| W4N | Name: | (1R,4R,5R)-1,4,5-trihydroxy-3-[(1S)-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-/m0/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-[(1S)-1-hydroxy-2-phenylethyl]cyclohex-2-ene-1-carboxylic acid |
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| XKL | Name: | 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide | Formula: | C18 H15 N3 O7 | SMILES: | O=C(c3noc(c2c(Oc1ccc([N+]([O-])=O)cc1)cc(O)cc2O)c3)NCC | InChi: | InChI=1S/C18H15N3O7/c1-2-19-18(24)13-9-16(28-20-13)17-14(23)7-11(22)8-15(17)27-12-5-3-10(4-6-12)21(25)26/h3-9,22-23H,2H2,1H3,(H,19,24) | Definition date: | 2013-05-30 | Last modified: | 2014-09-05 | Release date: | 2013-10-23 | Identifier: | 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide |
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| Z0B | Name: | thieno[2,3-c][2,6]naphthyridine | Formula: | C10 H6 N2 S | SMILES: | n2cc1ccncc1c3c2scc3 | InChi: | InChI=1S/C10H6N2S/c1-3-11-6-9-7(1)5-12-10-8(9)2-4-13-10/h1-6H | Definition date: | 2013-04-09 | Last modified: | 2014-09-05 | Release date: | 2013-05-22 | Identifier: | thieno[2,3-c][2,6]naphthyridine |
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| Z0W | Name: | 5H-pyrimido[5,4-b]indole | Formula: | C10 H7 N3 | SMILES: | n1cc3c(nc1)c2c(cccc2)n3 | InChi: | InChI=1S/C10H7N3/c1-2-4-8-7(3-1)10-9(13-8)5-11-6-12-10/h1-6,13H | Definition date: | 2013-04-09 | Last modified: | 2014-09-05 | Release date: | 2013-05-22 | Identifier: | 5H-pyrimido[5,4-b]indole |
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| UW2 | Name: | 1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol | Formula: | C21 H22 N6 O2 | SMILES: | n1c(c2c(nc1)n(nc2c5cc4ccc(OC3CC3)nc4cc5)CC(O)(C)C)N | InChi: | InChI=1S/C21H22N6O2/c1-21(2,28)10-27-20-17(19(22)23-11-24-20)18(26-27)13-3-7-15-12(9-13)4-8-16(25-15)29-14-5-6-14/h3-4,7-9,11,14,28H,5-6,10H2,1-2H3,(H2,22,23,24) | Definition date: | 2014-07-14 | Last modified: | 2014-09-05 | Release date: | 2014-08-27 | Identifier: | 1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol |
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| WOP | Name: | 5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylmethyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid | Formula: | C26 H25 N3 O6 | SMILES: | O=C(NCc1ccccc1)C(c2ccccc2)NC(=O)N(C)Cc3ccc4OCOc4c3C(=O)O | InChi: | InChI=1S/C26H25N3O6/c1-29(15-19-12-13-20-23(35-16-34-20)21(19)25(31)32)26(33)28-22(18-10-6-3-7-11-18)24(30)27-14-17-8-4-2-5-9-17/h2-13,22H,14-16H2,1H3,(H,27,30)(H,28,33)(H,31,32)/t22-/m0/s1 | Definition date: | 2013-11-14 | Last modified: | 2014-09-05 | Release date: | 2013-11-27 | Identifier: | 5-{[{[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]carbamoyl}(methyl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid |
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| UWU | Name: | 6-chloranyl-7-oxidanyl-4-phenyl-chromen-2-one | Formula: | C15 H9 Cl O3 | SMILES: | Clc2c(O)cc1OC(=O)C=C(c1c2)c3ccccc3 | InChi: | InChI=1S/C15H9ClO3/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,17H | Definition date: | 2012-06-10 | Last modified: | 2014-09-05 | Release date: | 2013-01-18 | Identifier: | 6-chloro-7-hydroxy-4-phenyl-2H-chromen-2-one |
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| KRW | Name: | 2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL | Formula: | C19 H16 N8 O | SMILES: | OCCn5ncc(c1nc2c(nc1)nnn2Cc4cc3cccnc3cc4)c5 | InChi: | InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2 | Definition date: | 2011-08-16 | Last modified: | 2014-09-05 | Identifier: | 2-{4-[1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl]-1H-pyrazol-1-yl}ethanol |
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| JIL | Name: | 9-{5-S-[2-({[(3S)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}amino)ethyl]-5-thio-alpha-L-lyxofuranosyl}-9H-purin-6-amine | Formula: | C22 H28 N8 O5 S | SMILES: | [O-][N+](=O)c1ccc2c(c1)CNC(C2)CNCCSCC5OC(n4cnc3c(ncnc34)N)C(O)C5O | InChi: | InChI=1S/C22H28N8O5S/c23-20-17-21(27-10-26-20)29(11-28-17)22-19(32)18(31)16(35-22)9-36-4-3-24-8-14-5-12-1-2-15(30(33)34)6-13(12)7-25-14/h1-2,6,10-11,14,16,18-19,22,24-25,31-32H,3-5,7-9H2,(H2,23,26,27)/t14-,16-,18+,19+,22+/m0/s1 | Definition date: | 2013-09-10 | Last modified: | 2014-09-05 | Release date: | 2014-09-10 | Identifier: | 9-{5-S-[2-({[(3S)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}amino)ethyl]-5-thio-alpha-L-lyxofuranosyl}-9H-purin-6-amine |
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| 78C | Name: | CYCLOPENTYL 2-OXO-4-PHENYLAZETIDINE-1-CARBOXYLATE | Formula: | C15 H17 N O3 | SMILES: | O=C(OC1CCCC1)N3C(=O)CC3c2ccccc2 | InChi: | InChI=1S/C15H17NO3/c17-14-10-13(11-6-2-1-3-7-11)16(14)15(18)19-12-8-4-5-9-12/h1-3,6-7,12-13H,4-5,8-10H2/t13-/m0/s1 | Definition date: | 2013-02-11 | Last modified: | 2014-09-05 | Release date: | 2013-05-22 | Identifier: | cyclopentyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate |
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| 79O | Name: | 8-bromo-2-(2-chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-4(3H)-one | Formula: | C16 H8 Br Cl N2 O2 | SMILES: | Clc4ccccc4C2=Nc1c3c(oc1C(=O)N2)ccc(Br)c3 | InChi: | InChI=1S/C16H8BrClN2O2/c17-8-5-6-12-10(7-8)13-14(22-12)16(21)20-15(19-13)9-3-1-2-4-11(9)18/h1-7H,(H,19,20,21) | Definition date: | 2012-03-05 | Last modified: | 2014-09-05 | Release date: | 2013-01-11 | Identifier: | 8-bromo-2-(2-chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-4(3H)-one |
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| 7CE | Name: | N-(2-methoxyphenyl)-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine | Formula: | C17 H14 N4 O2 | SMILES: | n1cc(oc1)c4nc3c(cnc(Nc2ccccc2OC)c3)c4 | InChi: | InChI=1S/C17H14N4O2/c1-22-15-5-3-2-4-12(15)21-17-7-13-11(8-19-17)6-14(20-13)16-9-18-10-23-16/h2-10,20H,1H3,(H,19,21) | Definition date: | 2013-09-05 | Last modified: | 2014-09-05 | Release date: | 2013-12-04 | Identifier: | N-(2-methoxyphenyl)-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine |
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| 7F3 | Name: | (1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine | Formula: | C24 H14 F5 N5 | SMILES: | FC(F)(F)c1nccc(c1)C3(N=C(c2c(F)cccc23)N)c5ccc(F)c(c4cncnc4)c5 | InChi: | InChI=1S/C24H14F5N5/c25-18-5-4-14(8-16(18)13-10-31-12-32-11-13)23(15-6-7-33-20(9-15)24(27,28)29)17-2-1-3-19(26)21(17)22(30)34-23/h1-12H,(H2,30,34)/t23-/m0/s1 | Definition date: | 2012-06-27 | Last modified: | 2014-09-05 | Release date: | 2012-10-12 | Identifier: | (1S)-4-fluoro-1-[4-fluoro-3-(pyrimidin-5-yl)phenyl]-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine |
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| 7FK | Name: | 15-Chloro-16,18-dihydroxy-2-methyl-3,4,7,8,9,10,11,12-octahydrobenz[c][1]azacyclohexadecine-1,13(2H,14H)-dione | Formula: | C20 H26 Cl N O4 | SMILES: | O=C2c1c(O)cc(O)c(Cl)c1CC(=O)CCCCCCC=CCCN2C | InChi: | InChI=1S/C20H26ClNO4/c1-22-11-9-7-5-3-2-4-6-8-10-14(23)12-15-18(20(22)26)16(24)13-17(25)19(15)21/h5,7,13,24-25H,2-4,6,8-12H2,1H3/b7-5+ | Definition date: | 2013-11-08 | Last modified: | 2014-09-05 | Release date: | 2014-01-29 | Identifier: | (5E)-15-chloro-16,18-dihydroxy-2-methyl-3,4,7,8,9,10,11,12-octahydro-2-benzazacyclohexadecine-1,13(2H,14H)-dione |
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| L5V | Name: | 2-chloranyl-6-(1H-1,2,4-triazol-3-yl)pyrazine | Formula: | C6 H4 Cl N5 | SMILES: | Clc2nc(c1ncnn1)cnc2 | InChi: | InChI=1S/C6H4ClN5/c7-5-2-8-1-4(11-5)6-9-3-10-12-6/h1-3H,(H,9,10,12) | Definition date: | 2013-10-18 | Last modified: | 2014-09-05 | Release date: | 2014-06-18 | Identifier: | 2-chloro-6-(1H-1,2,4-triazol-3-yl)pyrazine |
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| L61 | Name: | 2-methylpropyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate | Formula: | C14 H19 N O3 | SMILES: | O=C(OCC(C)C)NC(c1ccccc1)CC=O | InChi: | InChI=1S/C14H19NO3/c1-11(2)10-18-14(17)15-13(8-9-16)12-6-4-3-5-7-12/h3-7,9,11,13H,8,10H2,1-2H3,(H,15,17)/t13-/m1/s1 | Definition date: | 2013-02-11 | Last modified: | 2014-09-05 | Release date: | 2013-05-22 | Identifier: | 2-methylpropyl [(1R)-3-oxo-1-phenylpropyl]carbamate |
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| L62 | Name: | cyclopentyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate | Formula: | C15 H19 N O3 | SMILES: | O=C(OC1CCCC1)NC(c2ccccc2)CC=O | InChi: | InChI=1S/C15H19NO3/c17-11-10-14(12-6-2-1-3-7-12)16-15(18)19-13-8-4-5-9-13/h1-3,6-7,11,13-14H,4-5,8-10H2,(H,16,18)/t14-/m1/s1 | Definition date: | 2013-02-11 | Last modified: | 2014-09-05 | Release date: | 2013-05-22 | Identifier: | cyclopentyl [(1R)-3-oxo-1-phenylpropyl]carbamate |
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| L6C | Name: | phenyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate | Formula: | C16 H15 N O3 | SMILES: | O=C(Oc1ccccc1)NC(c2ccccc2)CC=O | InChi: | InChI=1S/C16H15NO3/c18-12-11-15(13-7-3-1-4-8-13)17-16(19)20-14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H,17,19)/t15-/m1/s1 | Definition date: | 2013-02-11 | Last modified: | 2014-09-05 | Release date: | 2013-05-22 | Identifier: | phenyl [(1R)-3-oxo-1-phenylpropyl]carbamate |
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| K2Q | Name: | (1R,6R,10S)-6,10-dihydroxy-2-oxabicyclo[4.3.1]deca-4(Z),7-diene-8-carboxylic acid | Formula: | C10 H12 O5 | SMILES: | O=C(O)C1=CC2(O)C=CCOC(C1)C2O | InChi: | InChI=1S/C10H12O5/c11-8-7-4-6(9(12)13)5-10(8,14)2-1-3-15-7/h1-2,5,7-8,11,14H,3-4H2,(H,12,13)/t7-,8+,10-/m1/s1 | Definition date: | 2013-06-02 | Last modified: | 2014-09-05 | Release date: | 2013-08-07 | Identifier: | (1R,6R,10S)-6,10-dihydroxy-2-oxabicyclo[4.3.1]deca-4,7-diene-8-carboxylic acid |
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| K5Q | Name: | (2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | Formula: | C22 H19 N O7 | SMILES: | O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)C=C4/c3ccccc3CC4=NO | InChi: | InChI=1S/C22H19NO7/c24-19(25)8-6-14-11-29-21-18(30-14)7-5-13(20(21)22(26)27)9-16-15-4-2-1-3-12(15)10-17(16)23-28/h1-5,7,9,14,28H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+,23-17+/t14-/m0/s1 | Definition date: | 2013-11-25 | Last modified: | 2014-09-05 | Release date: | 2013-12-04 | Identifier: | (2S)-2-(2-carboxyethyl)-6-{(E)-[(2E)-2-(hydroxyimino)-2,3-dihydro-1H-inden-1-ylidene]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
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| 88Q | Name: | 1,5:6,10-dianhydro-3,4,7,8-tetradeoxy-2,9-bis-C-(hydroxymethyl)-L-manno-decitol | Formula: | C12 H22 O6 | SMILES: | OCC1(O)CCC(OC1)C2OCC(O)(CO)CC2 | InChi: | InChI=1S/C12H22O6/c13-5-11(15)3-1-9(17-7-11)10-2-4-12(16,6-14)8-18-10/h9-10,13-16H,1-8H2/t9-,10-,11-,12-/m0/s1 | Definition date: | 2012-02-15 | Last modified: | 2014-09-05 | Release date: | 2013-03-06 | Identifier: | (2S,2'S,5S,5'S)-5,5'-bis(hydroxymethyl)octahydro-2H,2'H-2,2'-bipyran-5,5'-diol |
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| K9S | Name: | 1-(1-BENZOTHIOPHEN-3-YL)METHANAMINE | Formula: | C9 H9 N S | SMILES: | s2c1ccccc1c(c2)CN | InChi: | InChI=1S/C9H9NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H,5,10H2 | Definition date: | 2011-12-08 | Last modified: | 2014-09-05 | Identifier: | 1-(1-benzothiophen-3-yl)methanamine |
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| 9L9 | Name: | (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid | Formula: | C17 H19 N7 O7 | SMILES: | O=C2C(NC(=O)Nc1ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc1)=C(N=C(N)N2)N | InChi: | InChI=1S/C17H19N7O7/c18-12-11(14(28)24-16(19)23-12)22-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6H2,(H,21,27)(H,25,26)(H,29,30)(H2,20,22,31)(H5,18,19,23,24,28)/t9-/m0/s1 | Definition date: | 2012-08-01 | Last modified: | 2014-09-05 | Identifier: | N-(4-{[(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)carbamoyl]amino}benzoyl)-L-glutamic acid |
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| 9LO | Name: | 4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]benzoic acid | Formula: | C12 H12 N6 O4 | SMILES: | O=C2C(NC(=O)Nc1ccc(C(=O)O)cc1)=C(N=C(N)N2)N | InChi: | InChI=1S/C12H12N6O4/c13-8-7(9(19)18-11(14)17-8)16-12(22)15-6-3-1-5(2-4-6)10(20)21/h1-4H,(H,20,21)(H2,15,16,22)(H5,13,14,17,18,19) | Definition date: | 2012-08-13 | Last modified: | 2014-09-05 | Identifier: | 4-{[(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)carbamoyl]amino}benzoic acid |
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| 9MQ | Name: | {Benzyl-[(S)-3-[((S)-1-carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-amino}-acetic acid | Formula: | C30 H36 N6 O6 S | SMILES: | O=C(O)CN(C(=O)C(NS(=O)(=O)c2cc1ccccc1cc2)CC(=O)NCC3CCCN(C(=[N@H])N)C3)Cc4ccccc4 | InChi: | InChI=1S/C30H36N6O6S/c31-30(32)35-14-6-9-22(19-35)17-33-27(37)16-26(29(40)36(20-28(38)39)18-21-7-2-1-3-8-21)34-43(41,42)25-13-12-23-10-4-5-11-24(23)15-25/h1-5,7-8,10-13,15,22,26,34H,6,9,14,16-20H2,(H3,31,32)(H,33,37)(H,38,39)/t22-,26-/m0/s1 | Definition date: | 2012-06-22 | Last modified: | 2014-09-05 | Identifier: | N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-N~2~-(naphthalen-2-ylsulfonyl)-L-asparaginyl-N-benzylglycine |
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