44146375 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 80 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 -1 3 -1 2 3 4 5 6 6 6 6 7 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 17 18 18 18 19 19 19 20 20 21 21 22 22 22 22 23 23 23 23 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 29 32 32 32 33 33 33 34 34 34 35 35 35 36 36 37 37 38 39 40 40 40 41 41 41 30 31 30 31 8 10 42 43 9 11 44 45 12 46 47 13 48 49 14 50 51 15 52 53 16 54 55 17 56 57 18 58 59 19 60 61 20 62 63 21 64 65 30 66 67 31 68 69 24 70 25 71 26 28 72 73 27 29 74 75 32 76 33 77 34 78 79 35 80 81 36 82 83 37 84 85 38 86 87 39 88 89 40 90 91 41 92 93 38 94 39 95 96 97 98 99 100 101 102 103 1 1 2 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 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 2 1 2 1 1 1 1 1 1 1 1 1 20 16 70 24 32 76 1 1 21 17 71 25 33 77 1 1 36 28 94 38 32 96 1 1 37 29 95 39 33 97 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 12.9292 13.7953 12.0632 14.6613 11.1972 18.1254 7.7331 18.9914 6.8671 17.2594 8.5991 19.8574 6.001 16.3933 9.4651 20.7235 5.135 15.5273 10.3312 21.5895 4.269 22.4555 3.403 22.4555 3.403 21.5895 4.269 22.4555 3.403 14.6613 11.1972 22.4555 3.403 21.5895 4.269 23.3215 2.5369 23.3215 2.5369 20.7235 5.135 17.7269 18.5239 7.3346 8.1316 19.3899 18.5929 7.2656 6.4685 17.6579 16.8608 8.9976 8.2006 19.4589 20.256 5.6025 6.3996 15.9948 16.7919 9.0666 9.8637 21.122 20.3249 5.5335 4.7365 15.9258 15.1288 10.7297 9.9326 21.5895 4.269 23.0661 22.6676 3.1909 2.7924 22.9925 2.866 20.9789 21.3774 4.481 4.8796 21.8449 22.2435 3.615 4.0135 22.2435 21.8449 4.0135 3.615 22.2001 21.8015 4.0569 3.6584 23.8585 2 23.8585 2 21.0335 20.1865 20.4135 5.445 5.672 4.825 -2.75 -2.25 -2.25 -3.75 -3.75 -2.75 -2.75 -2.25 -2.25 -2.25 -2.25 -2.75 -2.75 -2.75 -2.75 -2.25 -2.25 -2.25 -2.25 -2.75 -2.75 1.75 1.75 -2.25 -2.25 2.25 2.25 0.75 0.75 -2.75 -2.75 -1.25 -1.25 3.25 3.25 0.25 0.25 -0.75 -0.75 3.75 3.75 -3.225 -3.225 -3.225 -3.225 -1.775 -1.775 -1.775 -1.775 -1.775 -1.775 -1.775 -1.775 -3.225 -3.225 -3.225 -3.225 -3.225 -3.225 -3.225 -3.225 -1.775 -1.775 -1.775 -1.775 -1.775 -1.775 -1.775 -1.775 -3.37 -3.37 1.6423 2.3326 2.3326 1.6423 -2.56 -2.56 2.3577 1.6674 1.6674 2.3577 0.8577 0.1674 0.1674 0.8577 -0.6674 -1.3577 -1.3577 -0.6674 3.1423 3.8326 3.8326 3.1423 0.56 0.56 -1.06 -1.06 4.2869 4.06 3.2131 3.2131 4.06 4.2869 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 261 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3800000000000000000100000000000000000000000000000000000000000000001A00000000000800808000020800000000880020D2080000000020000008080100000800001200010000000004800008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 mercuric;(9Z,12Z)-octadeca-9,12-dienoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 mercury(2+);(9Z,12Z)-octadeca-9,12-dienoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 mercury(2+);(9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 mercury(2+);(9Z,12Z)-octadeca-9,12-dienoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 mercury(2+);(9Z,12Z)-octadeca-9,12-dienoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 mercuric;(9Z,12Z)-octadeca-9,12-dienoate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C18H32O2.Hg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*7-6-,10-9-; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZIBXQMPQKFKWDT-GRVYQHKQSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 760.435454 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H62HgO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 759.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC=CCCCCCCCC(=O)[O-].CCCCCC=CCC=CCCCCCCCC(=O)[O-].[Hg+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[Hg+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 760.435454 41 0 0 0 4 4 0 0 3 1