 | | 3OB | | Name: | 3-chloro-5-({6-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-3-(dimethylamino)-2-oxo-1,2-dihydropyridin-4-yl}oxy)benzonitrile | | Formula: | C25 H23 Cl N4 O3 | | SMILES: | O=C2C(N(C)C)=C(Oc1cc(C#N)cc(Cl)c1)C=C(N2)CC(=O)N4Cc3ccccc3CC4 | | InChi: | InChI=1S/C25H23ClN4O3/c1-29(2)24-22(33-21-10-16(14-27)9-19(26)11-21)12-20(28-25(24)32)13-23(31)30-8-7-17-5-3-4-6-18(17)15-30/h3-6,9-12H,7-8,13,15H2,1-2H3,(H,28,32) | | Definition date: | 2008-12-08 | | Last modified: | 2011-06-04 | | Identifier: | 3-chloro-5-({6-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-3-(dimethylamino)-2-oxo-1,2-dihydropyridin-4-yl}oxy)benzonitrile |
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 | | 3OY | | Name: | N-propanoyl-D-alanyl-(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide | | Formula: | C29 H34 Br N5 O7 S | | SMILES: | O=C(N5C(C(=O)NC2(C(=O)NS(=O)(=O)C1CC1)CC2C=C)CC(Oc3nccc4c3cc(Br)cc4)C5)C(NC(=O)CC)C | | InChi: | InChI=1S/C29H34BrN5O7S/c1-4-18-14-29(18,28(39)34-43(40,41)21-8-9-21)33-25(37)23-13-20(15-35(23)27(38)16(3)32-24(36)5-2)42-26-22-12-19(30)7-6-17(22)10-11-31-26/h4,6-7,10-12,16,18,20-21,23H,1,5,8-9,13-15H2,2-3H3,(H,32,36)(H,33,37)(H,34,39)/t16-,18-,20-,23+,29-/m1/s1 | | Definition date: | 2010-09-24 | | Last modified: | 2011-06-04 | | Identifier: | N-propanoyl-D-alanyl-(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide |
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 | | 3P1 | | Name: | 8-[(quinolin-2-ylmethyl)amino]adenosine | | Formula: | C20 H21 N7 O4 | | SMILES: | Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(NCc4ccc5ccccc5n4)nc12 | | InChi: | InChI=1S/C20H21N7O4/c21-17-14-18(24-9-23-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)22-7-11-6-5-10-3-1-2-4-12(10)25-11/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,22,26)(H2,21,23,24)/t13-,15-,16-,19-/m1/s1 | | Definition date: | 2010-01-25 | | Last modified: | 2011-06-04 | | Identifier: | (2R,3R,4S,5R)-2-[6-azanyl-8-(quinolin-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol |
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 | | 3PF | | Name: | 3-methyl-3,4-dihydroquinazolin-2(1H)-one | | Formula: | C9 H10 N2 O | | SMILES: | O=C2Nc1c(cccc1)CN2C | | InChi: | InChI=1S/C9H10N2O/c1-11-6-7-4-2-3-5-8(7)10-9(11)12/h2-5H,6H2,1H3,(H,10,12) | | Definition date: | 2010-10-01 | | Last modified: | 2011-06-04 | | Identifier: | 3-methyl-3,4-dihydroquinazolin-2(1H)-one |
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 | | 3PS | | Name: | 4-amino-N-(6-methoxypyridin-3-yl)-2-methylquinazoline-8-carboxamide | | Formula: | C16 H15 N5 O2 | | SMILES: | O=C(Nc1cnc(OC)cc1)c3c2nc(nc(N)c2ccc3)C | | InChi: | InChI=1S/C16H15N5O2/c1-9-19-14-11(15(17)20-9)4-3-5-12(14)16(22)21-10-6-7-13(23-2)18-8-10/h3-8H,1-2H3,(H,21,22)(H2,17,19,20) | | Definition date: | 2010-12-07 | | Last modified: | 2011-06-04 | | Identifier: | 4-amino-N-(6-methoxypyridin-3-yl)-2-methylquinazoline-8-carboxamide |
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 | | 3Q1 | | Name: | 6-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-2H-indazol-3-amine | | Formula: | C15 H17 N7 O | | SMILES: | n3c(nc(c2ccc1c(N)nnc1c2)cc3N4CCOCC4)N | | InChi: | InChI=1S/C15H17N7O/c16-14-10-2-1-9(7-12(10)20-21-14)11-8-13(19-15(17)18-11)22-3-5-23-6-4-22/h1-2,7-8H,3-6H2,(H3,16,20,21)(H2,17,18,19) | | Definition date: | 2011-01-18 | | Last modified: | 2011-06-04 | | Identifier: | 6-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-2H-indazol-3-amine |
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 | | 3Q2 | | Name: | 6-{2-amino-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl}-2H-indazol-3-amine | | Formula: | C16 H19 N7 O | | SMILES: | n3c(nc(c2ccc1c(N)nnc1c2)cc3N4C(COCC4)C)N | | InChi: | InChI=1S/C16H19N7O/c1-9-8-24-5-4-23(9)14-7-12(19-16(18)20-14)10-2-3-11-13(6-10)21-22-15(11)17/h2-3,6-7,9H,4-5,8H2,1H3,(H3,17,21,22)(H2,18,19,20)/t9-/m1/s1 | | Definition date: | 2011-01-18 | | Last modified: | 2011-06-04 | | Identifier: | 6-{2-amino-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl}-2H-indazol-3-amine |
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 | | 3Q3 | | Name: | (2S)-4-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-N-phenylmorpholine-2-carboxamide | | Formula: | C22 H22 N8 O2 | | SMILES: | O=C(Nc1ccccc1)C5OCCN(c4nc(nc(c3ccc2c(N)nnc2c3)c4)N)C5 | | InChi: | InChI=1S/C22H22N8O2/c23-20-15-7-6-13(10-17(15)28-29-20)16-11-19(27-22(24)26-16)30-8-9-32-18(12-30)21(31)25-14-4-2-1-3-5-14/h1-7,10-11,18H,8-9,12H2,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t18-/m0/s1 | | Definition date: | 2011-01-18 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-4-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-N-phenylmorpholine-2-carboxamide |
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 | | LPC | | Name: | [1-MYRISTOYL-GLYCEROL-3-YL]PHOSPHONYLCHOLINE | | Formula: | C22 H47 N O7 P | | SMILES: | O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCC | | InChi: | InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/p+1/t21-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (4R,7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphatricosan-1-aminium 4-oxide |
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 | | 3QC | | Name: | (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE | | Formula: | C20 H24 N2 O2 | | SMILES: | O=C(N(C)C)N3Cc1c(ccc(c1C)C)C(c2cccc(O)c2)C3 | | InChi: | InChI=1S/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3/t19-/m1/s1 | | Definition date: | 2006-01-23 | | Last modified: | 2011-06-04 | | Identifier: | (4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-3,4-dihydroisoquinoline-2(1H)-carboxamide |
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 | | 3RH | | Name: | (6S)-6-phenyl-5,6-dihydrobenzo[h]quinazolin-2-amine | | Formula: | C18 H15 N3 | | SMILES: | n4c3c1c(cccc1)C(c2ccccc2)Cc3cnc4N | | InChi: | InChI=1S/C18H15N3/c19-18-20-11-13-10-16(12-6-2-1-3-7-12)14-8-4-5-9-15(14)17(13)21-18/h1-9,11,16H,10H2,(H2,19,20,21)/t16-/m0/s1 | | Definition date: | 2011-04-19 | | Last modified: | 2011-06-04 | | Identifier: | (6S)-6-phenyl-5,6-dihydrobenzo[h]quinazolin-2-amine |
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 | | 3RZ | | Name: | 4-amino-2-methyl-N-(1H-pyrazol-3-yl)quinazoline-8-carboxamide | | Formula: | C13 H12 N6 O | | SMILES: | O=C(c2c1nc(nc(N)c1ccc2)C)Nc3nncc3 | | InChi: | InChI=1S/C13H12N6O/c1-7-16-11-8(12(14)17-7)3-2-4-9(11)13(20)18-10-5-6-15-19-10/h2-6H,1H3,(H2,14,16,17)(H2,15,18,19,20) | | Definition date: | 2010-12-07 | | Last modified: | 2011-06-04 | | Identifier: | 4-amino-2-methyl-N-(1H-pyrazol-3-yl)quinazoline-8-carboxamide |
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 | | LS5 | | Name: | 3-{[4-([AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE | | Formula: | C16 H15 N5 O3 S | | SMILES: | O=S(=O)(NC(=[N@H])N)c1ccc(cc1)N/C=C3/c2ccccc2NC3=O | | InChi: | InChI=1S/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,19H,(H,20,22)(H4,17,18,21)/b13-9- | | Definition date: | 2001-11-21 | | Last modified: | 2011-06-04 | | Identifier: | N-carbamimidoyl-4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide |
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 | | 3SZ | | Name: | 3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline | | Formula: | C19 H23 N3 O6 S2 | | SMILES: | O=S(=O)(c1cc(N)ccc1)N2CCCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3 | | InChi: | InChI=1S/C19H23N3O6S2/c20-15-3-1-4-16(13-15)29(23,24)21-7-2-8-22(10-9-21)30(25,26)17-5-6-18-19(14-17)28-12-11-27-18/h1,3-6,13-14H,2,7-12,20H2 | | Definition date: | 2010-04-19 | | Last modified: | 2011-06-04 | | Identifier: | 3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline |
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 | | 3TH | | Name: | 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE | | Formula: | C16 H12 Cl N3 O2 S | | SMILES: | Clc2sc1nc(cc1c2)C(=O)NC4C(=O)Nc3ccccc3C4 | | InChi: | InChI=1S/C16H12ClN3O2S/c17-13-7-9-6-12(20-16(9)23-13)15(22)19-11-5-8-3-1-2-4-10(8)18-14(11)21/h1-4,6-7,11,20H,5H2,(H,18,21)(H,19,22)/t11-/m1/s1 | | Definition date: | 2006-04-13 | | Last modified: | 2011-06-04 | | Identifier: | 2-chloro-N-[(3R)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide |
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 | | I5S | | Name: | ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE | | Formula: | C20 H22 Cl N3 O3 S | | SMILES: | Clc1ccc(cc1)COCCNCCNS(=O)(=O)c2cccc3c2ccnc3 | | InChi: | InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2 | | Definition date: | 2005-09-12 | | Last modified: | 2011-06-04 | | Identifier: | N-[2-({2-[(4-chlorobenzyl)oxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide |
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 | | I7T | | Name: | 7-IODOTETRACYCLINE | | Formula: | C21 H21 I N2 O7 | | SMILES: | O=C(N)C1=C(O)C(N(C)C)C2CC4C(=C(O)C2(O)C1=O)C(=O)c3c(O)ccc(I)c3C4 | | InChi: | InChI=1S/C21H21IN2O7/c1-24(2)15-9-6-7-5-8-10(22)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(23)30/h3-4,7,9,15,25,27-28,31H,5-6H2,1-2H3,(H2,23,30)/t7-,9-,15-,21-/m0/s1 | | Definition date: | 2010-04-05 | | Last modified: | 2011-06-04 | | Identifier: | (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-iodo-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide |
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 | | IAV | | Name: | N-[1H-INDOL-3-YL-ACETYL]VALINE ACID | | Formula: | C15 H18 N2 O3 | | SMILES: | O=C(O)C(NC(=O)Cc2c1ccccc1nc2)C(C)C | | InChi: | InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 | | Definition date: | 2001-10-22 | | Last modified: | 2011-06-04 | | Identifier: | N-(1H-indol-3-ylacetyl)-L-valine |
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 | | 41A | | Name: | 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one | | Formula: | C13 H18 N2 O2 S | | SMILES: | O=C2c1sc(nc1CC(C2)(C)C)N3CCOCC3 | | InChi: | InChI=1S/C13H18N2O2S/c1-13(2)7-9-11(10(16)8-13)18-12(14-9)15-3-5-17-6-4-15/h3-8H2,1-2H3 | | Definition date: | 2008-07-09 | | Last modified: | 2011-06-04 | | Identifier: | 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one |
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 | | IBB | | Name: | 5-(2-IMIDAZOLINYL)-2-[2-(4-HYDROXYPHENYL)-5-BENZIMIDAZOLYL]BENZIMIDAZOLE | | Formula: | C23 H20 N6 O | | SMILES: | Oc1ccc(cc1)c3nc2ccc(cc2n3)c4nc5c(n4)cc(cc5)C6NCCN6 | | InChi: | InChI=1S/C23H20N6O/c30-16-5-1-13(2-6-16)22-26-17-8-4-15(12-20(17)28-22)23-27-18-7-3-14(11-19(18)29-23)21-24-9-10-25-21/h1-8,11-12,21,24-25,30H,9-10H2,(H,26,28)(H,27,29) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 4-(6-imidazolidin-2-yl-1H,3'H-2,5'-bibenzimidazol-2'-yl)phenol |
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 | | IBF | | Name: | 1,2,3,4,5-pentafluoro-6-iodobenzene | | Formula: | C6 F5 I | | SMILES: | Fc1c(F)c(F)c(F)c(I)c1F | | InChi: | InChI=1S/C6F5I/c7-1-2(8)4(10)6(12)5(11)3(1)9 | | Definition date: | 2008-07-11 | | Last modified: | 2011-06-04 | | Identifier: | 1,2,3,4,5-pentafluoro-6-iodobenzene |
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 | | IC8 | | Name: | 2-[(6-AMINO-9H-PURIN-9-YL)METHYL]-5-METHYL-3-(2-METHYLPHENYL)QUINAZOLIN-4(3H)-ONE | | Formula: | C22 H19 N7 O | | SMILES: | O=C2N(c1ccccc1C)C(=Nc3cccc(c23)C)Cn4c5ncnc(c5nc4)N | | InChi: | InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25) | | Definition date: | 2010-01-22 | | Last modified: | 2011-06-04 | | Identifier: | 2-[(6-amino-9H-purin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one |
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 | | IDI | | Name: | 7-IODO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE | | Formula: | C9 H10 I N | | SMILES: | Ic1ccc2c(c1)CNCC2 | | InChi: | InChI=1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2 | | Definition date: | 2002-12-02 | | Last modified: | 2011-06-04 | | Identifier: | 7-iodo-1,2,3,4-tetrahydroisoquinoline |
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 | | IH6 | | Name: | (3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE | | Formula: | C17 H22 N2 O5 S2 | | SMILES: | O=S(=O)(N1C(C(=O)NO)C(SCC1)(C)C)c2ccc(OCC#CC)cc2 | | InChi: | InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 | | Definition date: | 2005-06-15 | | Last modified: | 2011-06-04 | | Identifier: | (3S)-4-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide |
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 | | IHH | | Name: | [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile | | Formula: | C22 H19 N7 | | SMILES: | N#CCc1ccc(cc1)Nc3nc2c(cccc2)c(n3)Nc4nnc(c4)C5CC5 | | InChi: | InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13,15H,7-8,11H2,(H3,24,25,26,27,28,29) | | Definition date: | 2008-12-02 | | Last modified: | 2011-06-04 | | Identifier: | [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile |
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