PC-Compounds ::= { { id { id cid 66561747 }, atoms { aid { 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 }, element { ti, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 4 }, { aid 6, value -1 }, { aid 7, value -1 } }, radical { { aid 28, type doublet }, { aid 29, type doublet }, { aid 30, type doublet }, { aid 31, type doublet }, { aid 32, type doublet }, { aid 33, type doublet }, { aid 34, type doublet }, { aid 35, type doublet }, { aid 36, type doublet }, { aid 37, type doublet } } }, bonds { aid1 { 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 }, aid2 { 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 }, order { single, single, single, single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 6741, 10, -3 }, { 119651, 10, -4 }, { 15169, 10, -4 }, { 119651, 10, -4 }, { 15169, 10, -4 }, { 7607, 10, -3 }, { 5875, 10, -3 }, { 8473, 10, -3 }, { 50089, 10, -4 }, { 110711, 10, -4 }, { 24109, 10, -4 }, { 110711, 10, -4 }, { 24109, 10, -4 }, { 128711, 10, -4 }, { 6109, 10, -4 }, { 128711, 10, -4 }, { 6109, 10, -4 }, { 102051, 10, -4 }, { 32769, 10, -4 }, { 102051, 10, -4 }, { 32769, 10, -4 }, { 93391, 10, -4 }, { 41429, 10, -4 }, { 93391, 10, -4 }, { 41429, 10, -4 }, { 8473, 10, -3 }, { 50089, 10, -4 }, { 6741, 10, -3 }, { 6741, 10, -3 }, { 5932, 10, -3 }, { 755, 10, -2 }, { 5932, 10, -3 }, { 755, 10, -2 }, { 6241, 10, -3 }, { 7241, 10, -3 }, { 6241, 10, -3 }, { 7241, 10, -3 }, { 6741, 10, -3 }, { 6741, 10, -3 }, { 130802, 10, -4 }, { 13482, 10, -3 }, { 0, 10, 0 }, { 4018, 10, -4 }, { 13482, 10, -3 }, { 130802, 10, -4 }, { 4018, 10, -4 }, { 0, 10, 0 }, { 102051, 10, -4 }, { 32769, 10, -4 }, { 102051, 10, -4 }, { 32769, 10, -4 }, { 88021, 10, -4 }, { 46798, 10, -4 }, { 53423, 10, -4 }, { 81397, 10, -4 }, { 53423, 10, -4 }, { 81397, 10, -4 }, { 58766, 10, -4 }, { 76054, 10, -4 }, { 58766, 10, -4 }, { 76054, 10, -4 }, { 7361, 10, -3 }, { 6741, 10, -3 }, { 6121, 10, -3 }, { 7361, 10, -3 }, { 6741, 10, -3 }, { 6121, 10, -3 } }, y { { 1, 10, 0 }, { 9653, 10, -4 }, { 9653, 10, -4 }, { 30347, 10, -4 }, { 30347, 10, -4 }, { 15, 10, -1 }, { 15, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 14792, 10, -4 }, { 14792, 10, -4 }, { 25208, 10, -4 }, { 25208, 10, -4 }, { 1, 10, 0 }, { 1, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 133625, 10, -4 }, { 76812, 10, -4 }, { 127747, 10, -4 }, { 127747, 10, -4 }, { 70935, 10, -4 }, { 70935, 10, -4 }, { 118237, 10, -4 }, { 118237, 10, -4 }, { 61424, 10, -4 }, { 61424, 10, -4 }, { 143625, 10, -4 }, { 86812, 10, -4 }, { 8955, 10, -4 }, { 15853, 10, -4 }, { 15853, 10, -4 }, { 8955, 10, -4 }, { 24147, 10, -4 }, { 31045, 10, -4 }, { 31045, 10, -4 }, { 24147, 10, -4 }, { 38, 10, -2 }, { 38, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 129663, 10, -4 }, { 129663, 10, -4 }, { 7285, 10, -3 }, { 7285, 10, -3 }, { 113221, 10, -4 }, { 113221, 10, -4 }, { 56408, 10, -4 }, { 56408, 10, -4 }, { 143625, 10, -4 }, { 149825, 10, -4 }, { 143625, 10, -4 }, { 86812, 10, -4 }, { 93012, 10, -4 }, { 86812, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 13, 18, 19, 20, 21, 22, 23 }, aid2 { 12, 18, 13, 19, 20, 21, 22, 23, 24, 25, 24, 25 } } } } } }, charge 2, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 232, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E0783C000000020000000000000000000001830000003468 81000000000000914000001A00000000000C04A09802320E80000400880220D208000208002420 000888010688C80D263284351A823922A4C0110AA987CAEC3CCE20000100000040004000020000 008000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "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" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UUSZCIHYFRDAPL-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "564.1263585" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H28O8Ti+2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "564.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "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]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "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]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 117, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "564.1263585" } }, count { heavy-atom 39, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 5, tautomers -1 } } }