4011 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 7 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 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 16 21 41 4 6 7 8 5 9 10 22 5 23 24 25 26 9 12 10 13 11 27 28 14 15 16 29 30 18 31 17 32 19 34 20 33 35 36 20 37 19 38 40 39 42 43 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 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 6.6979 5.8013 6.0601 4.8235 5.6895 4.0693 7.6333 5.5425 3.5693 7.8921 6.2496 3.5624 8.3584 2.5278 8.8939 5.9908 9.3666 2.5208 2 9.6361 6.4391 6.525 4.5188 4.2806 6.2712 5.4263 4.9806 5.1869 6.8115 6.6052 3.8786 8.191 9.0475 2.224 5.4289 5.6352 9.8033 2.2129 10.2344 1.38 7.2968 5.8402 6.2786 7.0379 -2.3474 0.9987 1.9646 2.8133 3.3133 -0.0013 0.2399 0.0328 0.8647 1.2058 -0.6743 -0.9113 -0.5079 0.8808 1.4909 -1.6402 -0.2461 -0.9193 -0.0172 0.76 -3.3133 2.3749 3.3532 2.5138 3.5278 3.8746 0.2948 -0.4751 -0.9363 -0.1664 -1.4446 -1.1049 2.0916 1.4213 -1.3782 -2.1481 -0.6862 -1.4574 0.9228 -0.0148 -2.1869 -3.1528 -3.9122 -3.4738 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 9 10 12 13 14 15 17 18 9 12 10 13 14 15 18 17 19 20 20 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 339 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07A00000000000000000000000000000000000000003060C1830000000000C14000001C00100000000F00C11804320082C000008002204200000200002000000888800800880820228091108420002090000888071080C00F80000000001000008000040000200000000000000000 InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 QSLMDECMDJKHMQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 277.18305 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C20H23N Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 277.40332 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 12 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 277.18305 21 0 0 0 0 0 0 0 1 1