25249 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 24 9 54 3 23 56 24 5 6 13 25 7 14 26 9 10 18 8 11 27 12 17 19 15 21 11 28 29 30 31 16 20 32 15 33 34 16 35 36 37 38 39 40 22 41 42 43 44 45 46 47 48 23 49 50 51 52 53 23 24 55 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 4 5 6 13 25 1 1 5 4 7 14 26 1 1 6 4 9 10 18 1 1 7 5 8 11 27 1 1 8 7 17 12 19 2 1 9 1 15 6 21 2 1 12 8 16 20 32 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 9.8462 2.6079 2 8.0356 7.1256 8.0436 6.2596 5.3935 9.0316 7.1415 6.2435 5.3935 9.0187 7.1256 9.6331 6.2596 4.4996 8.0513 5.3935 4.4996 8.7316 3.5935 3.5935 2.6079 8.1157 7.8584 5.5202 6.7406 7.5388 5.6343 6.0255 5.4001 9.5537 8.7633 7.7362 7.3376 10.0971 10.0907 6.6581 5.861 4.106 4.9042 7.4313 8.0561 8.6713 4.7735 5.3935 6.0135 4.9042 4.106 8.1402 8.5456 9.323 10.4102 2.4153 2.4153 -1.9961 1.7806 0.9423 -0.0645 0.4423 -1.1061 -0.0577 0.4423 -1.4159 -1.6269 -1.0992 1.4423 0.2605 1.4423 -0.573 1.9423 -0.0923 -2.1061 -0.5577 1.977 -2.3699 0.4215 1.4631 0.1041 0.7817 0.873 -0.477 -2.0998 -2.1029 -0.9837 -1.6796 2.2923 0.5738 0.8254 1.3346 2.0249 -0.9842 -0.1548 2.4173 2.4173 -0.5714 -0.5621 -2.1109 -2.7261 -2.1013 -0.5577 -1.1777 -0.5577 2.4468 2.456 -2.1839 -2.9613 -2.5559 -1.7386 -0.4852 2.3699 8 8 8 5 6 6 5 6 6 5 8 8 2 2 3 4 5 6 7 8 9 12 22 22 3 23 24 25 26 18 27 19 1 32 23 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 538 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F07B20000000000000000000000000000001E20000003060C0000000000078C18000001E00180800000F4CC19E042E8090630200A2031467400090040020800010392030441800208200D1C080C40064980008480390C0F00F8000000000000000900004800024000180000C000000 InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 LKAJKIOFIWVMDJ-IYRCEVNGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 328.251464 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C21H32N2O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 328.49158 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC12CCC3C(C1CCC2(C)O)CCC4C3(CC5=C(C4)NN=C5)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 48.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 328.251464 24 7 7 0 0 0 0 0 1 2