 | | 1C2 | | Name: | 3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER | | Formula: | C16 H23 N3 O6 S | | SMILES: | O=S(=O)(O)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C(C(=O)NC)C2 | | InChi: | InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m0/s1 | | Definition date: | 2005-12-02 | | Last modified: | 2011-06-04 | | Identifier: | [(3S)-2-(tert-butoxycarbonyl)-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid |
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 | | AAP | | Name: | ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE | | Formula: | C17 H16 Cl2 N2 O2 | | SMILES: | Clc1cccc(Cl)c1C(Nc2cc(ccc2C(=O)C)C)C(=O)N | | InChi: | InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dichlorophenyl)ethanamide |
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 | | AAQ | | Name: | 6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Formula: | C19 H21 N7 O | | SMILES: | O=C1c3c(N=C(N1)N)c(c2nc(NC)nc2c3)CCNCc4ccccc4 | | InChi: | InChI=1S/C19H21N7O/c1-21-19-23-14-9-13-15(24-18(20)26-17(13)27)12(16(14)25-19)7-8-22-10-11-5-3-2-4-6-11/h2-6,9,22H,7-8,10H2,1H3,(H2,21,23,25)(H3,20,24,26,27) | | Definition date: | 2009-02-27 | | Last modified: | 2011-06-04 | | Identifier: | 6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
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 | | ABB | | Name: | (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE | | Formula: | C20 H26 N6 O4 S | | SMILES: | O=C(N1CC(O)CC1C(=O)NC(C(=O)c2nc3ccccc3s2)CCCNC(=[N@H])N)C | | InChi: | InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15+/m1/s1 | | Definition date: | 2002-12-17 | | Last modified: | 2011-06-04 | | Identifier: | (4R)-1-acetyl-N-[(1S)-1-(1,3-benzothiazol-2-ylcarbonyl)-4-carbamimidamidobutyl]-4-hydroxy-L-prolinamide |
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 | | ABX | | Name: | 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-4-(METHOXYCARBONYL)PROLINE | | Formula: | C14 H24 N2 O5 | | SMILES: | O=C(NC(C1NC(C(=O)O)CC1C(=O)OC)CC(C)C)C | | InChi: | InChI=1S/C14H24N2O5/c1-7(2)5-10(15-8(3)17)12-9(14(20)21-4)6-11(16-12)13(18)19/h7,9-12,16H,5-6H2,1-4H3,(H,15,17)(H,18,19)/t9-,10+,11-,12-/m1/s1 | | Definition date: | 2004-10-18 | | Last modified: | 2011-06-04 | | Identifier: | (4R,5R)-5-[(1S)-1-(acetylamino)-3-methylbutyl]-4-(methoxycarbonyl)-D-proline |
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 | | 1DM | | Name: | N-(2-MORPHOLIN-4-YL-1-MORPHOLIN-4-YLMETHYL-ETHYL)-3-NITRO-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE | | Formula: | C24 H36 N4 O11 | | SMILES: | [O-][N+](=O)c4cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NC(CN2CCOCC2)CN3CCOCC3)c4 | | InChi: | InChI=1S/C24H36N4O11/c29-14-19-20(30)21(31)22(32)24(39-19)38-18-10-15(9-17(11-18)28(34)35)23(33)25-16(12-26-1-5-36-6-2-26)13-27-3-7-37-8-4-27/h9-11,16,19-22,24,29-32H,1-8,12-14H2,(H,25,33)/t19-,20+,21+,22-,24+/m1/s1 | | Definition date: | 2003-07-17 | | Last modified: | 2011-06-04 | | Identifier: | 3-(alpha-D-galactopyranosyloxy)-N-[2-morpholin-4-yl-1-(morpholin-4-ylmethyl)ethyl]-5-nitrobenzamide |
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 | | ACV | | Name: | L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE | | Formula: | C14 H25 N3 O6 S | | SMILES: | O=C(NC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)CS | | InChi: | InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine |
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 | | AFQ | | Name: | 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Formula: | C18 H25 N7 O | | SMILES: | O=C1c3c(N=C(N1)N)c(c2nc(NC)nc2c3)CCNCC4CCCC4 | | InChi: | InChI=1S/C18H25N7O/c1-20-18-22-13-8-12-14(23-17(19)25-16(12)26)11(15(13)24-18)6-7-21-9-10-4-2-3-5-10/h8,10,21H,2-7,9H2,1H3,(H2,20,22,24)(H3,19,23,25,26) | | Definition date: | 2009-03-02 | | Last modified: | 2011-06-04 | | Identifier: | 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
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 | | 8XQ | | Name: | 8-hydroxyquinoline-5-carboxylic acid | | Formula: | C10 H7 N O3 | | SMILES: | O=C(O)c1ccc(O)c2ncccc12 | | InChi: | InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14) | | Definition date: | 2010-07-05 | | Last modified: | 2011-06-04 | | Identifier: | 8-hydroxyquinoline-5-carboxylic acid |
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 | | 900 | | Name: | N-(4-chlorophenyl)-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide | | Formula: | C28 H21 Cl N2 O4 | | SMILES: | Clc1ccc(cc1)NC(=O)c5cccc4cc(Oc2c3cc(OC)c(OC)cc3ncc2)ccc45 | | InChi: | InChI=1S/C28H21ClN2O4/c1-33-26-15-23-24(16-27(26)34-2)30-13-12-25(23)35-20-10-11-21-17(14-20)4-3-5-22(21)28(32)31-19-8-6-18(29)7-9-19/h3-16H,1-2H3,(H,31,32) | | Definition date: | 2007-11-02 | | Last modified: | 2011-06-04 | | Identifier: | N-(4-chlorophenyl)-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide |
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 | | 91U | | Name: | N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide | | Formula: | C23 H32 Cl N3 O3 | | SMILES: | O=C(NCc1cccc(Cl)c1)C3N(C(=O)C(NC(=O)C)CC2CCCCC2)CCC3 | | InChi: | InChI=1S/C23H32ClN3O3/c1-16(28)26-20(14-17-7-3-2-4-8-17)23(30)27-12-6-11-21(27)22(29)25-15-18-9-5-10-19(24)13-18/h5,9-10,13,17,20-21H,2-4,6-8,11-12,14-15H2,1H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1 | | Definition date: | 2008-11-06 | | Last modified: | 2011-06-04 | | Identifier: | N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide |
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 | | 932 | | Name: | N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide | | Formula: | C18 H17 N5 O2 S | | SMILES: | O=C2N(c1ccccc1CC2)CC(=O)Nc4scc(c4c3ncnn3)C | | InChi: | InChI=1S/C18H17N5O2S/c1-11-9-26-18(16(11)17-19-10-20-22-17)21-14(24)8-23-13-5-3-2-4-12(13)6-7-15(23)25/h2-5,9-10H,6-8H2,1H3,(H,21,24)(H,19,20,22) | | Definition date: | 2010-12-09 | | Last modified: | 2011-06-04 | | Identifier: | N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide |
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 | | 956 | | Name: | 1-methyl-2-oxo-4-[4-(thiophen-2-ylcarbonyl)piperazin-1-yl]-1,2-dihydroquinoline-3-carbonitrile | | Formula: | C20 H18 N4 O2 S | | SMILES: | CN1C(=O)C(=C(N2CCN(CC2)C(=O)c3sccc3)c4ccccc14)C#N | | InChi: | InChI=1S/C20H18N4O2S/c1-22-16-6-3-2-5-14(16)18(15(13-21)19(22)25)23-8-10-24(11-9-23)20(26)17-7-4-12-27-17/h2-7,12H,8-11H2,1H3 | | Definition date: | 2010-01-06 | | Last modified: | 2011-06-04 | | Identifier: | 1-methyl-2-oxo-4-(4-thiophen-2-ylcarbonylpiperazin-1-yl)quinoline-3-carbonitrile |
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 | | 976 | | Name: | (2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid | | Formula: | C21 H20 Cl N O2 | | SMILES: | CCC[CH](C(O)=O)c1c(C)nc2ccc(Cl)cc2c1c3ccccc3 | | InChi: | InChI=1S/C21H20ClNO2/c1-3-7-16(21(24)25)19-13(2)23-18-11-10-15(22)12-17(18)20(19)14-8-5-4-6-9-14/h4-6,8-12,16H,3,7H2,1-2H3,(H,24,25)/t16-/m0/s1 | | Definition date: | 2010-02-19 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-2-(6-chloro-2-methyl-4-phenyl-quinolin-3-yl)pentanoic acid |
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 | | 988 | | Name: | 8-(3-nitrophenyl)-6-(pyridin-4-ylmethyl)quinoline | | Formula: | C21 H15 N3 O2 | | SMILES: | [O-][N+](=O)c1cccc(c1)c3cc(cc2cccnc23)Cc4ccncc4 | | InChi: | InChI=1S/C21H15N3O2/c25-24(26)19-5-1-3-17(14-19)20-13-16(11-15-6-9-22-10-7-15)12-18-4-2-8-23-21(18)20/h1-10,12-14H,11H2 | | Definition date: | 2009-02-16 | | Last modified: | 2011-06-04 | | Identifier: | 8-(3-nitrophenyl)-6-(pyridin-4-ylmethyl)quinoline |
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 | | 994 | | Name: | 4-(2-anilinopyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine | | Formula: | C23 H22 N6 O3 | | SMILES: | n1cnc(nc1c3cccnc3Nc2ccccc2)Nc4cc(OC)c(OC)c(OC)c4 | | InChi: | InChI=1S/C23H22N6O3/c1-30-18-12-16(13-19(31-2)20(18)32-3)28-23-26-14-25-22(29-23)17-10-7-11-24-21(17)27-15-8-5-4-6-9-15/h4-14H,1-3H3,(H,24,27)(H,25,26,28,29) | | Definition date: | 2007-07-16 | | Last modified: | 2011-06-04 | | Identifier: | 4-[2-(phenylamino)pyridin-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine |
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 | | CIQ | | Name: | 2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine | | Formula: | C30 H47 N5 O2 | | SMILES: | O(c5cc2c(nc(nc2NC1CCN(C(C)C)CC1)C3CCCCC3)cc5OCCCN4CCCC4)C | | InChi: | InChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33) | | Definition date: | 2010-06-25 | | Last modified: | 2011-06-04 | | Identifier: | 2-cyclohexyl-6-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-4-amine |
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 | | CKG | | Name: | 8-(CYCLOHEXA-2,5-DIEN-1-YLIDENEAMINO)-1-(PIPERIDIN-4-YLMETHYL)-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE | | Formula: | C22 H25 N7 O | | SMILES: | O=C(N)c4nn(c3c2nc(/N=C1C=CCC=C1)ncc2CCc34)CC5CCNCC5 | | InChi: | InChI=1S/C22H25N7O/c23-21(30)19-17-7-6-15-12-25-22(26-16-4-2-1-3-5-16)27-18(15)20(17)29(28-19)13-14-8-10-24-11-9-14/h2-5,12,14,24H,1,6-11,13H2,(H2,23,30) | | Definition date: | 2010-04-23 | | Last modified: | 2011-06-04 | | Identifier: | 8-(cyclohexa-2,5-dien-1-ylideneamino)-1-(piperidin-4-ylmethyl)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide |
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 | | CKI | | Name: | N-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-8-SULFONAMIDE | | Formula: | C11 H12 Cl N3 O2 S | | SMILES: | O=S(=O)(c1c2c(c(Cl)cc1)ccnc2)NCCN | | InChi: | InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide |
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 | | CLL | | Name: | CHOLESTERYL LINOLEATE | | Formula: | C45 H76 O2 | | SMILES: | O=C(OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C)CCCCCCCC=C/CC=C/CCCCC | | InChi: | InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (3alpha,8alpha,17alpha)-cholest-5-en-3-yl (9Z,12Z)-octadeca-9,12-dienoate |
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 | | CLY | | Name: | CLINDAMYCIN | | Formula: | C18 H33 Cl N2 O5 S | | SMILES: | ClC(C)C(NC(=O)C1N(C)CC(CCC)C1)C2OC(SC)C(O)C(O)C2O | | InChi: | InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1 | | Definition date: | 2001-09-18 | | Last modified: | 2011-06-04 | | Identifier: | methyl 7-chloro-6,7,8-trideoxy-6-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}-1-thio-L-threo-alpha-D-galacto-octopyranoside |
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 | | CMD | | Name: | 3'-DESAMINO-3'-(3-CYANO-4-MORPHOLINYL)-DOXORUBICIN | | Formula: | C32 H34 N2 O12 | | SMILES: | N#CC6N(C5C(O)C(OC(OC4c3c(O)c2C(=O)c1c(OC)cccc1C(=O)c2c(O)c3CC(O)(C(=O)CO)C4)C5)C)CCOC6 | | InChi: | InChI=1S/C32H34N2O12/c1-14-27(37)18(34-6-7-44-13-15(34)11-33)8-22(45-14)46-20-10-32(42,21(36)12-35)9-17-24(20)31(41)26-25(29(17)39)28(38)16-4-3-5-19(43-2)23(16)30(26)40/h3-5,14-15,18,20,22,27,35,37,39,41-42H,6-10,12-13H2,1-2H3/t14-,15-,18-,20-,22-,27+,32-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-[(3S)-3-cyanomorpholin-4-yl]-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside |
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 | | CMF | | Name: | 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID | | Formula: | C27 H30 N2 O4 | | SMILES: | O=C(N1CCOCC1)Cn4c2cc(C(=O)O)ccc2c(c4c3ccccc3)C5CCCCC5 | | InChi: | InChI=1S/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32) | | Definition date: | 2005-05-06 | | Last modified: | 2011-06-04 | | Identifier: | 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid |
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 | | CNI | | Name: | 7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile | | Formula: | C9 H2 N4 O4 | | SMILES: | [O-][N+](=O)C=1C(C#N)=CC2=NC(=O)C(=O)N=C2C=1 | | InChi: | InChI=1S/C9H2N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H | | Definition date: | 2007-11-08 | | Last modified: | 2011-06-04 | | Identifier: | 7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile |
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 | | CO4 | | Name: | 2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILINO)METHYL]PYRIDO[2,3-D]PYRIMIDINE | | Formula: | C19 H24 N6 O3 | | SMILES: | n1cc(c(c2c1nc(nc2N)N)C)CN(c3cc(OC)c(OC)c(OC)c3)C | | InChi: | InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24) | | Definition date: | 2003-05-21 | | Last modified: | 2011-06-04 | | Identifier: | 5-methyl-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine |
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