66561815 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 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 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 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 22 22 22 23 23 24 24 25 25 26 27 27 27 28 28 29 29 30 30 31 8 12 9 13 20 21 20 21 10 16 11 17 14 20 15 21 14 18 15 19 32 33 34 35 36 37 38 39 40 41 42 43 44 45 23 24 46 25 47 26 48 26 49 50 28 29 51 30 52 31 53 31 54 55 1 1 1 1 1 1 2 2 2 1 2 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 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 3.7879 5.1539 0.4731 3.7879 2.9218 5.5199 3.7879 5.4629 1.1423 4.6539 2.0558 4.1539 0.9731 3.8449 1.9513 6.414 0.9344 3.5661 0.5664 4.6539 2.9218 10.4023 9.5933 11.2113 9.9023 10.9023 10.4023 9.5933 11.2113 9.9023 10.9023 3.2552 2.412 6.6056 7.0036 6.2224 0.3279 0.8054 1.5408 3.0645 3.2017 4.0677 1.1328 0.3142 0 10.4023 9.0036 11.801 9.5379 11.2667 10.4023 9.0036 11.801 9.5379 11.2667 5.3494 1.3106 7.6859 4.3494 5.8494 4.3494 7.3494 2.2617 6.9427 2.8494 7.3494 1.3106 8.5519 2.2617 8.344 2.5707 5.9646 0.5016 9.4654 3.8494 6.8494 3.3959 2.8081 2.8081 1.8571 1.8571 8.0564 7.4686 7.4686 6.5175 6.5175 2.4532 8.7588 1.981 2.7623 3.1603 6.0935 5.3581 5.8357 0.866 0 0.1372 9.7176 10.0318 9.2132 4.0159 2.9997 2.9997 1.3555 1.3555 8.6764 7.6602 7.6602 6.0159 6.0159 8 8 8 8 8 8 8 8 8 8 2 2 3 3 8 9 10 11 12 13 8 12 9 13 10 11 14 15 14 15 2 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 150 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07838000000020000000000000000000001A344080000000000000000000001E000001A00000000000C04809800320C800004408802A0D208000208002420000088010608C80C27368C351A821960A5E01108A987CB00000E00000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C7H8O3.2C5H5.Ti/c2*1-4-3-6(7(8)9)5(2)10-4;2*1-2-4-5-3-1;/h2*3H,1-2H3,(H,8,9);2*1-5H;/q;;;;+4/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GJTFVELKLQIQPO-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.1052292 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H24O6Ti+2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(O1)C)C(=O)[O-].CC1=CC(=C(O1)C)C(=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 CC1=CC(=C(O1)C)C(=O)[O-].CC1=CC(=C(O1)C)C(=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 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.1052292 31 0 0 0 0 0 0 0 5 -1