PC-Compounds ::= { { id { id cid 70463253 }, 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 }, 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, 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, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 6, 45, 12, 14, 17, 20, 29, 30, 29, 7, 8, 32, 9, 33, 34, 10, 35, 36, 11, 37, 38, 12, 39, 40, 13, 41, 42, 43, 44, 46, 47, 48, 15, 16, 17, 49, 18, 50, 19, 19, 51, 52, 21, 53, 54, 22, 23, 25, 55, 26, 56, 25, 26, 27, 57, 58, 28, 59, 29, 60, 31, 61, 62, 63, 64, 65 }, 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, 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 8, below 32, parity any, type tetrahedral }, planar { left 27, ltop 24, lbottom 59, right 28, rtop 29, rbottom 60, 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 }, conformers { { x { { 97942, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 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 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 103312, 10, -4 }, { 109703, 10, -4 }, { 111972, 10, -4 }, { 103503, 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 { { 5, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { -7, 10, 0 }, { -7, 10, 0 }, { 55, 10, -1 }, { 65, 10, -1 }, { 5, 10, 0 }, { 7, 10, 0 }, { 4, 10, 0 }, { 8, 10, 0 }, { 35, 10, -1 }, { 85, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -4, 10, 0 }, { -35, 10, -1 }, { -35, 10, -1 }, { -5, 10, 0 }, { -55, 10, -1 }, { -65, 10, -1 }, { -8, 10, 0 }, { -85, 10, -1 }, { 581, 10, -2 }, { 70826, 10, -4 }, { 63923, 10, -4 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 64174, 10, -4 }, { 71077, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 85826, 10, -4 }, { 78923, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 531, 10, -2 }, { 79631, 10, -4 }, { 881, 10, -2 }, { 90369, 10, -4 }, { 69, 10, -2 }, { 312, 10, -2 }, { 231, 10, -2 }, { 69, 10, -2 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { -219, 10, -2 }, { -219, 10, -2 }, { -381, 10, -2 }, { -381, 10, -2 }, { -531, 10, -2 }, { -519, 10, -2 }, { -85826, 10, -4 }, { -78923, 10, -4 }, { -79631, 10, -4 }, { -881, 10, -2 }, { -90369, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed }, aid1 { 6, 14, 14, 15, 16, 17, 18, 21, 21, 22, 23, 24, 24, 27 }, aid2 { 1, 15, 16, 17, 18, 19, 19, 22, 23, 25, 26, 25, 26, 28 } } } } } }, 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 { 498, 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 15 }, { 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-hydroxyoctoxy)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-hydroxyoctoxy)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-hydroxyoctoxy)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-hydroxyoctoxy)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-oxidanyloctoxy)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-hydroxyoctoxy)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/C26H34O5/c1-3-5-8-23(27)9-7-18-30-24-10-6-11-25(1 9-24)31-20-22-14-12-21(13-15-22)16-17-26(28)29-4-2/h6,10-17,19,23,27H,3-5,7-9, 18,20H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "AFJCQZGKYUUTMV-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 { 59, 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 "426.24062418" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H34O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "426.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC(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 "CCCCC(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 "426.24062418" } }, count { heavy-atom 31, 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 } } }