PC-Compounds ::= { { id { id cid 58999447 }, 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 }, element { ti, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 15, 16, 17, 17, 18 }, aid2 { 2, 3, 4, 5, 6, 11, 19, 12, 20, 13, 21, 14, 22, 11, 12, 13, 14, 15, 16, 17, 18, 16, 23, 24, 18, 25, 26 }, order { complex, complex, complex, complex, double, single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 15, ltop 11, lbottom 23, right 16, rtop 12, rbottom 24, parity same, type planar }, planar { left 17, ltop 13, lbottom 25, right 18, rtop 14, rbottom 26, parity same, 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 }, conformers { { x { { 40984, 10, -4 }, { 31974, 10, -4 }, { 49994, 10, -4 }, { 49994, 10, -4 }, { 31974, 10, -4 }, { 40984, 10, -4 }, { 2, 10, 0 }, { 61968, 10, -4 }, { 61968, 10, -4 }, { 2, 10, 0 }, { 29749, 10, -4 }, { 52219, 10, -4 }, { 52219, 10, -4 }, { 29749, 10, -4 }, { 35984, 10, -4 }, { 45984, 10, -4 }, { 45984, 10, -4 }, { 35984, 10, -4 }, { 25776, 10, -4 }, { 56192, 10, -4 }, { 56192, 10, -4 }, { 25776, 10, -4 }, { 33294, 10, -4 }, { 48674, 10, -4 }, { 48674, 10, -4 }, { 33294, 10, -4 } }, y { { 0, 10, 0 }, { 4339, 10, -4 }, { 4339, 10, -4 }, { -4339, 10, -4 }, { -4339, 10, -4 }, { -1, 10, 0 }, { 16313, 10, -4 }, { 16313, 10, -4 }, { -16313, 10, -4 }, { -16313, 10, -4 }, { 14088, 10, -4 }, { 14088, 10, -4 }, { -14088, 10, -4 }, { -14088, 10, -4 }, { 21906, 10, -4 }, { 21906, 10, -4 }, { -21906, 10, -4 }, { -21906, 10, -4 }, { 4494, 10, -4 }, { 4493, 10, -4 }, { -4493, 10, -4 }, { -4493, 10, -4 }, { 27492, 10, -4 }, { 27492, 10, -4 }, { -27492, 10, -4 }, { -27492, 10, -4 } } } } } }, charge 0, 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 { 292, 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 9 }, { 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 4 }, { 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 0 }, { 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 '00000371C0703C000000020000000000000000000000000000000000 00000408000000000000001A00000800000800808000000800000200880020D208000000000000 000808000000400004000000000010000000000011800000000000000000000000000000000000 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 "maleic acid;oxotitanium" }, { 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 "(Z)-2-butenedioic acid;oxotitanium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-but-2-enedioic acid;oxotitanium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-but-2-enedioic acid;oxotitanium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-but-2-enedioic acid;oxidanylidenetitanium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ketotitanium;maleic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/2C4H4O4.O.Ti/c2*5-3(6)1-2-4(7)8;;/h2*1-2H,(H,5,6) (H,7,8);;/b2*2-1-;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GLGVBCFZXMKPLP-SUXDNRKISA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "295.9647725" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H8O9Ti" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "296.01" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.O=[Ti]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O.O=[Ti]" }, { 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 { 166, 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 "295.9647725" } }, count { heavy-atom 18, 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 } } }