PC-Compounds ::= { { id { id cid 59033961 }, 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 }, element { ti, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 2 }, { aid 5, value -1 }, { aid 6, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 2, 3, 5, 6, 7, 13, 8, 8, 11, 14, 15, 16, 17, 18, 19, 9, 10, 9, 20, 21, 22, 23, 12, 24, 25, 26, 27, 28 }, order { complex, complex, complex, complex, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 2, lbottom 10, right 9, rtop 8, rbottom 20, 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, 27, 28 }, conformers { { x { { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3232, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 23291, 10, -4 }, { 2922, 10, -3 }, { 36306, 10, -4 }, { 26951, 10, -4 }, { 5135, 10, -3 }, { 42881, 10, -4 }, { 5073, 10, -3 }, { 3732, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 } }, y { { -10485, 10, -4 }, { -5485, 10, -4 }, { -5485, 10, -4 }, { 9515, 10, -4 }, { -19145, 10, -4 }, { -15485, 10, -4 }, { 4515, 10, -4 }, { 4515, 10, -4 }, { 9515, 10, -4 }, { 9515, 10, -4 }, { 19515, 10, -4 }, { 24515, 10, -4 }, { -8585, 10, -4 }, { -24515, 10, -4 }, { -23895, 10, -4 }, { -16045, 10, -4 }, { -18585, 10, -4 }, { -20855, 10, -4 }, { -11501, 10, -4 }, { 15715, 10, -4 }, { 14884, 10, -4 }, { 12615, 10, -4 }, { 4145, 10, -4 }, { 25341, 10, -4 }, { 18438, 10, -4 }, { 19145, 10, -4 }, { 27615, 10, -4 }, { 29884, 10, -4 } } } } } }, charge 0, 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 { 132, 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 5 }, { 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 1 }, { 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 '00000371E07030000000020000000000000000000000000000002000 00000000000000000000001A00000800000804A08002020800000600880020D208000000000020 000008000000400004000021000210000000000021000000000000000000000000000000000000 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 "carbanide;ethyl (Z)-3-hydroxybut-2-enoate;titanium(2+)" }, { 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 "carbanide;(Z)-3-hydroxy-2-butenoic acid ethyl ester;titanium(2+)" }, { 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 "carbanide;ethyl (Z)-3-hydroxybut-2-enoate;titanium(2+)" }, { 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 "carbanide;ethyl (Z)-3-hydroxybut-2-enoate;titanium(2+)" }, { 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 "carbanide;ethyl (Z)-3-oxidanylbut-2-enoate;titanium(2+)" }, { 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 "carbanide;(Z)-3-hydroxybut-2-enoic acid ethyl ester;titanium(2+)" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C6H10O3.2CH3.Ti/c1-3-9-6(8)4-5(2)7;;;/h4,7H,3H2,1 -2H3;2*1H3;/q;2*-1;+2/b5-4-;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JZWQAPIOCITYBU-OAWHIZORSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "208.0578850" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C8H16O3Ti" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "208.08" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[CH3-].[CH3-].CCOC(=O)C=C(C)O.[Ti+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[CH3-].[CH3-].CCOC(=O)/C=C(/C)\O.[Ti+2]" }, { 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 { 465, 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 "208.0578850" } }, count { heavy-atom 12, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers -1 } } }