)Nc4ccc(N3CCOCC3)cc4)C5NCCC5 | | InChi: | InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)/t23-/m1/s1 | | Definition date: | 2012-09-21 | | Last modified: | 2014-09-05 | | Release date: | 2012-11-16 | | Identifier: | N-[4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)phenyl]-D-prolinamide |
|
 | | O2N | | Name: | 5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid | | Formula: | C35 H34 N2 O7 | | SMILES: | O=C(NC(c1ccc(OC)cc1)c2ccc(OC)cc2)c3ccccc3CN(C/C=C)Cc4ccc5OCOc5c4C(=O)O | | InChi: | InChI=1S/C35H34N2O7/c1-4-19-37(21-26-13-18-30-33(44-22-43-30)31(26)35(39)40)20-25-7-5-6-8-29(25)34(38)36-32(23-9-14-27(41-2)15-10-23)24-11-16-28(42-3)17-12-24/h4-18,32H,1,19-22H2,2-3H3,(H,36,38)(H,39,40) | | Definition date: | 2011-06-30 | | Last modified: | 2014-09-05 | | Identifier: | 5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid |
|
 | | O3N | | Name: | (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | | Formula: | C31 H38 N2 O7 | | SMILES: | O=C(NCC1CCCCC1)c2ccccc2CN(C/C=C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O | | InChi: | InChI=1S/C31H38N2O7/c1-2-16-33(18-22-10-6-7-11-25(22)30(36)32-17-21-8-4-3-5-9-21)19-23-12-14-26-29(28(23)31(37)38)39-20-24(40-26)13-15-27(34)35/h2,6-7,10-12,14,21,24H,1,3-5,8-9,13,15-20H2,(H,32,36)(H,34,35)(H,37,38)/t24-/m0/s1 | | Definition date: | 2011-06-30 | | Last modified: | 2014-09-05 | | Identifier: | (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
|
 | | O4B | | Name: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE | | Formula: | C12 H24 O6 | | SMILES: | O1CCOCCOCCOCCOCCOCC1 | | InChi: | InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2 | | Definition date: | 2013-03-11 | | Last modified: | 2014-09-05 | | Release date: | 2013-12-18 | | Identifier: | 1,4,7,10,13,16-hexaoxacyclooctadecane |
|
 | | O4N | | Name: | 5-[[[2-[[(1S)-1-(4-METHOXYPHENYL)BUTYL]CARBAMOYL]PHENYL]METHYL-PROP-2-ENYL-AMINO]METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID | | Formula: | C31 H34 N2 O6 | | SMILES: | O=C(NC(c1ccc(OC)cc1)CCC)c2ccccc2CN(C/C=C)Cc3ccc4OCOc4c3C(=O)O | | InChi: | InChI=1S/C31H34N2O6/c1-4-8-26(21-11-14-24(37-3)15-12-21)32-30(34)25-10-7-6-9-22(25)18-33(17-5-2)19-23-13-16-27-29(39-20-38-27)28(23)31(35)36/h5-7,9-16,26H,2,4,8,17-20H2,1,3H3,(H,32,34)(H,35,36)/t26-/m0/s1 | | Definition date: | 2011-06-30 | | Last modified: | 2014-09-05 | | Identifier: | 5-{[(2-{[(1S)-1-(4-methoxyphenyl)butyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid |
|
 | | O5U | | Name: | (2R)-6-[[(1R,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | | Formula: | C28 H34 N2 O7 | | SMILES: | O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)CC4c3ccccc3CC4NC(=O)CCCCCN | | InChi: | InChI=1S/C28H34N2O7/c29-13-5-1-2-8-24(31)30-22-15-17-6-3-4-7-20(17)21(22)14-18-9-11-23-27(26(18)28(34)35)36-16-19(37-23)10-12-25(32)33/h3-4,6-7,9,11,19,21-22H,1-2,5,8,10,12-16,29H2,(H,30,31)(H,32,33)(H,34,35)/t19-,21-,22+/m1/s1 | | Definition date: | 2013-11-13 | | Last modified: | 2014-09-05 | | Release date: | 2013-11-20 | | Identifier: | (2R)-6-({(1R,2S)-2-[(6-aminohexanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
|
 | | 5EY | | Name: | (3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | | Formula: | C22 H20 O7 | | SMILES: | O=C(O)c1c(ccc2OCC(Oc12)CCC(=O)O)/C=C4c3ccccc3CC4O | | InChi: | InChI=1S/C22H20O7/c23-17-10-12-3-1-2-4-15(12)16(17)9-13-5-7-18-21(20(13)22(26)27)29-14(11-28-18)6-8-19(24)25/h1-5,7,9,14,17,23H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+/t14-,17-/m1/s1 | | Definition date: | 2013-11-14 | | Last modified: | 2014-09-05 | | Release date: | 2013-11-27 | | Identifier: | (3R)-3-(2-carboxyethyl)-6-{(E)-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-ylidene]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
|
 | | 5EZ | | Name: | 7-choro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H)-one | | Formula: | C14 H15 Cl N2 O2 | | SMILES: | O=C3NC=Cc2cc(OCC1CCNC1)c(Cl)cc23 | | InChi: | InChI=1S/C14H15ClN2O2/c15-12-6-11-10(2-4-17-14(11)18)5-13(12)19-8-9-1-3-16-7-9/h2,4-6,9,16H,1,3,7-8H2,(H,17,18)/t9-/m1/s1 | | Definition date: | 2013-02-04 | | Last modified: | 2014-09-05 | | Release date: | 2013-05-22 | | Identifier: | 7-chloro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H)-one |
|
 | | 5FX | | Name: | 5-deoxy-5-fluoro-D-xylulose | | Formula: | C5 H9 F O4 | | SMILES: | O=C(CO)C(O)C(O)CF | | InChi: | InChI=1S/C5H9FO4/c6-1-3(8)5(10)4(9)2-7/h3,5,7-8,10H,1-2H2/t3-,5+/m1/s1 | | Definition date: | 2012-08-14 | | Last modified: | 2014-09-05 | | Release date: | 2012-11-23 | | Identifier: | 5-deoxy-5-fluoro-D-xylulose |
|
