 | | 825 | | Name: | [{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid | | Formula: | C22 H18 Br F2 O4 P | | SMILES: | Brc1cc(ccc1C(F)(F)P(=O)(O)O)CC(c2ccccc2)C(=O)c3ccccc3 | | InChi: | InChI=1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)/t18-/m1/s1 | | Definition date: | 2008-04-28 | | Last modified: | 2011-06-04 | | Identifier: | [{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid |
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 | | N2G | | Name: | 2'-deoxy-N-(naphthalen-1-ylmethyl)guanosine 5'-(dihydrogen phosphate) | | Formula: | C21 H22 N5 O7 P | | SMILES: | O=C3c4ncn(c4N=C(NCc2c1ccccc1ccc2)N3)C5OC(C(O)C5)COP(=O)(O)O | | InChi: | InChI=1S/C21H22N5O7P/c27-15-8-17(33-16(15)10-32-34(29,30)31)26-11-23-18-19(26)24-21(25-20(18)28)22-9-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,11,15-17,27H,8-10H2,(H2,29,30,31)(H2,22,24,25,28)/t15-,16+,17+/m0/s1 | | Definition date: | 2008-09-26 | | Last modified: | 2011-06-04 | | Identifier: | 2'-deoxy-N-(naphthalen-1-ylmethyl)guanosine 5'-(dihydrogen phosphate) |
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 | | 826 | | Name: | 1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE | | Formula: | C25 H22 N2 O3 | | SMILES: | O=C(N3CCc2c1c(cccc1)n(c2C3)Cc4ccc(O)cc4)c5ccc(O)cc5 | | InChi: | InChI=1S/C25H22N2O3/c28-19-9-5-17(6-10-19)15-27-23-4-2-1-3-21(23)22-13-14-26(16-24(22)27)25(30)18-7-11-20(29)12-8-18/h1-12,28-29H,13-16H2 | | Definition date: | 2001-02-14 | | Last modified: | 2011-06-04 | | Identifier: | 4-{[9-(4-hydroxybenzyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}phenol |
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 | | KMB | | Name: | 2-AMINO-6-AMINOMETHYL-8-PHENYLSULFANYLMETHYL-3H-QUINAZOLIN-4-ONE | | Formula: | C16 H16 N4 O S | | SMILES: | O=C1c2c(N=C(N1)N)c(cc(c2)CN)CSc3ccccc3 | | InChi: | InChI=1S/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21) | | Definition date: | 2003-08-15 | | Last modified: | 2011-06-04 | | Identifier: | 2-amino-6-(aminomethyl)-8-[(phenylsulfanyl)methyl]quinazolin-4(3H)-one |
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 | | 829 | | Name: | 5'-deoxy-5'-[(pyridin-4-ylcarbonyl)amino]cytidine | | Formula: | C15 H17 N5 O5 | | SMILES: | O=C1N=C(N)C=CN1C2OC(C(O)C2O)CNC(=O)c3ccncc3 | | InChi: | InChI=1S/C15H17N5O5/c16-10-3-6-20(15(24)19-10)14-12(22)11(21)9(25-14)7-18-13(23)8-1-4-17-5-2-8/h1-6,9,11-12,14,21-22H,7H2,(H,18,23)(H2,16,19,24)/t9-,11-,12-,14-/m1/s1 | | Definition date: | 2009-10-28 | | Last modified: | 2011-06-04 | | Identifier: | 5'-deoxy-5'-[(pyridin-4-ylcarbonyl)amino]cytidine |
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 | | 82A | | Name: | (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE | | Formula: | C22 H17 Cl2 F N4 O2 | | SMILES: | Fc1ccc(cc1Cl)C(NC(=O)c4cc(c3nncc3c2cc(Cl)ccc2)cn4)CO | | InChi: | InChI=1S/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/t20-/m1/s1 | | Definition date: | 2007-01-15 | | Last modified: | 2011-06-04 | | Identifier: | N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide |
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 | | QSI | | Name: | 5'-O-[N-(L-GLUTAMINYL)-SULFAMOYL]ADENOSINE | | Formula: | C15 H22 N8 O8 S | | SMILES: | O=C(N)CCC(N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C15H22N8O8S/c16-6(1-2-8(17)24)14(27)22-32(28,29)30-3-7-10(25)11(26)15(31-7)23-5-21-9-12(18)19-4-20-13(9)23/h4-7,10-11,15,25-26H,1-3,16H2,(H2,17,24)(H,22,27)(H2,18,19,20)/t6-,7+,10+,11+,15+/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 5'-O-(L-glutaminylsulfamoyl)adenosine |
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 | | N2M | | Name: | 5-AMINO-NAPHTALENE-2-MONOSULFONATE | | Formula: | C10 H9 N O3 S | | SMILES: | O=S(=O)(O)c1ccc2c(c1)cccc2N | | InChi: | InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14) | | Definition date: | 2006-10-19 | | Last modified: | 2011-06-04 | | Identifier: | 5-aminonaphthalene-2-sulfonic acid |
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 | | SEB | | Name: | O-BENZYLSULFONYL-SERINE | | Formula: | C10 H13 N O5 S | | SMILES: | O=C(O)C(N)COS(=O)(=O)Cc1ccccc1 | | InChi: | InChI=1S/C10H13NO5S/c11-9(10(12)13)6-16-17(14,15)7-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 | | Definition date: | 1999-08-12 | | Last modified: | 2011-06-04 | | Identifier: | O-(benzylsulfonyl)-L-serine |
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 | | QDS | | Name: | N-(quinoxalin-2-ylcarbonyl)-D-serine | | Formula: | C12 H11 N3 O4 | | SMILES: | O=C(O)C(NC(=O)c1nc2ccccc2nc1)CO | | InChi: | InChI=1S/C12H11N3O4/c16-6-10(12(18)19)15-11(17)9-5-13-7-3-1-2-4-8(7)14-9/h1-5,10,16H,6H2,(H,15,17)(H,18,19)/t10-/m1/s1 | | Definition date: | 2008-03-11 | | Last modified: | 2011-06-04 | | Identifier: | N-(quinoxalin-2-ylcarbonyl)-D-serine |
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 | | N2P | | Name: | PENTANE-1,5-DIAMINE | | Formula: | C5 H14 N2 | | SMILES: | NCCCCCN | | InChi: | InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 | | Definition date: | 2002-05-23 | | Last modified: | 2011-06-04 | | Identifier: | pentane-1,5-diamine |
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 | | RLJ | | Name: | (2S)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide | | Formula: | C19 H14 F3 N3 O3 | | SMILES: | FC(F)(F)c1cc(ccc1C#N)NC(=O)C(O)(COc2ccc(C#N)cc2)C | | InChi: | InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m0/s1 | | Definition date: | 2011-04-22 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide |
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 | | OS1 | | Name: | Ruthenium octasporine | | Formula: | C24 H16 Cl N6 O3 Ru | | SMILES: | Nc1cn2|[Ru]|3(Cl)(|[C-]#[O+])(NCc4ccccn|34)n5c6ccccc6c7c5c2c(c1)c8C(=O)NC(=O)c78 | | InChi: | InChI=1S/C17H10N4O2.C6H7N2.CO.ClH.Ru/c18-7-5-9-12-13(17(23)21-16(12)22)11-8-3-1-2-4-10(8)20-15(11)14(9)19-6-7 | | Definition date: | 2010-12-09 | | Last modified: | 2011-06-04 |
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 | | SEN | | Name: | O-[N,N-dimethylphosphoramidate]-L-serine | | Formula: | C5 H13 N2 O5 P | | SMILES: | O=P(O)(OCC(N)C(=O)O)N(C)C | | InChi: | InChI=1S/C5H13N2O5P/c1-7(2)13(10,11)12-3-4(6)5(8)9/h4H,3,6H2,1-2H3,(H,8,9)(H,10,11)/t4-/m0/s1 | | Definition date: | 2008-06-27 | | Last modified: | 2011-06-04 | | Identifier: | O-[(S)-(dimethylamino)(hydroxy)phosphoryl]-L-serine |
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 | | OSA | | Name: | 7-amino-4-hydroxy-3-[(E)-(5-hydroxy-7-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid | | Formula: | C20 H15 N3 O8 S2 | | SMILES: | O=S(=O)(O)c4cc3cc(/N=N/c2c(O)c1c(cc(cc1)N)cc2S(=O)(=O)O)ccc3c(O)c4 | | InChi: | InChI=1S/C20H15N3O8S2/c21-12-1-3-16-10(5-12)8-18(33(29,30)31)19(20(16)25)23-22-13-2-4-15-11(6-13)7-14(9-17(15)24)32(26,27)28/h1-9,24-25H,21H2,(H,26,27,28)(H,29,30,31)/b23-22+ | | Definition date: | 2010-06-02 | | Last modified: | 2011-06-04 | | Identifier: | 7-amino-4-hydroxy-3-[(E)-(5-hydroxy-7-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid |
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 | | OSF | | Name: | octyl sulfate | | Formula: | C8 H17 O4 S | | SMILES: | [O-]S(=O)(=O)OCCCCCCCC | | InChi: | InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11)/p-1 | | Definition date: | 2009-01-23 | | Last modified: | 2011-06-04 | | Identifier: | octyl sulfate |
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 | | 82X | | Name: | 3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid | | Formula: | C28 H21 Cl2 N O4 S | | SMILES: | Clc1cccc(Cl)c1c2noc(c2COc5ccc3c(sc(c3)c4cccc(C(=O)O)c4)c5)C(C)C | | InChi: | InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-21(29)7-4-8-22(25)30)14-34-19-10-9-17-12-23(36-24(17)13-19)16-5-3-6-18(11-16)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33) | | Definition date: | 2009-05-06 | | Last modified: | 2011-06-04 | | Identifier: | 3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid |
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 | | KN0 | | Name: | 4-[1-benzyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol | | Formula: | C21 H15 F3 N2 O2 | | SMILES: | FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)Cc4ccccc4 | | InChi: | InChI=1S/C21H15F3N2O2/c22-21(23,24)17-8-4-7-16-19(15-10-9-14(27)11-18(15)28)25-26(20(16)17)12-13-5-2-1-3-6-13/h1-11,27-28H,12H2 | | Definition date: | 2010-09-09 | | Last modified: | 2011-06-04 | | Identifier: | 4-[1-benzyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol |
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 | | R8D | | Name: | 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile | | Formula: | C20 H12 Cl2 N4 O2 | | SMILES: | N#Cc4cc(Oc3c(Cl)ccc(OCc2nnc1ncccc12)c3)cc(Cl)c4 | | InChi: | InChI=1S/C20H12Cl2N4O2/c21-13-6-12(10-23)7-15(8-13)28-19-9-14(3-4-17(19)22)27-11-18-16-2-1-5-24-20(16)26-25-18/h1-9H,11H2,(H,24,25,26) | | Definition date: | 2008-07-16 | | Last modified: | 2011-06-04 | | Identifier: | 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile |
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 | | KN2 | | Name: | 4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL | | Formula: | C13 H10 N2 O3 | | SMILES: | n2c(c1ccc(O)cc1n2)c3ccc(O)cc3O | | InChi: | InChI=1S/C13H10N2O3/c16-7-1-3-9-11(5-7)14-15-13(9)10-4-2-8(17)6-12(10)18/h1-6,16-18H,(H,14,15) | | Definition date: | 2007-06-27 | | Last modified: | 2011-06-04 | | Identifier: | 4-(6-hydroxy-1H-indazol-3-yl)benzene-1,3-diol |
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 | | R8E | | Name: | 3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile | | Formula: | C20 H13 Cl2 N5 O2 | | SMILES: | N#Cc4cc(Oc3c(Cl)ccc(OCc2nnc1nc(ccc12)N)c3)cc(Cl)c4 | | InChi: | InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27) | | Definition date: | 2008-07-16 | | Last modified: | 2011-06-04 | | Identifier: | 3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile |
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 | | 830 | | Name: | dipotassium (2-oxo-2-{[3-(3-phenoxyphenyl)propyl]amino}ethyl)phosphonate | | Formula: | C17 H18 K2 N O5 P | | SMILES: | [K]OP(=O)(O[K])CC(=O)NCCCc2cc(Oc1ccccc1)ccc2 | | InChi: | InChI=1S/C17H20NO5P.2K/c19-17(13-24(20,21)22)18-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15 | | Definition date: | 2009-01-15 | | Last modified: | 2011-06-04 | | Identifier: | dipotassium (2-oxo-2-{[3-(3-phenoxyphenyl)propyl]amino}ethyl)phosphonate |
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 | | 831 | | Name: | N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide | | Formula: | C29 H24 F3 N5 O | | SMILES: | FC(F)(F)c1cccc(c1)C(=O)Nc5cccc(c2ccnc3c(cnn23)c4ccc(cc4)CN(C)C)c5 | | InChi: | InChI=1S/C29H24F3N5O/c1-36(2)18-19-9-11-20(12-10-19)25-17-34-37-26(13-14-33-27(25)37)21-5-4-8-24(16-21)35-28(38)22-6-3-7-23(15-22)29(30,31)32/h3-17H,18H2,1-2H3,(H,35,38) | | Definition date: | 2009-08-04 | | Last modified: | 2011-06-04 | | Identifier: | N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide |
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 | | 833 | | Name: | 3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine | | Formula: | C11 H11 N3 O2 | | SMILES: | O1c2ccc(cc2OC1)c3nn(c(N)c3)C | | InChi: | InChI=1S/C11H11N3O2/c1-14-11(12)5-8(13-14)7-2-3-9-10(4-7)16-6-15-9/h2-5H,6,12H2,1H3 | | Definition date: | 2010-09-29 | | Last modified: | 2011-06-04 | | Identifier: | 3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine |
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 | | N3B | | Name: | N-[(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITRO-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE | | Formula: | C27 H22 F N3 O5 S2 | | SMILES: | Fc1ccc(cc1)c2ccc(cc2)C(=O)NS(=O)(=O)c3ccc(c([N+]([O-])=O)c3)NCCSc4ccccc4 | | InChi: | InChI=1S/C27H22FN3O5S2/c28-22-12-10-20(11-13-22)19-6-8-21(9-7-19)27(32)30-38(35,36)24-14-15-25(26(18-24)31(33)34)29-16-17-37-23-4-2-1-3-5-23/h1-15,18,29H,16-17H2,(H,30,32) | | Definition date: | 2005-03-09 | | Last modified: | 2011-06-04 | | Identifier: | 4'-fluoro-N-[(3-nitro-4-{[2-(phenylsulfanyl)ethyl]amino}phenyl)sulfonyl]biphenyl-4-carboxamide |
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