5356854 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 57 58 59 60 61 62 63 64 65 66 67 68 69 8 8 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 22 22 23 24 24 25 25 26 26 27 28 28 29 29 30 21 22 21 23 30 5 8 31 32 9 33 34 7 10 35 36 11 37 38 12 39 40 13 41 42 14 43 44 15 45 46 16 47 48 17 49 50 18 51 52 19 53 54 20 55 56 18 57 58 21 59 60 61 62 63 23 25 24 26 28 27 64 27 65 66 29 67 30 68 69 1 1 2 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 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 17 13 57 18 14 58 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 57 58 59 60 61 62 63 64 65 66 67 68 69 6.8671 5.135 8.627 4.269 4.269 4.269 4.269 5.135 3.403 3.403 5.135 5.135 3.403 3.403 5.135 6.001 2.5369 2.5369 6.001 6.001 6.001 6.8671 7.7331 7.7331 6.001 6.8671 6.001 8.627 9.5331 9.5331 3.6584 4.0569 4.8796 4.481 4.481 4.8796 4.0569 3.6584 5.7456 5.3471 2.7924 3.1909 3.1909 2.7924 5.3471 5.7456 4.5244 4.923 4.0135 3.615 3.615 4.0135 4.923 4.5244 6.6116 6.2131 2 2 6.2131 6.6116 5.381 6.001 6.621 5.4641 6.8671 5.4641 8.6199 10.0688 10.0688 5.2327 5.2327 6.198 -5.2673 -4.2673 0.7327 1.7327 -5.7673 -3.7673 0.2327 2.2327 -6.7673 -2.7673 -0.7673 3.2327 -7.2673 -2.2673 -1.2673 3.7327 -8.2673 4.7327 6.2327 6.7327 7.7327 6.7327 8.2327 7.7327 8.2673 7.7535 6.7118 -5.1597 -5.8499 -4.375 -3.6847 0.1501 0.8403 2.3153 1.625 -5.875 -5.1847 -3.6597 -4.3499 0.8153 0.125 1.6501 2.3403 -6.6597 -7.3499 -2.875 -2.1847 -1.3499 -0.6597 3.8153 3.125 -7.375 -6.6847 -2.5773 -0.9573 3.1501 3.8403 -8.2673 -8.8873 -8.2673 6.4227 8.8527 8.0427 8.8873 8.0656 6.3998 8 8 8 8 8 8 8 8 8 8 8 3 3 22 22 23 24 24 25 26 28 29 23 30 23 25 24 26 28 27 27 29 30 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 462 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F07A30000000000000000000000000000000000000003C4000000000000000B1F000001E00000000000C0CC19E043ECEF2081400A80334F74C0482882031622008D8213F6C980E26F2C4B19B873A28E4C011D8E80798C8B08E00000100000210000000020000042000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 8-quinolyl (Z)-octadec-9-enoate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (Z)-9-octadecenoic acid 8-quinolinyl ester IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 quinolin-8-yl (Z)-octadec-9-enoate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 quinolin-8-yl (Z)-octadec-9-enoate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (Z)-octadec-9-enoic acid 8-quinolyl ester InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C27H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-26(29)30-25-21-17-19-24-20-18-23-28-27(24)25/h9-10,17-21,23H,2-8,11-16,22H2,1H3/b10-9- InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 CQFFZLBWDOCJAL-KTKRTIGZSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 9.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 409.298079 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C27H39NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 409.60406 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCCCCCCCC=CCCCCCCCC(=O)OC1=CC=CC2=C1N=CC=C2 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CCCCCCCC/C=C\CCCCCCCC(=O)OC1=CC=CC2=C1N=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 39.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 409.298079 30 0 0 0 1 1 0 0 1 1