PC-Compounds ::= { { id { id cid 70495125 }, 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 }, element { o, 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, 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, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 8, 10, 9, 15, 12, 24, 17, 29, 53, 29, 8, 9, 30, 31, 32, 33, 34, 35, 11, 13, 12, 17, 14, 16, 36, 16, 37, 18, 19, 38, 23, 21, 39, 22, 40, 21, 22, 25, 41, 42, 43, 44, 45, 26, 46, 47, 27, 48, 28, 49, 29, 50, 51, 52 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 25, ltop 20, lbottom 48, right 27, rtop 50, rbottom 29, 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 }, conformers { { x { { 120632, 10, -4 }, { 85991, 10, -4 }, { 155273, 10, -4 }, { 129292, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 94651, 10, -4 }, { 129292, 10, -4 }, { 137953, 10, -4 }, { 146613, 10, -4 }, { 129292, 10, -4 }, { 146613, 10, -4 }, { 77331, 10, -4 }, { 137953, 10, -4 }, { 137953, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 146613, 10, -4 }, { 163933, 10, -4 }, { 5135, 10, -3 }, { 172594, 10, -4 }, { 4269, 10, -3 }, { 181254, 10, -4 }, { 3403, 10, -3 }, { 107297, 10, -4 }, { 99326, 10, -4 }, { 107987, 10, -4 }, { 115957, 10, -4 }, { 90666, 10, -4 }, { 98637, 10, -4 }, { 123923, 10, -4 }, { 151982, 10, -4 }, { 137953, 10, -4 }, { 68671, 10, -4 }, { 827, 10, -2 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 149713, 10, -4 }, { 151982, 10, -4 }, { 143513, 10, -4 }, { 159948, 10, -4 }, { 167919, 10, -4 }, { 5135, 10, -3 }, { 172594, 10, -4 }, { 4269, 10, -3 }, { 181254, 10, -4 }, { 186623, 10, -4 }, { 2, 10, 0 } }, y { { 75, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 225, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { -106, 10, -2 }, { -106, 10, -2 }, { -187, 10, -2 }, { 137, 10, -2 }, { -106, 10, -2 }, { 56, 10, -2 }, { -187, 10, -2 }, { 17131, 10, -4 }, { 256, 10, -2 }, { 27869, 10, -4 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { -187, 10, -2 }, { 137, 10, -2 }, { -13, 10, -2 }, { -37, 10, -2 }, { 56, 10, -2 }, { -106, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 12, 13, 14, 15, 15, 18, 19, 20, 20 }, aid2 { 11, 13, 12, 14, 16, 16, 18, 19, 21, 22, 21, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 55, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 12 }, { 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 "2021.10.14" }, value binary '00000371E07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000C04A09802320E800006008802A0D208000208002420 000888010608C80C273684351A823960A5E01508B98788E8AC8E20000008000800004000001000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-3-[4-[3-(2-acetyl-3-allyloxy-phenoxy)propoxy]phenyl]pr op-2-enoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-3-[4-[3-(2-acetyl-3-prop-2-enoxyphenoxy)propoxy]phenyl ]-2-propenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-3-[4-[3-(2-acetyl-3-prop-2-enoxyphenoxy)propoxy ]phenyl]prop-2-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-3-[4-[3-(2-acetyl-3-prop-2-enoxyphenoxy)propoxy]phenyl ]prop-2-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-3-[4-[3-(2-ethanoyl-3-prop-2-enoxy-phenoxy)propoxy]phe nyl]prop-2-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-3-[4-[3-(2-acetyl-3-allyloxy-phenoxy)propoxy]phenyl]ac rylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H24O6/c1-3-14-28-20-6-4-7-21(23(20)17(2)24)29- 16-5-15-27-19-11-8-18(9-12-19)10-13-22(25)26/h3-4,6-13H,1,5,14-16H2,2H3,(H,25, 26)/b13-10+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ANTDXOFRLSZZPQ-JLHYYAGUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "396.15728848" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H24O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "396.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1=C(C=CC=C1OCC=C)OCCCOC2=CC=C(C=C2)C=CC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1=C(C=CC=C1OCC=C)OCCCOC2=CC=C(C=C2)/C=C/C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 821, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "396.15728848" } }, count { heavy-atom 29, 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 1, tautomers -1 } } }