66561745 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 28 2 29 2 30 2 31 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 16 17 17 18 19 20 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 32 32 32 33 33 33 36 36 36 37 37 37 16 36 17 37 34 35 34 35 10 12 14 11 13 15 34 38 39 35 40 41 18 42 19 43 20 44 21 45 18 20 19 21 46 47 48 49 24 25 32 26 27 33 28 50 29 51 30 52 31 53 29 54 55 31 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 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 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 3.135 1.403 7.4651 2.269 3.135 3.135 4.8671 1.403 4.8671 1.403 4.001 2.269 5.7331 0.5369 4.8671 1.403 6.5991 2.269 6.5991 0.5369 5.7331 11.4838 11.4838 10.6748 12.2928 10.6748 12.2928 10.9838 11.9838 10.9838 11.9838 11.4838 11.4838 2.269 4.001 0.5369 7.4651 1.1909 0.7924 3.789 3.3905 2.8059 5.7331 0 4.3301 2.8059 7.136 0 5.7331 10.0851 12.8825 10.0851 12.8825 10.6194 12.3482 10.6194 12.3482 12.1038 11.4838 10.8638 12.1038 11.4838 10.8638 0.2269 0 0.8469 8.0851 7.4651 6.8451 7.0369 1.0369 11.5369 6.5369 8.0369 5.0369 8.0369 4.0369 10.0369 5.0369 9.5369 3.5369 9.5369 3.5369 11.0369 2.0369 11.0369 2.5369 10.0369 2.5369 11.5369 3.9585 9.6189 3.3707 3.3707 9.0311 9.0311 2.4196 2.4196 8.0801 8.0801 4.9585 10.6189 5.5369 8.5369 0.5369 12.5369 5.6195 4.9293 10.1195 9.4293 3.8469 8.9169 3.8469 11.3469 2.2269 9.7269 2.2269 12.1569 3.5623 3.5623 9.2227 9.2227 1.918 1.918 7.5785 7.5785 4.9585 5.5785 4.9585 10.6189 11.2389 10.6189 1.0739 0.2269 0 12.5369 13.1569 12.5369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 12 13 14 15 16 16 17 17 12 14 13 15 18 19 20 21 18 20 19 21 2 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 176 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 00000371F0783800000002000000000000000000000183000000306000000000000000014000001A00000000000C04809802320E80000400880220D208000208002020000888010608880C263284351A80302024C01108A80788C8A08E20000000000000004000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C9H10O3.2C6H7.Ti/c2*1-12-8-4-2-7(3-5-8)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 SEBAETZDLFLGGN-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=C(C=C1)CC(=O)[O-].COC1=CC=C(C=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=C(C=C1)CC(=O)[O-].COC1=CC=C(C=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