66561747 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 22 8 8 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 4 6 -1 7 -1 28 2 29 2 30 2 31 2 32 2 33 2 34 2 35 2 36 2 37 2 2 2 3 3 4 4 5 5 6 7 8 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 28 28 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 36 36 37 38 38 38 39 39 39 10 14 11 15 12 16 13 17 26 27 26 27 12 18 13 19 20 21 16 40 41 17 42 43 44 45 46 47 22 48 23 49 24 50 25 51 24 26 25 27 52 53 30 31 38 32 33 39 34 54 35 55 36 56 37 57 35 58 59 37 60 61 62 63 64 65 66 67 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 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 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 6.741 11.9651 1.5169 11.9651 1.5169 7.607 5.875 8.473 5.0089 11.0711 2.4109 11.0711 2.4109 12.8711 0.6109 12.8711 0.6109 10.2051 3.2769 10.2051 3.2769 9.3391 4.1429 9.3391 4.1429 8.473 5.0089 6.741 6.741 5.932 7.55 5.932 7.55 6.241 7.241 6.241 7.241 6.741 6.741 13.0802 13.482 0 0.4018 13.482 13.0802 0.4018 0 10.2051 3.2769 10.2051 3.2769 8.8021 4.6798 5.3423 8.1397 5.3423 8.1397 5.8766 7.6054 5.8766 7.6054 7.361 6.741 6.121 7.361 6.741 6.121 1 0.9653 0.9653 3.0347 3.0347 1.5 1.5 0 0 1.5 1.5 2.5 2.5 1.4792 1.4792 2.5208 2.5208 1 1 3 3 1.5 1.5 2.5 2.5 1 1 13.3625 7.6812 12.7747 12.7747 7.0935 7.0935 11.8237 11.8237 6.1424 6.1424 14.3625 8.6812 0.8955 1.5853 1.5853 0.8955 2.4147 3.1045 3.1045 2.4147 0.38 0.38 3.62 3.62 2.81 2.81 12.9663 12.9663 7.285 7.285 11.3221 11.3221 5.6408 5.6408 14.3625 14.9825 14.3625 8.6812 9.3012 8.6812 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 13 18 19 20 21 22 23 12 18 13 19 20 21 22 23 24 25 24 25 2 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 232 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371E0783C00000002000000000000000000000183000000346881000000000000914000001A00000000000C04A09802320E80000400880220D208000208002420000888010688C80D263284351A823922A4C0110AA987CAEC3CCE20000100000040004000020000008000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C9H8O4.2C6H7.Ti/c2*10-9(11)6-1-2-7-8(5-6)13-4-3-12-7;2*1-6-4-2-3-5-6;/h2*1-2,5H,3-4H2,(H,10,11);2*2-5H,1H3;/q;;;;+4/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UUSZCIHYFRDAPL-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.1263585 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H28O8Ti+2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.4 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.C1COC2=C(O1)C=CC(=C2)C(=O)[O-].C1COC2=C(O1)C=CC(=C2)C(=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.C1COC2=C(O1)C=CC(=C2)C(=O)[O-].C1COC2=C(O1)C=CC(=C2)C(=O)[O-].[Ti+4] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.1263585 39 0 0 0 0 0 0 0 5 -1