PC-Compounds ::= { { id { id cid 70269318 }, 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, 69 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28 }, aid2 { 11, 19, 12, 20, 29, 69, 29, 7, 9, 30, 31, 8, 10, 32, 33, 11, 34, 35, 12, 36, 37, 13, 38, 39, 14, 40, 41, 17, 42, 18, 43, 15, 44, 45, 16, 46, 47, 22, 48, 49, 23, 50, 51, 52, 53, 54, 55, 56, 57, 21, 24, 21, 25, 58, 59, 60, 61, 62, 63, 64, 26, 65, 26, 66, 27, 28, 67, 29, 68 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 7, bottom 17, below 42, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 8, bottom 18, below 43, parity any, type tetrahedral }, planar { left 27, ltop 26, lbottom 67, right 28, rtop 68, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 45981, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 83176, 10, -4 }, { 87162, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 104048, 10, -4 }, { 100063, 10, -4 }, { 5135, 10, -3 }, { 75252, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 91836, 10, -4 }, { 95822, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 112708, 10, -4 }, { 108723, 10, -4 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 68862, 10, -4 }, { 66592, 10, -4 }, { 75062, 10, -4 }, { 63301, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 100403, 10, -4 }, { 106603, 10, -4 }, { 112803, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 57932, 10, -4 }, { 77331, 10, -4 }, { 80622, 10, -4 } }, y { { -6, 10, -2 }, { -6, 10, -2 }, { 494, 10, -2 }, { 494, 10, -2 }, { -256, 10, -2 }, { -256, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 }, { -306, 10, -2 }, { -306, 10, -2 }, { -106, 10, -2 }, { -106, 10, -2 }, { -406, 10, -2 }, { -406, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { -556, 10, -2 }, { -556, 10, -2 }, { 144, 10, -2 }, { 144, 10, -2 }, { 194, 10, -2 }, { 294, 10, -2 }, { 344, 10, -2 }, { 444, 10, -2 }, { -31426, 10, -4 }, { -24523, 10, -4 }, { -24523, 10, -4 }, { -31426, 10, -4 }, { -9774, 10, -4 }, { -16677, 10, -4 }, { -16677, 10, -4 }, { -9774, 10, -4 }, { -24774, 10, -4 }, { -31677, 10, -4 }, { -31677, 10, -4 }, { -24774, 10, -4 }, { -75, 10, -2 }, { -75, 10, -2 }, { -46426, 10, -4 }, { -39523, 10, -4 }, { -39523, 10, -4 }, { -46426, 10, -4 }, { -39774, 10, -4 }, { -46677, 10, -4 }, { -46677, 10, -4 }, { -39774, 10, -4 }, { -20969, 10, -4 }, { -187, 10, -2 }, { -10231, 10, -4 }, { -10231, 10, -4 }, { -187, 10, -2 }, { -20969, 10, -4 }, { -68, 10, -2 }, { -556, 10, -2 }, { -618, 10, -2 }, { -556, 10, -2 }, { -556, 10, -2 }, { -618, 10, -2 }, { -556, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 313, 10, -2 }, { 556, 10, -2 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 19, 19, 20, 20, 24, 25 }, aid2 { 17, 18, 21, 24, 21, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 42, 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 "2021.05.07" }, value ival 4 }, { 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 1 }, { 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 16 }, { 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 '00000371F07838000000000000000000000000000000000000003000 00000000000000010000001A00000800000C14A09802320E80000600880220D208000208002020 000888000608C80C272284311A823820A5C01508B98780E0BC0E00000108000000000000021000 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 "(E)-3-[3,5-bis(1-methylheptoxy)phenyl]prop-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 "2021.05.07" }, value sval "(E)-3-[3,5-di(octan-2-yloxy)phenyl]-2-propenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-3-[3,5-di(octan-2-yloxy)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 "2021.05.07" }, value sval "(E)-3-[3,5-di(octan-2-yloxy)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 "2021.05.07" }, value sval "(E)-3-[3,5-di(octan-2-yloxy)phenyl]prop-2-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-3-[3,5-bis(1-methylheptoxy)phenyl]acrylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H40O4/c1-5-7-9-11-13-20(3)28-23-17-22(15-16-25 (26)27)18-24(19-23)29-21(4)14-12-10-8-6-2/h15-21H,5-14H2,1-4H3,(H,26,27)/b16-1 5+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OYVWYZNJCQFURZ-FOCLMDBBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 84, 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 "404.29265975" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H40O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "404.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCC(C)OC1=CC(=CC(=C1)C=CC(=O)O)OC(C)CCCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCC(C)OC1=CC(=CC(=C1)/C=C/C(=O)O)OC(C)CCCCCC" }, { 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 { 558, 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 "404.29265975" } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }