PC-Compounds ::= { { id { id cid 60196424 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { ti, o, o, o, o, o, o, o, o, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 2, 3, 4, 5, 10, 28, 11, 29, 16, 32, 17, 33, 22, 24, 23, 25, 22, 23, 12, 13, 30, 14, 15, 31, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 18, 20, 19, 21, 46, 47, 48, 49, 50, 51, 22, 52, 23, 53, 26, 54, 55, 27, 56, 57, 58, 59, 60, 61, 62, 63 }, order { complex, complex, complex, complex, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 4, lbottom 18, right 20, rtop 52, rbottom 22, parity opposite, type planar }, planar { left 17, ltop 5, lbottom 19, right 21, rtop 53, rbottom 23, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 77262, 10, -4 }, { 70191, 10, -4 }, { 84333, 10, -4 }, { 84333, 10, -4 }, { 70191, 10, -4 }, { 117794, 10, -4 }, { 3673, 10, -3 }, { 113311, 10, -4 }, { 41213, 10, -4 }, { 72779, 10, -4 }, { 81745, 10, -4 }, { 65708, 10, -4 }, { 82438, 10, -4 }, { 88816, 10, -4 }, { 72086, 10, -4 }, { 93992, 10, -4 }, { 60532, 10, -4 }, { 96581, 10, -4 }, { 57944, 10, -4 }, { 101063, 10, -4 }, { 53461, 10, -4 }, { 110723, 10, -4 }, { 43801, 10, -4 }, { 127453, 10, -4 }, { 27071, 10, -4 }, { 134524, 10, -4 }, { 2, 10, 0 }, { 64202, 10, -4 }, { 90322, 10, -4 }, { 6679, 10, -3 }, { 77361, 10, -4 }, { 82728, 10, -4 }, { 71796, 10, -4 }, { 70092, 10, -4 }, { 61324, 10, -4 }, { 61324, 10, -4 }, { 84043, 10, -4 }, { 88427, 10, -4 }, { 80834, 10, -4 }, { 84432, 10, -4 }, { 932, 10, -2 }, { 932, 10, -2 }, { 70481, 10, -4 }, { 66097, 10, -4 }, { 7369, 10, -3 }, { 90592, 10, -4 }, { 98185, 10, -4 }, { 102569, 10, -4 }, { 63932, 10, -4 }, { 56339, 10, -4 }, { 51955, 10, -4 }, { 99459, 10, -4 }, { 55065, 10, -4 }, { 124833, 10, -4 }, { 132532, 10, -4 }, { 29691, 10, -4 }, { 21992, 10, -4 }, { 138908, 10, -4 }, { 138908, 10, -4 }, { 13014, 10, -3 }, { 15616, 10, -4 }, { 15616, 10, -4 }, { 24384, 10, -4 } }, y { { 0, 10, 0 }, { 7071, 10, -4 }, { -7071, 10, -4 }, { 7071, 10, -4 }, { -7071, 10, -4 }, { 16037, 10, -4 }, { -16037, 10, -4 }, { -694, 10, -4 }, { 694, 10, -4 }, { 1673, 10, -3 }, { -1673, 10, -3 }, { 23801, 10, -4 }, { 19318, 10, -4 }, { -23801, 10, -4 }, { -19318, 10, -4 }, { 4483, 10, -4 }, { -4483, 10, -4 }, { -5176, 10, -4 }, { 5176, 10, -4 }, { 11554, 10, -4 }, { -11554, 10, -4 }, { 8966, 10, -4 }, { -8966, 10, -4 }, { 13449, 10, -4 }, { -13449, 10, -4 }, { 2052, 10, -3 }, { -2052, 10, -3 }, { 5466, 10, -4 }, { -5466, 10, -4 }, { 15126, 10, -4 }, { -12346, 10, -4 }, { 1306, 10, -3 }, { -1306, 10, -3 }, { 28186, 10, -4 }, { 28186, 10, -4 }, { 19417, 10, -4 }, { 1333, 10, -3 }, { 20923, 10, -4 }, { 25307, 10, -4 }, { -28186, 10, -4 }, { -28186, 10, -4 }, { -19417, 10, -4 }, { -1333, 10, -3 }, { -20923, 10, -4 }, { -25307, 10, -4 }, { -6781, 10, -4 }, { -11165, 10, -4 }, { -3572, 10, -4 }, { 6781, 10, -4 }, { 11165, 10, -4 }, { 3572, 10, -4 }, { 17543, 10, -4 }, { -17543, 10, -4 }, { 783, 10, -3 }, { 9892, 10, -4 }, { -783, 10, -3 }, { -9892, 10, -4 }, { 16136, 10, -4 }, { 24904, 10, -4 }, { 24904, 10, -4 }, { -16136, 10, -4 }, { -24904, 10, -4 }, { -24904, 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 { 366, 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 8 }, { 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 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 '00000371F0783C000000020000000000000000000000000000000000 00000000000000000000001A00000800000814A08002020800000600880020D208000000000020 000008000000400014000021000210000000000021000000000000000000000000000000000000 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 "ethyl (E)-3-hydroxybut-2-enoate;propan-2-ol;titanium" }, { 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 "(E)-3-hydroxy-2-butenoic acid ethyl ester;2-propanol;titanium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl (E)-3-hydroxybut-2-enoate;propan-2-ol;titanium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl (E)-3-hydroxybut-2-enoate;propan-2-ol;titanium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl (E)-3-oxidanylbut-2-enoate;propan-2-ol;titanium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-hydroxybut-2-enoic acid ethyl ester;propan-2-ol;titanium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/2C6H10O3.2C3H8O.Ti/c2*1-3-9-6(8)4-5(2)7;2*1-3(2)4 ;/h2*4,7H,3H2,1-2H3;2*3-4H,1-2H3;/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 "NWNRYEJYSHNVFY-NZTFDADUSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.1889588" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H36O8Ti" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.3" }, { 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.CC(C)O.CC(C)O.[Ti]" }, { 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.CC(O)C.CC(O)C.[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 { 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 "428.1889588" } }, count { heavy-atom 27, 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 } } }