 | | VS1 | | Name: | 3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE | | Formula: | C31 H37 N3 O5 S | | SMILES: | O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)Cc3ccccc3)N4CCOCC4 | | InChi: | InChI=1S/C31H37N3O5S/c35-30(29(24-26-12-6-2-7-13-26)33-31(36)34-19-21-39-22-20-34)32-27(17-16-25-10-4-1-5-11-25)18-23-40(37,38)28-14-8-3-9-15-28/h1-15,27,29H,16-24H2,(H,32,35)(H,33,36)/t27-,29-/m0/s1 | | Definition date: | 2000-06-07 | | Last modified: | 2011-06-04 | | Identifier: | Nalpha-(morpholin-4-ylcarbonyl)-N-{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-L-phenylalaninamide |
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 | | ZS4 | | Name: | 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1H-benzimidazole | | Formula: | C19 H21 F2 N7 O2 | | SMILES: | FC(F)c2nc1ccccc1n2c3nc(nc(n3)N4CCOCC4)N5CCOCC5 | | InChi: | InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2 | | Definition date: | 2009-11-09 | | Last modified: | 2011-06-04 | | Identifier: | 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1H-benzimidazole |
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 | | HDF | | Name: | 8-HYDROXY-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)-5-DEAZAISOALLOXAZINE | | Formula: | C16 H17 N3 O7 | | SMILES: | O=C1C=3C(=NC(=O)N1)N(c2c(ccc(O)c2)C=3)CC(O)C(O)C(O)CO | | InChi: | InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20-24H,5-6H2,(H,18,25,26)/t11-,12+,13+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 5-deoxy-5-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-xylitol |
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 | | UIZ | | Name: | (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL)-1-BENZYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROZILIN-4-YL-BENZAMIDINE | | Formula: | C31 H32 N4 O3 | | SMILES: | O=C2N(C(Cc1ccccc1)C5C2C(c3ccc(C(=[N@H])N)cc3)N4CCCC45)Cc6ccc7OCOc7c6 | | InChi: | InChI=1S/C31H32N4O3/c32-30(33)22-11-9-21(10-12-22)29-28-27(23-7-4-14-34(23)29)24(15-19-5-2-1-3-6-19)35(31(28)36)17-20-8-13-25-26(16-20)38-18-37-25/h1-3,5-6,8-13,16,23-24,27-29H,4,7,14-15,17-18H2,(H3,32,33)/t23-,24?,27+,28-,29-/m0/s1 | | Definition date: | 2005-02-03 | | Last modified: | 2011-06-04 | | Identifier: | 4-[(1S,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide |
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 | | X8D | | Name: | 5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE | | Formula: | C11 H9 N3 O | | SMILES: | O=C1N2c3c(C(=CC2=NN1)C)cccc3 | | InChi: | InChI=1S/C11H9N3O/c1-7-6-10-12-13-11(15)14(10)9-5-3-2-4-8(7)9/h2-6H,1H3,(H,13,15) | | Definition date: | 2010-03-08 | | Last modified: | 2011-06-04 | | Identifier: | 5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one |
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 | | X8E | | Name: | 5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE | | Formula: | C16 H12 N4 O | | SMILES: | O=C1N2c4c(C(=CC2=NN1)C)ccc(c3ccncc3)c4 | | InChi: | InChI=1S/C16H12N4O/c1-10-8-15-18-19-16(21)20(15)14-9-12(2-3-13(10)14)11-4-6-17-7-5-11/h2-9H,1H3,(H,19,21) | | Definition date: | 2010-03-09 | | Last modified: | 2011-06-04 | | Identifier: | 5-methyl-8-pyridin-4-yl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one |
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 | | X8I | | Name: | 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one | | Formula: | C17 H13 N3 O2 | | SMILES: | O=C1N2c4c(C(=CC2=NN1)C)cc(c3cccc(O)c3)cc4 | | InChi: | InChI=1S/C17H13N3O2/c1-10-7-16-18-19-17(22)20(16)15-6-5-12(9-14(10)15)11-3-2-4-13(21)8-11/h2-9,21H,1H3,(H,19,22) | | Definition date: | 2010-03-09 | | Last modified: | 2011-06-04 | | Identifier: | 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one |
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 | | S30 | | Name: | 2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one | | Formula: | C25 H21 N7 O2 | | SMILES: | O=C2N(c1ccccc1C)C(=Nc3cccc(c23)C)Cn5nc(C#CCO)c4c(ncnc45)N | | InChi: | InChI=1S/C25H21N7O2/c1-15-7-3-4-11-19(15)32-20(29-17-9-5-8-16(2)21(17)25(32)34)13-31-24-22(23(26)27-14-28-24)18(30-31)10-6-12-33/h3-5,7-9,11,14,33H,12-13H2,1-2H3,(H2,26,27,28) | | Definition date: | 2009-11-09 | | Last modified: | 2011-06-04 | | Identifier: | 2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one |
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 | | X8Z | | Name: | L-CAPTOPRIL | | Formula: | C9 H15 N O3 S | | SMILES: | O=C(O)C1N(C(=O)C(C)CS)CCC1 | | InChi: | InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1 | | Definition date: | 2010-03-14 | | Last modified: | 2011-06-04 | | Identifier: | 1-[(2S)-2-methyl-3-sulfanylpropanoyl]-L-proline |
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 | | ZAM | | Name: | 3-[(ACETYL-METHYL-AMINO)-METHYL]-4-AMINO-N-METHYL-N-(1-METHYL-1H-INDOL-2-YLMETHYL)-BENZAMIDE | | Formula: | C22 H26 N4 O2 | | SMILES: | O=C(N(C)Cc1c(N)ccc(c1)C(=O)N(C)Cc3cc2ccccc2n3C)C | | InChi: | InChI=1S/C22H26N4O2/c1-15(27)24(2)13-18-11-17(9-10-20(18)23)22(28)25(3)14-19-12-16-7-5-6-8-21(16)26(19)4/h5-12H,13-14,23H2,1-4H3 | | Definition date: | 2002-06-18 | | Last modified: | 2011-06-04 | | Identifier: | 3-{[acetyl(methyl)amino]methyl}-4-amino-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]benzamide |
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 | | S48 | | Name: | METHYL N-{(3S)-1-[(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-6-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-3-YL}-N-[(1-METHYL-1H-IMIDAZOL-4-YL)SULFONYL]GLYCINATE | | Formula: | C27 H30 N6 O4 S | | SMILES: | O=S(=O)(c1ncn(c1)C)N(C4Cc3c(ccc(c2ccccc2)c3)N(C4)Cc5cncn5C)CC(=O)OC | | InChi: | InChI=1S/C27H30N6O4S/c1-30-16-26(29-19-30)38(35,36)33(17-27(34)37-3)23-12-22-11-21(20-7-5-4-6-8-20)9-10-25(22)32(14-23)15-24-13-28-18-31(24)2/h4-11,13,16,18-19,23H,12,14-15,17H2,1-3H3/t23-/m0/s1 | | Definition date: | 2006-09-21 | | Last modified: | 2011-06-04 | | Identifier: | methyl N-{(3S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-yl}-N-[(1-methyl-1H-imidazol-4-yl)sulfonyl]glycinate |
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 | | WBT | | Name: | 3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE | | Formula: | C26 H25 F N4 O2 | | SMILES: | O=C(Nc2ccc1ccn(c1c2)CCc3ccncc3)c4cc(cc(F)c4)N5CCOCC5 | | InChi: | InChI=1S/C26H25FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-4,6-8,10,15-18H,5,9,11-14H2,(H,29,32) | | Definition date: | 2004-11-05 | | Last modified: | 2011-06-04 | | Identifier: | 3-fluoro-5-morpholin-4-yl-N-[1-(2-pyridin-4-ylethyl)-1H-indol-6-yl]benzamide |
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 | | XAE | | Name: | 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-3H-IMIDAZO[4,5-G]QUINAZOLIN-8-AMINE | | Formula: | C14 H16 N5 O6 P | | SMILES: | O=P(O)(O)OCC4OC(n3cnc2cc1c(ncnc1cc23)N)CC4O | | InChi: | InChI=1S/C14H16N5O6P/c15-14-7-1-9-10(2-8(7)16-5-17-14)19(6-18-9)13-3-11(20)12(25-13)4-24-26(21,22)23/h1-2,5-6,11-13,20H,3-4H2,(H2,15,16,17)(H2,21,22,23)/t11-,12+,13+/m0/s1 | | Definition date: | 2006-09-26 | | Last modified: | 2011-06-04 | | Identifier: | 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3H-imidazo[4,5-g]quinazolin-8-amine |
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 | | HFV | | Name: | DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-L-3,3,3,3',3',3'-HEXAFLUOROVALINE | | Formula: | C14 H19 F6 N3 O6 S | | SMILES: | O=C(NC(C(=O)O)C(C(F)(F)F)C(F)(F)F)C(NC(=O)CCCC(C(=O)O)N)CS | | InChi: | InChI=1S/C14H19F6N3O6S/c15-13(16,17)9(14(18,19)20)8(12(28)29)23-10(25)6(4-30)22-7(24)3-1-2-5(21)11(26)27/h5-6,8-9,30H,1-4,21H2,(H,22,24)(H,23,25)(H,26,27)(H,28,29)/t5-,6-,8-/m0/s1 | | Definition date: | 2005-06-09 | | Last modified: | 2011-06-04 | | Identifier: | N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-4,4,4,4',4',4'-hexafluoro-L-valine |
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 | | S55 | | Name: | METHYL (2S,3R,4S)-3-ETHYL-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-[(1S)-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLIN-1-YLMETHYL]-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE | | Formula: | C27 H36 N2 O9 | | SMILES: | O=C(OC)C2=COC(OC1OC(C(O)C(O)C1O)CO)C(CC)C2CC5c4nc3ccccc3c4CCN5 | | InChi: | InChI=1S/C27H36N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h4-7,12-13,16,19-20,22-24,26-33H,3,8-11H2,1-2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1 | | Definition date: | 2007-01-26 | | Last modified: | 2011-06-04 | | Identifier: | methyl (2S,3R,4S)-3-ethyl-2-(beta-D-glucopyranosyloxy)-4-[(1S)-2,3,4,9-tetrahydro-1H-beta-carbolin-1-ylmethyl]-3,4-dihydro-2H-pyran-5-carboxylate |
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 | | WV7 | | Name: | 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-6-ol | | Formula: | C11 H10 F3 N O2 | | SMILES: | FC(F)(F)C(=O)N2Cc1c(cc(O)cc1)CC2 | | InChi: | InChI=1S/C11H10F3NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2 | | Definition date: | 2010-10-05 | | Last modified: | 2011-06-04 | | Identifier: | 2,2,2-trifluoro-1-(6-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)ethanone |
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 | | HGF | | Name: | 2-[5-(2-methoxyethoxy)pyridin-3-yl]-8,9,10,11-tetrahydro-7H-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin-7-one | | Formula: | C22 H20 N4 O3 | | SMILES: | O=C2c1c3c(nc1CCN2)c5c(cc3)cnc(c4cc(OCCOC)cnc4)c5 | | InChi: | InChI=1S/C22H20N4O3/c1-28-6-7-29-15-8-14(10-23-12-15)19-9-17-13(11-25-19)2-3-16-20-18(26-21(16)17)4-5-24-22(20)27/h2-3,8-12,26H,4-7H2,1H3,(H,24,27) | | Definition date: | 2010-03-17 | | Last modified: | 2011-06-04 | | Identifier: | 2-[5-(2-methoxyethoxy)pyridin-3-yl]-8,9,10,11-tetrahydro-7H-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin-7-one |
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 | | XBJ | | Name: | 4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL | | Formula: | C23 H27 F N4 O4 | | SMILES: | Fc4cc(c2nc(NC1C(CNC1)C(O)(C)C)c3cc(OC)c(OC)cc3n2)c(O)cc4 | | InChi: | InChI=1S/C23H27FN4O4/c1-23(2,30)15-10-25-11-17(15)27-21-13-8-19(31-3)20(32-4)9-16(13)26-22(28-21)14-7-12(24)5-6-18(14)29/h5-9,15,17,25,29-30H,10-11H2,1-4H3,(H,26,27,28)/t15-,17-/m1/s1 | | Definition date: | 2010-04-12 | | Last modified: | 2011-06-04 | | Identifier: | 4-fluoro-2-(4-{[(3S,4R)-4-(1-hydroxy-1-methylethyl)pyrrolidin-3-yl]amino}-6,7-dimethoxyquinazolin-2-yl)phenol |
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 | | ZES | | Name: | [3-(4-BROMO-2-FLUORO-BENZYL)-7-CHLORO-2,4-DIOXO-3,4-DIHYDRO-2H-QUINAZOLIN-1-YL]-ACETIC ACID | | Formula: | C17 H11 Br Cl F N2 O4 | | SMILES: | Brc1ccc(c(F)c1)CN3C(=O)c2c(cc(Cl)cc2)N(C3=O)CC(=O)O | | InChi: | InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24) | | Definition date: | 2001-04-11 | | Last modified: | 2011-06-04 | | Identifier: | [3-(4-bromo-2-fluorobenzyl)-7-chloro-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl]acetic acid |
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 | | HGP | | Name: | (1-HEXADECANOYL-2-TETRADECANOYL-GLYCEROL-3-YL) PHOSPHONYL CHOLINE | | Formula: | C38 H77 N O8 P | | SMILES: | O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCCCC | | InChi: | InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/p+1/t36-/m1/s1 | | Definition date: | 2004-02-13 | | Last modified: | 2011-06-04 | | Identifier: | (7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-(tetradecanoyloxy)-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide |
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 | | ZX0 | | Name: | (3R)-1-[(4S)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-proline | | Formula: | C12 H22 N4 O6 S | | SMILES: | O=S(=O)(O)NC2C(C(=O)O)N(C(=O)NC1CCCNCC1)CC2 | | InChi: | InChI=1S/C12H22N4O6S/c17-11(18)10-9(15-23(20,21)22)4-7-16(10)12(19)14-8-2-1-5-13-6-3-8/h8-10,13,15H,1-7H2,(H,14,19)(H,17,18)(H,20,21,22)/t8-,9+,10-/m0/s1 | | Definition date: | 2009-12-03 | | Last modified: | 2011-06-04 | | Identifier: | (3R)-1-[(4S)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-proline |
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 | | ZX1 | | Name: | (3R)-1-[(4R)-AZEPAN-4-YLCARBAMOYL]-3-(SULFOAMINO)-L-PROLINE | | Formula: | C12 H22 N4 O6 S | | SMILES: | O=S(=O)(O)NC2C(C(=O)O)N(C(=O)NC1CCCNCC1)CC2 | | InChi: | InChI=1S/C12H22N4O6S/c17-11(18)10-9(15-23(20,21)22)4-7-16(10)12(19)14-8-2-1-5-13-6-3-8/h8-10,13,15H,1-7H2,(H,14,19)(H,17,18)(H,20,21,22)/t8-,9-,10+/m1/s1 | | Definition date: | 2009-12-03 | | Last modified: | 2011-06-04 | | Identifier: | (3R)-1-[(4R)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-proline |
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 | | HGX | | Name: | 1-HEPTADECANOYL-2-TRIDECANOYL-3-GLYCEROL-PHOSPHONYL CHOLINE | | Formula: | C38 H77 N O8 P | | SMILES: | O=C(OCC(OC(=O)CCCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCC | | InChi: | InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/p+1/t36-/m1/s1 | | Definition date: | 2004-10-06 | | Last modified: | 2011-06-04 | | Identifier: | (7R)-4-hydroxy-N,N,N-trimethyl-9-oxo-7-[(tridecanoyloxy)methyl]-3,5,8-trioxa-4-phosphapentacosan-1-aminium 4-oxide |
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 | | XC2 | | Name: | (3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1-NAPHTHYLMETHYL)-5-OXO-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID | | Formula: | C27 H28 N2 O4 S | | SMILES: | O=C2C(=C(C(=C1SCC(N12)C(=O)O)C3CC3)Cc5c4ccccc4ccc5)CN6CCOCC6 | | InChi: | InChI=1S/C27H28N2O4S/c30-25-22(15-28-10-12-33-13-11-28)21(14-19-6-3-5-17-4-1-2-7-20(17)19)24(18-8-9-18)26-29(25)23(16-34-26)27(31)32/h1-7,18,23H,8-16H2,(H,31,32)/t23-/m0/s1 | | Definition date: | 2006-10-12 | | Last modified: | 2011-06-04 | | Identifier: | (3R)-8-cyclopropyl-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid |
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 | | XTY | | Name: | (1R)-1,4-ANHYDRO-2-DEOXY-1-(6-METHYL-2,4-DIOXO-1,2,3,4-TETRAHYDROQUINAZOLIN-8-YL)-5-O-PHOSPHONO-D-ERYTHRO-PENTITOL | | Formula: | C14 H17 N2 O8 P | | SMILES: | O=P(OCC3OC(c2cc(cc1C(=O)NC(=O)Nc12)C)CC3O)(O)O | | InChi: | InChI=1S/C14H17N2O8P/c1-6-2-7(12-8(3-6)13(18)16-14(19)15-12)10-4-9(17)11(24-10)5-23-25(20,21)22/h2-3,9-11,17H,4-5H2,1H3,(H2,20,21,22)(H2,15,16,18,19)/t9-,10+,11+/m0/s1 | | Definition date: | 2006-09-26 | | Last modified: | 2011-06-04 | | Identifier: | (1R)-1,4-anhydro-2-deoxy-1-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-8-yl)-5-O-phosphono-D-erythro-pentitol |
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