PC-Compounds ::= { { id { id cid 59037776 }, 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 }, element { ti, o, o, o, o, o, o, 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 }, charge { { aid 1, value 2 }, { aid 4, value 1 }, { aid 5, value 1 }, { aid 8, value -1 }, { aid 9, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 2, 3, 4, 5, 8, 9, 10, 28, 11, 29, 12, 30, 13, 31, 12, 18, 13, 19, 22, 23, 24, 25, 26, 27, 14, 16, 15, 17, 14, 15, 32, 33, 34, 35, 36, 37, 38, 39, 20, 40, 41, 21, 42, 43, 44, 45, 46, 47, 48, 49 }, order { complex, complex, complex, complex, complex, complex, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, 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 } }, stereo { planar { left 10, ltop 2, lbottom 16, right 14, rtop 12, rbottom 32, parity same, type planar }, planar { left 11, ltop 3, lbottom 17, right 15, rtop 13, rbottom 33, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 49401, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 42882, 10, -4 }, { 39782, 10, -4 }, { 52088, 10, -4 }, { 50478, 10, -4 }, { 49401, 10, -4 }, { 44652, 10, -4 }, { 60841, 10, -4 }, { 3112, 10, -3 }, { 3112, 10, -3 }, { 60841, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 } }, y { { 0, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 2, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -9397, 10, -4 }, { 15, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { 2, 10, 0 }, { -2, 10, 0 }, { 2, 10, 0 }, { -2, 10, 0 }, { 3, 10, 0 }, { -3, 10, 0 }, { 35, 10, -1 }, { -35, 10, -1 }, { -1537, 10, -3 }, { -10001, 10, -4 }, { -11076, 10, -4 }, { -3292, 10, -4 }, { -15597, 10, -4 }, { -5411, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 262, 10, -2 }, { -262, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 25369, 10, -4 }, { -14631, 10, -4 }, { -231, 10, -2 }, { -25369, 10, -4 }, { 28923, 10, -4 }, { 35826, 10, -4 }, { -28923, 10, -4 }, { -35826, 10, -4 }, { 40369, 10, -4 }, { 381, 10, -2 }, { 29631, 10, -4 }, { -40369, 10, -4 }, { -381, 10, -2 }, { -29631, 10, -4 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 291, 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 6 }, { 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 4 }, { 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 '00000371E07038000000020000000000000000000000000000002040 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;[(Z)-1-ethoxy-3-hydroxy-but-2-enylidene]oxonium; 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)-1-ethoxy-3-hydroxybut-2-enylidene]oxonium;t itanium(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;[(Z)-1-ethoxy-3-hydroxybut-2-enylidene]ox idanium;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;[(Z)-1-ethoxy-3-hydroxybut-2-enylidene]oxidanium ;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;[(Z)-1-ethoxy-3-oxidanyl-but-2-enylidene]oxidani um;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)-1-ethoxy-3-hydroxy-but-2-enylidene]oxonium; 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/2C6H10O3.2CH3.Ti/c2*1-3-9-6(8)4-5(2)7;;;/h2*4,7H, 3H2,1-2H3;2*1H3;/q;;2*-1;+2/p+2/b2*5-4-;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IERLDKISYWZUMQ-NRFIWDAESA-P" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "340.1365293" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H28O6Ti+2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "340.24" }, { 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(=[OH+])C=C(C)O.CCOC(=[OH+])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(=[OH+])/C=C(\O)/C.CCOC(=[OH+])/C=C(\O)/ C.[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 { 609, 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 "340.1365293" } }, 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 5, tautomers -1 } } }