66561668 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 22 8 8 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 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 4 4 -1 5 -1 26 2 27 2 28 2 29 2 30 2 31 2 32 2 33 2 34 2 35 2 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 31 31 31 32 32 33 33 34 34 35 16 24 17 25 22 23 22 23 10 12 14 11 13 15 22 36 37 23 38 39 16 40 17 41 18 42 19 43 20 21 20 44 21 45 46 47 48 49 50 51 52 53 27 28 54 29 55 30 56 30 57 58 32 33 59 34 60 35 61 35 62 63 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 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 8.8814 13.2116 5.4173 8.8814 8.0154 10.6135 8.8814 10.6135 7.1494 9.7475 7.1494 11.4795 6.2834 10.6135 8.0154 12.3455 6.2834 11.4795 8.0154 12.3455 7.1494 9.7475 8.0154 14.0776 5.4173 9.7059 8.8969 10.515 9.2059 10.2059 1.3987 0.5897 2.2077 0.8987 1.8987 9.5354 9.1369 6.9373 6.5388 11.4795 5.7464 10.0766 8.5524 11.4795 8.5524 12.8825 7.1494 14.3876 14.6145 13.7676 4.7973 5.4173 6.0373 9.7059 8.3073 11.1046 8.8415 10.5704 1.3987 0 2.7973 0.5342 2.2631 6.62 9.12 1.62 7.62 6.12 7.62 4.62 9.62 3.62 9.12 4.62 9.12 3.12 10.62 3.12 9.62 2.12 11.12 2.12 10.62 1.62 8.12 5.12 9.62 0.62 15.7804 15.1926 15.1926 14.2416 14.2416 8.9104 8.3226 8.3226 7.3716 7.3716 9.7026 9.0123 5.2026 4.5123 8.5 3.43 10.93 3.43 11.74 1.81 10.93 1 9.0831 9.93 10.1569 0.62 0 0.62 16.4004 15.3842 15.3842 13.74 13.74 9.5304 8.5142 8.5142 6.87 6.87 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 12 13 14 15 16 17 18 19 12 14 13 15 16 17 18 19 20 21 20 21 2 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 162 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000002000000000000000000000183000000306000000000000000014000001A00000000000C04809802320E80000400880220D208000208002020000888010608880C263284351A80302024C01108A80788ECBCCE00000100000000000000020000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C9H10O3.2C5H5.Ti/c2*1-12-8-4-2-3-7(5-8)6-9(10)11;2*1-2-4-5-3-1;/h2*2-5H,6H2,1H3,(H,10,11);2*1-5H;/q;;;;+4/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WMAUOCFFZKJHLN-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 508.1365293 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H28O6Ti+2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 508.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)CC(=O)[O-].COC1=CC=CC(=C1)CC(=O)[O-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+4] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)CC(=O)[O-].COC1=CC=CC(=C1)CC(=O)[O-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+4] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 508.1365293 35 0 0 0 0 0 0 0 5 -1