PC-Compounds ::= { { id { id cid 54728444 }, 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 }, element { ti, cl, cl, o, o, o, o, o, o, 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 }, charge { { aid 8, value -1 }, { aid 9, value -1 } } }, bonds { aid1 { 1, 1, 4, 4, 5, 5, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 2, 3, 10, 14, 11, 15, 14, 15, 18, 19, 12, 22, 23, 13, 24, 25, 26, 27, 28, 29, 30, 31, 16, 17, 18, 32, 19, 33, 20, 21, 34, 35, 36, 37, 38, 39 }, 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, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 14, lbottom 32, right 18, rtop 20, rbottom 8, parity opposite, type planar }, planar { left 17, ltop 15, lbottom 33, right 19, rtop 21, rbottom 9, parity opposite, type planar } }, 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 }, conformers { { x { { 866, 10, -3 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 4579, 10, -3 }, { 3732, 10, -3 }, { 3959, 10, -3 }, { 4579, 10, -3 }, { 3732, 10, -3 }, { 3959, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 79791, 10, -4 }, { 85991, 10, -4 }, { 92191, 10, -4 }, { 79791, 10, -4 }, { 85991, 10, -4 }, { 92191, 10, -4 } }, y { { 349, 10, -2 }, { 399, 10, -2 }, { 399, 10, -2 }, { 212, 10, -2 }, { 686, 10, -2 }, { 62, 10, -2 }, { 536, 10, -2 }, { 212, 10, -2 }, { 686, 10, -2 }, { 162, 10, -2 }, { 636, 10, -2 }, { 212, 10, -2 }, { 686, 10, -2 }, { 162, 10, -2 }, { 636, 10, -2 }, { 212, 10, -2 }, { 686, 10, -2 }, { 162, 10, -2 }, { 636, 10, -2 }, { 62, 10, -2 }, { 536, 10, -2 }, { 1145, 10, -3 }, { 1145, 10, -3 }, { 5885, 10, -3 }, { 5885, 10, -3 }, { 26569, 10, -4 }, { 243, 10, -2 }, { 15831, 10, -4 }, { 73969, 10, -4 }, { 717, 10, -2 }, { 63231, 10, -4 }, { 274, 10, -2 }, { 748, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 536, 10, -2 }, { 474, 10, -2 }, { 536, 10, -2 } } } } } }, charge -2, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 129, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07038000600020000000000000000000000000000000000 00000000000000000000001A00000000000804A08002020800000400880020D208000000000020 000008000000400004000021000210000000000021000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dichlorotitanium;(E)-4-ethoxy-4-oxo-but-2-en-2-olate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dichlorotitanium;(E)-4-ethoxy-4-oxo-2-buten-2-olate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dichlorotitanium;(E)-4-ethoxy-4-oxobut-2-en-2-olate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dichlorotitanium;(E)-4-ethoxy-4-oxobut-2-en-2-olate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "bis(chloranyl)titanium;(E)-4-ethoxy-4-oxidanylidene-but-2- en-2-olate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dichlorotitanium;(E)-4-ethoxy-4-keto-but-2-en-2-olate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/2C6H10O3.2ClH.Ti/c2*1-3-9-6(8)4-5(2)7;;;/h2*4,7H, 3H2,1-2H3;2*1H;/q;;;;+2/p-4/b2*5-4+;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SUTQPEDNZCJJRW-NZTFDADUSA-J" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "375.995984" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H18Cl2O6Ti-2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "377.04" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C=C(C)[O-].CCOC(=O)C=C(C)[O-].Cl[Ti]Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)/C=C(/[O-])\C.CCOC(=O)/C=C(/[O-])\C.Cl[Ti]Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 987, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "375.995984" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }