 | | UKC | | Name: | 8-ETHYL-6-METHOXY-3-METHYL-8H-1,3A,7,8,9-PENTAAZA-DIBENZO[E,H]AZULENE | | Formula: | C17 H17 N5 O | | SMILES: | n3c(OC)ccc4n1c(ncc1C)c2cccnc2N(c34)CC | | InChi: | InChI=1S/C17H17N5O/c1-4-21-15-12(6-5-9-18-15)16-19-10-11(2)22(16)13-7-8-14(23-3)20-17(13)21/h5-10H,4H2,1-3H3 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 9-ethyl-7-methoxy-3-methyl-9H-imidazo[1,2-d]dipyrido[2,3-b:3',2'-f][1,4]diazepine |
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 | | HFL | | Name: | 5-(3,3-DIHYDROXYPROPENY)-3-METHOXY-BENZENE-1,2-DIOL | | Formula: | C10 H12 O5 | | SMILES: | O(c1cc(cc(O)c1O)/C=C/C(O)O)C | | InChi: | InChI=1S/C10H12O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,9,11-14H,1H3/b3-2+ | | Definition date: | 2002-02-12 | | Last modified: | 2011-06-04 | | Identifier: | 5-[(1E)-3,3-dihydroxyprop-1-en-1-yl]-3-methoxybenzene-1,2-diol |
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 | | HFZ | | Name: | 6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide | | Formula: | C8 H8 F3 N3 O4 S2 | | SMILES: | FC(F)(F)c2c(cc1c(NCNS1(=O)=O)c2)S(=O)(=O)N | | InChi: | InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16) | | Definition date: | 2009-08-10 | | Last modified: | 2011-06-04 | | Identifier: | 6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide |
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 | | VG9 | | Name: | 6-{[(2,5-DIETHOXYPHENYL)AMINO]METHYL}-5-METHYLPYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE | | Formula: | C19 H24 N6 O2 | | SMILES: | n1cc(c(c2c1nc(nc2N)N)C)CNc3cc(OCC)ccc3OCC | | InChi: | InChI=1S/C19H24N6O2/c1-4-26-13-6-7-15(27-5-2)14(8-13)22-9-12-10-23-18-16(11(12)3)17(20)24-19(21)25-18/h6-8,10,22H,4-5,9H2,1-3H3,(H4,20,21,23,24,25) | | Definition date: | 2008-11-11 | | Last modified: | 2011-06-04 | | Identifier: | 6-{[(2,5-diethoxyphenyl)amino]methyl}-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine |
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 | | VGG | | Name: | 1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | | Formula: | C17 H21 N5 | | SMILES: | n1c(c2c(nc1)n(nc2Cc3cccc(c3)C)C(C)(C)C)N | | InChi: | InChI=1S/C17H21N5/c1-11-6-5-7-12(8-11)9-13-14-15(18)19-10-20-16(14)22(21-13)17(2,3)4/h5-8,10H,9H2,1-4H3,(H2,18,19,20) | | Definition date: | 2009-03-31 | | Last modified: | 2011-06-04 | | Identifier: | 1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
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 | | ULP | | Name: | (2S,3S,4R,5R,6R)-5-(acetylamino)-6-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxy-4-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}tetrahydro-2H-pyran-2-carboxylic acid (non-preferred name) | | Formula: | C25 H34 N5 O22 P3 | | SMILES: | O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC4OC(C(=O)O)C(O)C(/N=C/c3c(cnc(c3O)C)COP(=O)(O)O)C4NC(=O)C)O)O | | InChi: | InChI=1S/C25H34N5O22P3/c1-9-17(33)12(11(5-26-9)7-47-53(40,41)42)6-27-15-16(28-10(2)31)24(50-21(19(15)35)23(37)38)51-55(45,46)52-54(43,44)48-8-13-18(34)20(36)22(49-13)30-4-3-14(32)29-25(30)39/h3-6,13,15-16,18-22,24,33-36H,7-8H2,1-2H3,(H,28,31)(H,37,38)(H,43,44)(H,45,46)(H,29,32,39)(H2,40,41,42)/b27-6+/t13-,15-,16-,18-,19+,20-,21+,22-,24-/m1/s1 | | Definition date: | 2010-07-16 | | Last modified: | 2011-06-04 | | Identifier: | (2S,3S,4R,5R,6R)-5-(acetylamino)-6-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxy-4-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}tetrahydro-2H-pyran-2-carboxylic acid (non-preferred name) |
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 | | YAK | | Name: | N-{3-[(4aR,7aS)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide | | Formula: | C23 H23 F N4 O6 S2 | | SMILES: | Fc1ccc(cc1)CN4C(=O)C(C3=Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)N3)=C(O)C5CCCC45 | | InChi: | InChI=1S/C23H23FN4O6S2/c1-35(31,32)26-15-9-10-17-19(11-15)36(33,34)27-22(25-17)20-21(29)16-3-2-4-18(16)28(23(20)30)12-13-5-7-14(24)8-6-13/h5-11,16,18,26,29H,2-4,12H2,1H3,(H,25,27)/t16-,18+/m1/s1 | | Definition date: | 2009-04-17 | | Last modified: | 2011-06-04 | | Identifier: | N-{3-[(4aR,7aS)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide |
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 | | XU3 | | Name: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide | | Formula: | C23 H23 Cl2 N3 O4 S2 | | SMILES: | Clc1sc(cc1)C5(C(=O)N4C(C(=O)NC2(C=[N@H])CC2)CC(S(=O)(=O)c3ccccc3Cl)C4)CC5 | | InChi: | InChI=1S/C23H23Cl2N3O4S2/c24-15-3-1-2-4-17(15)34(31,32)14-11-16(20(29)27-22(13-26)7-8-22)28(12-14)21(30)23(9-10-23)18-5-6-19(25)33-18/h1-6,13-14,16,26H,7-12H2,(H,27,29)/b26-13+/t14-,16+/m1/s1 | | Definition date: | 2010-10-15 | | Last modified: | 2011-06-04 | | Identifier: | (4R)-4-[(2-chlorophenyl)sulfonyl]-1-{[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl}-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide |
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 | | XU5 | | Name: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide | | Formula: | C26 H28 Cl N3 O4 S | | SMILES: | O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(cc3)C)CC4)C5 | | InChi: | InChI=1S/C26H28ClN3O4S/c1-17-6-8-18(9-7-17)26(12-13-26)24(32)30-15-19(35(33,34)22-5-3-2-4-20(22)27)14-21(30)23(31)29-25(16-28)10-11-25/h2-9,16,19,21,28H,10-15H2,1H3,(H,29,31)/b28-16+/t19-,21+/m1/s1 | | Definition date: | 2010-10-15 | | Last modified: | 2011-06-04 | | Identifier: | (4R)-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-L-prolinamide |
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 | | ZY5 | | Name: | 4-[(E)-5,6-DIHYDRO-2,3'-BIPYRIDIN-3(4H)-YLIDENEMETHYL]-3-METHOXYPHENOL | | Formula: | C18 H18 N2 O2 | | SMILES: | Oc1ccc(c(OC)c1)C=C2C(=NCCC2)c3cccnc3 | | InChi: | InChI=1S/C18H18N2O2/c1-22-17-11-16(21)7-6-13(17)10-14-4-3-9-20-18(14)15-5-2-8-19-12-15/h2,5-8,10-12,21H,3-4,9H2,1H3/b14-10+ | | Definition date: | 2009-07-07 | | Last modified: | 2011-06-04 | | Identifier: | 4-[(E)-5,6-dihydro-2,3'-bipyridin-3(4H)-ylidenemethyl]-3-methoxyphenol |
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 | | UNI | | Name: | 4-CYANO-N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-2-OXO-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYL BENZENSULFONAMIDE | | Formula: | C28 H28 N2 O5 S | | SMILES: | N#Cc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C(C3=C(O)C4=C(OC3=O)CCCCCC4)C5CC5 | | InChi: | InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 4-cyano-N-{3-[(S)-cyclopropyl(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]pyran-3-yl)methyl]phenyl}benzenesulfonamide |
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 | | V25 | | Name: | ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate | | Formula: | C15 H13 Cl2 N3 O2 | | SMILES: | N#CC(c2c1ccc(Cl)c(Cl)c1n(c2C(=O)OCC)C)=CN | | InChi: | InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6- | | Definition date: | 2007-08-31 | | Last modified: | 2011-06-04 | | Identifier: | ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate |
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 | | XD9 | | Name: | (4R,6R,7S)-4,6,7-TRIHYDROXY-2-[(1E)-PROP-1-EN-1-YL]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID | | Formula: | C12 H14 O5 S | | SMILES: | O=C(O)C2(O)c1c(sc(c1)/C=C/C)C(O)C(O)C2 | | InChi: | InChI=1S/C12H14O5S/c1-2-3-6-4-7-10(18-6)9(14)8(13)5-12(7,17)11(15)16/h2-4,8-9,13-14,17H,5H2,1H3,(H,15,16)/b3-2+/t8-,9+,12-/m1/s1 | | Definition date: | 2010-04-30 | | Last modified: | 2011-06-04 | | Identifier: | (4R,6R,7S)-4,6,7-trihydroxy-2-[(1E)-prop-1-en-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid |
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 | | ZYR | | Name: | 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE | | Formula: | C10 H10 N2 O S | | SMILES: | O=C1c2c3c(sc2N=CN1)CCCC3 | | InChi: | InChI=1S/C10H10N2OS/c13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h5H,1-4H2,(H,11,12,13) | | Definition date: | 2009-07-03 | | Last modified: | 2011-06-04 | | Identifier: | 5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one |
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 | | ZZ5 | | Name: | 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE | | Formula: | C17 H15 N5 O2 S | | SMILES: | N#Cc1c(c2c(nc1N)sc(c2N)C(=O)N)c3ccc(OCC)cc3 | | InChi: | InChI=1S/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23) | | Definition date: | 2009-05-08 | | Last modified: | 2011-06-04 | | Identifier: | 3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide |
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 | | ZZM | | Name: | 1-(1-METHYLETHYL)-3-(PYRIDIN-3-YLETHYNYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE | | Formula: | C15 H14 N6 | | SMILES: | n1c(c3c(nc1)n(nc3C#Cc2cccnc2)C(C)C)N | | InChi: | InChI=1S/C15H14N6/c1-10(2)21-15-13(14(16)18-9-19-15)12(20-21)6-5-11-4-3-7-17-8-11/h3-4,7-10H,1-2H3,(H2,16,18,19) | | Definition date: | 2009-11-09 | | Last modified: | 2011-06-04 | | Identifier: | 1-(1-methylethyl)-3-(pyridin-3-ylethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
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 | | ZZN | | Name: | 2-{[4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one | | Formula: | C28 H22 F N7 O2 | | SMILES: | Fc6cc(c2nn(c1ncnc(c12)N)CC4=Nc5cccc(c5C(=O)N4c3ccccc3C)C)cc(O)c6 | | InChi: | InChI=1S/C28H22FN7O2/c1-15-6-3-4-9-21(15)36-22(33-20-8-5-7-16(2)23(20)28(36)38)13-35-27-24(26(30)31-14-32-27)25(34-35)17-10-18(29)12-19(37)11-17/h3-12,14,37H,13H2,1-2H3,(H2,30,31,32) | | Definition date: | 2009-11-09 | | Last modified: | 2011-06-04 | | Identifier: | 2-{[4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one |
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 | | ZZO | | Name: | 2-{[4-amino-3-(3-fluoro-4-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one | | Formula: | C28 H22 F N7 O2 | | SMILES: | Fc6c(O)ccc(c2nn(c1ncnc(c12)N)CC4=Nc5cccc(c5C(=O)N4c3ccccc3C)C)c6 | | InChi: | InChI=1S/C28H22FN7O2/c1-15-6-3-4-9-20(15)36-22(33-19-8-5-7-16(2)23(19)28(36)38)13-35-27-24(26(30)31-14-32-27)25(34-35)17-10-11-21(37)18(29)12-17/h3-12,14,37H,13H2,1-2H3,(H2,30,31,32) | | Definition date: | 2009-11-09 | | Last modified: | 2011-06-04 | | Identifier: | 2-{[4-amino-3-(3-fluoro-4-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one |
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 | | ZZR | | Name: | 3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazol-4-ium | | Formula: | C3 H6 N7 | | SMILES: | n1c(N)n[n+]2c(nnc12)N | | InChi: | InChI=1S/C3H5N7/c4-1-6-3-8-7-2(5)10(3)9-1/h(H5,4,5,6,7,8,9)/p+1 | | Definition date: | 2009-11-10 | | Last modified: | 2011-06-04 | | Identifier: | 3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazol-4-ium |
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 | | ZZY | | Name: | 1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE | | Formula: | C14 H10 N4 O5 S | | SMILES: | [O-][N+](=O)c1ccccc1S(=O)(=O)n3c2cc(cnc2cc3)C(=O)N | | InChi: | InChI=1S/C14H10N4O5S/c15-14(19)9-7-12-10(16-8-9)5-6-17(12)24(22,23)13-4-2-1-3-11(13)18(20)21/h1-8H,(H2,15,19) | | Definition date: | 2009-03-19 | | Last modified: | 2011-06-04 | | Identifier: | 1-[(2-nitrophenyl)sulfonyl]-1H-pyrrolo[3,2-b]pyridine-6-carboxamide |
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 | | HLO | | Name: | 1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM | | Formula: | C15 H17 N5 O4 | | SMILES: | O=C(N)c1cc[n+](cc1)COC[n+]2ccc(cc2C=NO)C=NO | | InChi: | InChI=1S/C15H15N5O4/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23/h1-9H,10-11H2,(H2-,16,21,22,23)/p+2 | | Definition date: | 2007-01-25 | | Last modified: | 2011-06-04 | | Identifier: | 1-[({2,4-bis[(E)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]-4-carbamoylpyridinium |
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 | | ZMA | | Name: | 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol | | Formula: | C16 H15 N7 O2 | | SMILES: | n1n3c(nc(nc3nc1c2occc2)NCCc4ccc(O)cc4)N | | InChi: | InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22) | | Definition date: | 2008-09-25 | | Last modified: | 2011-06-04 | | Identifier: | 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol |
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 | | XJ1 | | Name: | (2E)-3-(3-{6-[(TRANS-4-AMINOCYCLOHEXYL)AMINO]PYRAZIN-2-YL}PHENYL)PROP-2-ENOIC ACID | | Formula: | C19 H22 N4 O2 | | SMILES: | O=C(O)C=Cc3cccc(c2nc(NC1CCC(N)CC1)cnc2)c3 | | InChi: | InChI=1S/C19H22N4O2/c20-15-5-7-16(8-6-15)22-18-12-21-11-17(23-18)14-3-1-2-13(10-14)4-9-19(24)25/h1-4,9-12,15-16H,5-8,20H2,(H,22,23)(H,24,25)/b9-4+/t15-,16- | | Definition date: | 2010-07-01 | | Last modified: | 2011-06-04 | | Identifier: | (2E)-3-(3-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid |
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 | | SCB | | Name: | 2-CHLORO-5-(5-{(E)-[(2Z)-3-(2-METHOXYETHYL)-4-OXO-2-(PHENYLIMINO)-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}-2-FURYL)BENZOIC ACID | | Formula: | C24 H19 Cl N2 O5 S | | SMILES: | Clc1ccc(cc1C(=O)O)c2oc(cc2)/C=C4/S/C(=Nc3ccccc3)N(C4=O)CCOC | | InChi: | InChI=1S/C24H19ClN2O5S/c1-31-12-11-27-22(28)21(33-24(27)26-16-5-3-2-4-6-16)14-17-8-10-20(32-17)15-7-9-19(25)18(13-15)23(29)30/h2-10,13-14H,11-12H2,1H3,(H,29,30)/b21-14+,26-24- | | Definition date: | 2006-04-10 | | Last modified: | 2011-06-04 | | Identifier: | 2-chloro-5-(5-{(E)-[(2Z)-3-(2-methoxyethyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid |
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 | | B9M | | Name: | (10E)-hexadec-10-en-12-yn-1-ol | | Formula: | C16 H28 O | | SMILES: | C(#CC=CCCCCCCCCCO)CCC | | InChi: | InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h6-7,17H,2-3,8-16H2,1H3/b7-6+ | | Definition date: | 2009-03-12 | | Last modified: | 2011-06-04 | | Identifier: | (10E)-hexadec-10-en-12-yn-1-ol |
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