PC-Compounds ::= { { id { id cid 70467169 }, 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, 64, 65, 66, 67, 68 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, 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, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 6, 48, 13, 15, 18, 21, 30, 31, 30, 7, 9, 33, 8, 34, 35, 10, 36, 37, 11, 38, 39, 12, 40, 41, 13, 42, 43, 14, 44, 45, 46, 47, 49, 50, 51, 16, 17, 18, 52, 19, 53, 20, 20, 54, 55, 22, 56, 57, 23, 24, 26, 58, 27, 59, 26, 27, 28, 60, 61, 29, 62, 30, 63, 32, 64, 65, 66, 67, 68 }, order { single, single, single, single, single, single, single, 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, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 9, below 33, parity any, type tetrahedral }, planar { left 28, ltop 25, lbottom 62, right 29, rtop 30, rbottom 63, parity any, 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, 64, 65, 66, 67, 68 }, conformers { { x { { 97942, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 94651, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 103312, 10, -4 }, { 112803, 10, -4 }, { 106603, 10, -4 }, { 100403, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 45, 10, -1 }, { 2, 10, 0 }, { -1, 10, 0 }, { -75, 10, -1 }, { -75, 10, -1 }, { 5, 10, 0 }, { 6, 10, 0 }, { 65, 10, -1 }, { 45, 10, -1 }, { 75, 10, -1 }, { 35, 10, -1 }, { 8, 10, 0 }, { 3, 10, 0 }, { 9, 10, 0 }, { 15, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { -0, 10, 0 }, { 15, 10, -1 }, { 5, 10, -1 }, { -15, 10, -1 }, { -25, 10, -1 }, { -3, 10, 0 }, { -3, 10, 0 }, { -45, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { -55, 10, -1 }, { -6, 10, 0 }, { -7, 10, 0 }, { -85, 10, -1 }, { -9, 10, 0 }, { 531, 10, -2 }, { 65826, 10, -4 }, { 58923, 10, -4 }, { 59174, 10, -4 }, { 66077, 10, -4 }, { 50826, 10, -4 }, { 43923, 10, -4 }, { 80826, 10, -4 }, { 73923, 10, -4 }, { 29174, 10, -4 }, { 36077, 10, -4 }, { 74174, 10, -4 }, { 81077, 10, -4 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { 481, 10, -2 }, { 9, 10, 0 }, { 962, 10, -2 }, { 9, 10, 0 }, { 19, 10, -2 }, { 262, 10, -2 }, { 181, 10, -2 }, { 19, 10, -2 }, { -9174, 10, -4 }, { -16077, 10, -4 }, { -269, 10, -2 }, { -269, 10, -2 }, { -431, 10, -2 }, { -431, 10, -2 }, { -581, 10, -2 }, { -569, 10, -2 }, { -90826, 10, -4 }, { -83923, 10, -4 }, { -84631, 10, -4 }, { -931, 10, -2 }, { -95369, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed }, aid1 { 6, 15, 15, 16, 17, 18, 19, 22, 22, 23, 24, 25, 25, 28 }, aid2 { 1, 16, 17, 18, 19, 20, 20, 23, 24, 26, 27, 26, 27, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 512, 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 5 }, { 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 1 }, { 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 16 }, { 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 '00000371F07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000C14A09802320E80000600880220D208000208002020 000888000608C80C372284311A827820A5C01508A987C0E0BC0E40000008000000008000001000 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 3-[4-[[3-(4-hydroxynonoxy)phenoxy]methyl]phenyl]prop-2-enoate" }, { 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 "3-[4-[[3-(4-hydroxynonoxy)phenoxy]methyl]phenyl]-2-propeno ic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 3-[4-[[3-(4-hydroxynonoxy)phenoxy]methyl]phenyl]prop-2-enoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 3-[4-[[3-(4-hydroxynonoxy)phenoxy]methyl]phenyl]prop-2-enoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 3-[4-[[3-(4-oxidanylnonoxy)phenoxy]methyl]phenyl]prop-2-enoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-[[3-(4-hydroxynonoxy)phenoxy]methyl]phenyl]acrylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C27H36O5/c1-3-5-6-9-24(28)10-8-19-31-25-11-7-12-2 6(20-25)32-21-23-15-13-22(14-16-23)17-18-27(29)30-4-2/h7,11-18,20,24,28H,3-6,8 -10,19,21H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LXAQORNTDVDAMU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 64, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "440.25627424" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C27H36O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "440.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC(CCCOC1=CC(=CC=C1)OCC2=CC=C(C=C2)C=CC(=O)OCC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC(CCCOC1=CC(=CC=C1)OCC2=CC=C(C=C2)C=CC(=O)OCC)O" }, { 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 { 65, 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 "440.25627424" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }