PC-Compounds ::= { { id { id cid 66561817 }, 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, 68, 69, 70, 71, 72, 73, 74, 75 }, element { ti, o, o, o, o, o, o, n, n, 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, 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, h, h, h, h, h, h }, charge { { aid 1, value 4 }, { aid 4, value -1 }, { aid 5, value -1 } }, radical { { aid 32, type doublet }, { aid 33, type doublet }, { aid 34, type doublet }, { aid 35, type doublet }, { aid 36, type doublet }, { aid 37, type doublet }, { aid 38, type doublet }, { aid 39, type doublet }, { aid 40, type doublet }, { aid 41, type doublet } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 14, 15, 16, 17, 30, 31, 30, 31, 10, 11, 18, 12, 13, 19, 14, 42, 43, 15, 44, 45, 16, 46, 47, 17, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 20, 22, 21, 23, 24, 58, 25, 59, 26, 60, 27, 61, 28, 62, 29, 63, 28, 64, 29, 65, 30, 31, 33, 34, 66, 35, 67, 36, 68, 36, 69, 70, 38, 39, 71, 40, 72, 41, 73, 41, 74, 75 }, order { single, single, single, single, single, single, double, 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, double, single, double, 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 } }, 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, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 66728, 10, -4 }, { 75388, 10, -4 }, { 6106, 10, -4 }, { 66728, 10, -4 }, { 58067, 10, -4 }, { 84048, 10, -4 }, { 66728, 10, -4 }, { 75388, 10, -4 }, { 23426, 10, -4 }, { 66728, 10, -4 }, { 84048, 10, -4 }, { 23426, 10, -4 }, { 14766, 10, -4 }, { 66728, 10, -4 }, { 84048, 10, -4 }, { 14766, 10, -4 }, { 6106, 10, -4 }, { 75388, 10, -4 }, { 32087, 10, -4 }, { 66728, 10, -4 }, { 40747, 10, -4 }, { 84048, 10, -4 }, { 32087, 10, -4 }, { 66728, 10, -4 }, { 49407, 10, -4 }, { 84048, 10, -4 }, { 40747, 10, -4 }, { 75388, 10, -4 }, { 49407, 10, -4 }, { 75388, 10, -4 }, { 58067, 10, -4 }, { 119141, 10, -4 }, { 129141, 10, -4 }, { 11605, 10, -3 }, { 132231, 10, -4 }, { 124141, 10, -4 }, { 132231, 10, -4 }, { 124141, 10, -4 }, { 129141, 10, -4 }, { 11605, 10, -3 }, { 119141, 10, -4 }, { 60622, 10, -4 }, { 64607, 10, -4 }, { 86169, 10, -4 }, { 90154, 10, -4 }, { 25547, 10, -4 }, { 29532, 10, -4 }, { 18751, 10, -4 }, { 10781, 10, -4 }, { 64607, 10, -4 }, { 60622, 10, -4 }, { 90154, 10, -4 }, { 86169, 10, -4 }, { 10781, 10, -4 }, { 18751, 10, -4 }, { 3985, 10, -4 }, { 0, 10, 0 }, { 61358, 10, -4 }, { 40747, 10, -4 }, { 89417, 10, -4 }, { 26717, 10, -4 }, { 61358, 10, -4 }, { 54776, 10, -4 }, { 89417, 10, -4 }, { 40747, 10, -4 }, { 115496, 10, -4 }, { 132785, 10, -4 }, { 110154, 10, -4 }, { 138127, 10, -4 }, { 124141, 10, -4 }, { 138127, 10, -4 }, { 124141, 10, -4 }, { 132785, 10, -4 }, { 110154, 10, -4 }, { 115496, 10, -4 } }, y { { 5475, 10, -3 }, { 129749, 10, -4 }, { 9749, 10, -4 }, { 6475, 10, -3 }, { 4975, 10, -3 }, { 6475, 10, -3 }, { 3475, 10, -3 }, { 109749, 10, -4 }, { 1975, 10, -3 }, { 114749, 10, -4 }, { 114749, 10, -4 }, { 9749, 10, -4 }, { 2475, 10, -3 }, { 124749, 10, -4 }, { 124749, 10, -4 }, { 4749, 10, -4 }, { 1975, 10, -3 }, { 9975, 10, -3 }, { 2475, 10, -3 }, { 9475, 10, -3 }, { 1975, 10, -3 }, { 9475, 10, -3 }, { 3475, 10, -3 }, { 8475, 10, -3 }, { 2475, 10, -3 }, { 8475, 10, -3 }, { 3975, 10, -3 }, { 7975, 10, -3 }, { 3475, 10, -3 }, { 6975, 10, -3 }, { 3975, 10, -3 }, { 80304, 10, -4 }, { 80304, 10, -4 }, { 89814, 10, -4 }, { 89814, 10, -4 }, { 95692, 10, -4 }, { 4321, 10, -3 }, { 49088, 10, -4 }, { 33699, 10, -4 }, { 4321, 10, -3 }, { 33699, 10, -4 }, { 115826, 10, -4 }, { 108923, 10, -4 }, { 108923, 10, -4 }, { 115826, 10, -4 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { 29499, 10, -4 }, { 29499, 10, -4 }, { 130576, 10, -4 }, { 123673, 10, -4 }, { 123673, 10, -4 }, { 130576, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 25576, 10, -4 }, { 18673, 10, -4 }, { 9785, 10, -3 }, { 1355, 10, -3 }, { 9785, 10, -3 }, { 3785, 10, -3 }, { 81649, 10, -4 }, { 2165, 10, -3 }, { 81649, 10, -4 }, { 4595, 10, -3 }, { 75288, 10, -4 }, { 75288, 10, -4 }, { 9173, 10, -3 }, { 9173, 10, -3 }, { 101892, 10, -4 }, { 45126, 10, -4 }, { 55288, 10, -4 }, { 28684, 10, -4 }, { 45126, 10, -4 }, { 28684, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, aid2 { 20, 22, 21, 23, 24, 25, 26, 27, 28, 29, 28, 29 } } } } } }, 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 { 224, 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 2 }, { 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 '00000371F07F38000000020000000000000000000001830000003C78 81000000000000014000001E00000000000C08E1980630C883000400880224D248008200002502 00088801086CC80A2632C0959187310864C001D8C98798D9239E08000000000000001000000000 000000000000000000'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/2C11H13NO3.2C5H5.Ti/c2*13-11(14)9-1-3-10(4-2-9)12 -5-7-15-8-6-12;2*1-2-4-5-3-1;/h2*1-4H,5-8H2,(H,13,14);2*1-5H;/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 "UVXBYZWZTIFNQY-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 "590.1896275" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H34N2O6Ti+2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "590.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCCN1C2=CC=C(C=C2)C(=O)[O-].C1COCCN1C2=CC=C(C=C2)C(=O)[ O-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[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 "C1COCCN1C2=CC=C(C=C2)C(=O)[O-].C1COCCN1C2=CC=C(C=C2)C(=O)[ O-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[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 { 105, 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 "590.1896275" } }, count { heavy-atom 41, 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 } } }