PC-Compounds ::= { { id { id cid 59975178 }, 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 }, element { ti, p, p, o, o, o, o, o, o, o, o, 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 }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 9, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21 }, aid2 { 4, 5, 6, 6, 8, 9, 10, 7, 8, 11, 18, 40, 19, 41, 45, 20, 46, 13, 14, 22, 23, 15, 24, 25, 16, 26, 27, 17, 28, 29, 20, 30, 31, 21, 32, 33, 19, 34, 35, 36, 37, 38, 39, 42, 43, 44 }, order { complex, complex, complex, single, single, single, double, single, 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, 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 }, conformers { { x { { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 88712, 10, -4 }, { 72532, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 76962, 10, -4 }, { 66962, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 85622, 10, -4 }, { 75622, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 91686, 10, -4 }, { 84974, 10, -4 }, { 7627, 10, -3 }, { 69557, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 94608, 10, -4 }, { 66635, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 85991, 10, -4 }, { 83162, 10, -4 } }, y { { 39806, 10, -4 }, { 24806, 10, -4 }, { 9806, 10, -4 }, { 45684, 10, -4 }, { 45684, 10, -4 }, { 29806, 10, -4 }, { 4806, 10, -4 }, { 19806, 10, -4 }, { 16146, 10, -4 }, { 33466, 10, -4 }, { 4806, 10, -4 }, { -25194, 10, -4 }, { -35194, 10, -4 }, { -20194, 10, -4 }, { -40194, 10, -4 }, { -10194, 10, -4 }, { -50194, 10, -4 }, { 55194, 10, -4 }, { 55194, 10, -4 }, { -5194, 10, -4 }, { -55194, 10, -4 }, { -19368, 10, -4 }, { -26271, 10, -4 }, { -4102, 10, -3 }, { -34118, 10, -4 }, { -2602, 10, -3 }, { -19118, 10, -4 }, { -34368, 10, -4 }, { -41271, 10, -4 }, { -4368, 10, -4 }, { -11271, 10, -4 }, { -5602, 10, -3 }, { -49118, 10, -4 }, { 56483, 10, -4 }, { 6136, 10, -3 }, { 6136, 10, -3 }, { 56483, 10, -4 }, { -1102, 10, -3 }, { -4118, 10, -4 }, { 43768, 10, -4 }, { 43768, 10, -4 }, { -49825, 10, -4 }, { -58294, 10, -4 }, { -60564, 10, -4 }, { 26706, 10, -4 }, { 16146, 10, -4 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 278, 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 4 }, { 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 10 }, { 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 '00000371E0703C030000020000000000000000000001200000000000 00000000000000000000001A00000820000800A080020200000003100040000000800000000000 0000000000000001100200000000000004000001000180C0A00000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethylene glycol;octoxy-oxo-phosphonooxy-phosphonium;titanium" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethane-1,2-diol;octoxy-oxo-phosphonooxyphosphonium;titanium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethane-1,2-diol;octoxy-oxo-phosphonooxyphosphanium;titanium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethane-1,2-diol;octoxy-oxo-phosphonooxyphosphanium;titanium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethane-1,2-diol;octoxy-oxidanylidene-phosphonooxy-phosphan ium;titanium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethylene glycol;keto-octoxy-phosphonooxy-phosphonium;titanium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C8H18O6P2.C2H6O2.Ti/c1-2-3-4-5-6-7-8-13-15(9)14-1 6(10,11)12;3-1-2-4;/h2-8H2,1H3,(H-,10,11,12);3-4H,1-2H2;/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LWOKXRYVRUVCBO-UHFFFAOYSA-O" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.0504074" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H25O8P2Ti+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.12" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCO[P+](=O)OP(=O)(O)O.C(CO)O.[Ti]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCO[P+](=O)OP(=O)(O)O.C(CO)O.[Ti]" }, { 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 { 134, 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 "383.0504074" } }, count { heavy-atom 21, 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 3, tautomers -1 } } }