66561743 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 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 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 4 4 -1 5 -1 22 2 23 2 24 2 25 2 26 2 27 2 30 2 31 2 32 2 33 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 22 22 22 23 23 23 24 24 25 25 26 26 27 27 30 30 31 32 32 33 34 34 34 35 35 35 36 36 36 37 37 37 16 36 17 37 28 29 28 29 10 12 14 11 13 15 28 38 39 29 40 41 16 42 17 43 18 44 19 45 20 21 20 46 21 47 48 49 24 25 34 26 27 35 30 50 31 51 32 52 33 53 31 54 55 33 56 57 58 59 60 61 62 63 64 65 66 67 68 69 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 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 64 65 66 67 68 69 8.8814 5.4173 13.2116 8.0154 8.8814 8.8814 10.6135 7.1494 10.6135 7.1494 9.7475 6.2834 11.4795 8.0154 10.6135 6.2834 12.3455 8.0154 11.4795 7.1494 12.3455 1.3987 9.7059 0.5897 2.2077 8.8969 10.515 8.0154 9.7475 0.8987 1.8987 9.2059 10.2059 1.3987 9.7059 5.4173 14.0776 6.9373 6.5388 9.5354 9.1369 5.7464 11.4795 8.5524 10.0766 8.5524 11.4795 7.1494 12.8825 0 2.7973 8.3073 11.1046 0.5342 2.2631 8.8415 10.5704 2.0187 1.3987 0.7787 10.3259 9.7059 9.0859 4.7973 5.4173 6.0373 14.3876 14.6145 13.7676 6.62 1.62 9.12 6.12 7.62 4.62 7.62 3.62 9.62 4.62 9.12 3.12 9.12 3.12 10.62 2.12 9.62 2.12 11.12 1.62 10.62 8.9104 15.7804 8.3226 8.3226 15.1926 15.1926 5.12 8.12 7.3716 7.3716 14.2416 14.2416 9.9104 16.7804 0.62 9.62 5.2026 4.5123 9.7026 9.0123 3.43 8.5 3.43 10.93 1.81 11.74 1 10.93 8.5142 8.5142 15.3842 15.3842 6.87 6.87 13.74 13.74 9.9104 10.5304 9.9104 16.7804 17.4004 16.7804 0.62 0 0.62 9.0831 9.93 10.1569 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 2021.05.07 184 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 00000371F0783800000002000000000000000000000183000000306000000000000000014000001A00000000000C04809802320E80000400880220D208000208002020000888010608880C263284351A80302024C01108A80788ECBCCE00000100000000000000020000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C9H10O3.2C6H7.Ti/c2*1-12-8-4-2-3-7(5-8)6-9(10)11;2*1-6-4-2-3-5-6;/h2*2-5H,6H2,1H3,(H,10,11);2*2-5H,1H3;/q;;;;+4/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HRWYLHSMBGHGJP-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.1678294 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H32O6Ti+2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C]1[CH][CH][CH][CH]1.C[C]1[CH][CH][CH][CH]1.COC1=CC=CC(=C1)CC(=O)[O-].COC1=CC=CC(=C1)CC(=O)[O-].[Ti+4] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C]1[CH][CH][CH][CH]1.C[C]1[CH][CH][CH][CH]1.COC1=CC=CC(=C1)CC(=O)[O-].COC1=CC=CC(=C1)CC(=O)[O-].[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 2021.05.07 536.1678294 37 0 0 0 0 0 0 0 5 -1