PC-Compounds ::= { { id { id cid 23724709 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 15, 16, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 12, 38, 12, 15, 19, 5, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 14, 37, 15, 39, 40, 17, 18, 41, 42, 20, 43, 44, 45, 46, 21, 48, 21, 47, 49 }, order { 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, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 9, lbottom 36, right 13, rtop 14, rbottom 37, parity same, type planar }, planar { left 14, ltop 13, lbottom 39, right 15, rtop 40, rbottom 3, parity opposite, type planar }, planar { left 17, ltop 16, lbottom 43, right 20, rtop 21, rbottom 47, parity same, type planar }, planar { left 19, ltop 3, lbottom 48, right 21, rtop 49, rbottom 20, 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 }, conformers { { x { { 25369, 10, -4 }, { 3403, 10, -3 }, { 120632, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 4269, 10, -3 }, { 103312, 10, -4 }, { 3403, 10, -3 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 129292, 10, -4 }, { 137953, 10, -4 }, { 129292, 10, -4 }, { 129292, 10, -4 }, { 137953, 10, -4 }, { 129292, 10, -4 }, { 64685, 10, -4 }, { 72656, 10, -4 }, { 81316, 10, -4 }, { 73346, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 82006, 10, -4 }, { 89976, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 98637, 10, -4 }, { 90666, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 103312, 10, -4 }, { 117341, 10, -4 }, { 2, 10, 0 }, { 106603, 10, -4 }, { 126002, 10, -4 }, { 123187, 10, -4 }, { 127172, 10, -4 }, { 143322, 10, -4 }, { 135492, 10, -4 }, { 129292, 10, -4 }, { 123092, 10, -4 }, { 143322, 10, -4 }, { 134662, 10, -4 }, { 123923, 10, -4 } }, y { { -275, 10, -2 }, { -425, 10, -2 }, { -25, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { -3725, 10, -3 }, { -3725, 10, -3 }, { -2275, 10, -3 }, { -2275, 10, -3 }, { -2275, 10, -3 }, { -2275, 10, -3 }, { -3725, 10, -3 }, { -3725, 10, -3 }, { -3725, 10, -3 }, { -3725, 10, -3 }, { -2275, 10, -3 }, { -2275, 10, -3 }, { -2275, 10, -3 }, { -2275, 10, -3 }, { -387, 10, -2 }, { -306, 10, -2 }, { -306, 10, -2 }, { -144, 10, -2 }, { -156, 10, -2 }, { 33577, 10, -4 }, { 26674, 10, -4 }, { 306, 10, -2 }, { 425, 10, -2 }, { 487, 10, -2 }, { 425, 10, -2 }, { 144, 10, -2 }, { -6, 10, -2 }, { 156, 10, -2 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 352, 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 3 }, { 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 13 }, { 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 '00000371E07830000000000000000000000000000000000000000000 00000000000000000000001A00000800000800A08002020800000600880020D208000008002020 0008080100000808001200010000400004800008800388C8A08000000000000000000000000000 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 "(9Z,11E)-12-[(1E,3Z)-hexa-1,3-dienoxy]dodeca-9,11-dienoic acid" }, { 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 "(9Z,11E)-12-[(1E,3Z)-hexa-1,3-dienoxy]dodeca-9,11-dienoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(9Z,11E)-12-[(1E,3Z)-hexa-1,3- dienoxy]dodeca-9,11-dienoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(9Z,11E)-12-[(1E,3Z)-hexa-1,3-dienoxy]dodeca-9,11-dienoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(9Z,11E)-12-[(1E,3Z)-hexa-1,3-dienoxy]dodeca-9,11-dienoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(9Z,11E)-12-[(1E,3Z)-hexa-1,3-dienoxy]dodeca-9,11-dienoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H28O3/c1-2-3-4-13-16-21-17-14-11-9-7-5-6-8-10- 12-15-18(19)20/h3-4,9,11,13-14,16-17H,2,5-8,10,12,15H2,1H3,(H,19,20)/b4-3-,11- 9-,16-13+,17-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QWRJRLCIDLDGLM-GTTHPXIQSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 54, 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 "292.20384475" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H28O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "292.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC=CC=COC=CC=CCCCCCCCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC/C=C\C=C\O/C=C/C=C\CCCCCCCC(=O)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 { 465, 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 "292.20384475" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }