PC-Compounds ::= { { id { id cid 57724007 }, 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 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 7, 10, 25, 67, 25, 5, 6, 26, 27, 7, 28, 29, 8, 30, 31, 12, 32, 9, 33, 34, 11, 35, 36, 13, 18, 37, 14, 38, 39, 40, 41, 42, 20, 43, 44, 23, 45, 46, 16, 17, 47, 48, 19, 49, 50, 21, 51, 52, 53, 54, 55, 22, 56, 57, 22, 58, 24, 59, 60, 61, 62, 63, 64, 25, 65, 66 }, order { 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 5, bottom 12, below 32, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 13, bottom 18, below 37, parity any, type tetrahedral }, planar { left 20, ltop 13, lbottom 58, right 22, rtop 19, rbottom 61, parity same, 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 }, conformers { { x { { 89282, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 97942, 10, -4 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 80622, 10, -4 }, { 149904, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 158564, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 167224, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 92573, 10, -4 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 145229, 10, -4 }, { 137258, 10, -4 }, { 80622, 10, -4 }, { 145919, 10, -4 }, { 153889, 10, -4 }, { 91742, 10, -4 }, { 97942, 10, -4 }, { 104142, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 162549, 10, -4 }, { 154579, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 74422, 10, -4 }, { 80622, 10, -4 }, { 86822, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 63301, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 49272, 10, -4 }, { 164124, 10, -4 }, { 172594, 10, -4 }, { 170324, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 2, 10, 0 } }, y { { -256, 10, -2 }, { 344, 10, -2 }, { 344, 10, -2 }, { -306, 10, -2 }, { -256, 10, -2 }, { -256, 10, -2 }, { -306, 10, -2 }, { -306, 10, -2 }, { -256, 10, -2 }, { -306, 10, -2 }, { -306, 10, -2 }, { -406, 10, -2 }, { -256, 10, -2 }, { -256, 10, -2 }, { -6, 10, -2 }, { -106, 10, -2 }, { 44, 10, -2 }, { -406, 10, -2 }, { -156, 10, -2 }, { -306, 10, -2 }, { 144, 10, -2 }, { -256, 10, -2 }, { -306, 10, -2 }, { 194, 10, -2 }, { 294, 10, -2 }, { -3535, 10, -3 }, { -3535, 10, -3 }, { -2085, 10, -3 }, { -2085, 10, -3 }, { -2085, 10, -3 }, { -2085, 10, -3 }, { -337, 10, -2 }, { -3535, 10, -3 }, { -3535, 10, -3 }, { -2085, 10, -3 }, { -2085, 10, -3 }, { -244, 10, -2 }, { -3535, 10, -3 }, { -3535, 10, -3 }, { -406, 10, -2 }, { -468, 10, -2 }, { -406, 10, -2 }, { -2085, 10, -3 }, { -2085, 10, -3 }, { -2085, 10, -3 }, { -2085, 10, -3 }, { -1677, 10, -4 }, { 5226, 10, -4 }, { -9523, 10, -4 }, { -16426, 10, -4 }, { 5477, 10, -4 }, { -1426, 10, -4 }, { -406, 10, -2 }, { -468, 10, -2 }, { -406, 10, -2 }, { -16677, 10, -4 }, { -9774, 10, -4 }, { -368, 10, -2 }, { 13323, 10, -4 }, { 20226, 10, -4 }, { -287, 10, -2 }, { -35969, 10, -4 }, { -337, 10, -2 }, { -25231, 10, -4 }, { 20477, 10, -4 }, { 13574, 10, -4 }, { 406, 10, -2 } }, style { annotation { wavy, wavy }, aid1 { 7, 10 }, aid2 { 12, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 325, 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 18 }, { 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 '00000371F07830000000000000000000000000000000000000000000 00000000000000000000001A00000800000814A08002020800000600880020D208000000002000 0008080100000800001200010002400004C00008000388C8A08000000000000000000000000000 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 "(Z)-11-(1-methylnonoxy)dodec-8-enoic 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 "(Z)-11-decan-2-yloxy-8-dodecenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-11-decan-2-yloxydodec-8-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-11-decan-2-yloxydodec-8-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-11-decan-2-yloxydodec-8-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-11-(1-methylnonoxy)dodec-8-enoic 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/C22H42O3/c1-4-5-6-7-11-14-17-20(2)25-21(3)18-15-1 2-9-8-10-13-16-19-22(23)24/h12,15,20-21H,4-11,13-14,16-19H2,1-3H3,(H,23,24)/b1 5-12-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VCAUAGCDUAMCGA-QINSGFPZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 76, 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 "354.31339520" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H42O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "354.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCC(C)OC(C)CC=CCCCCCCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCC(C)OC(C)C/C=C\CCCCCCC(=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 "354.31339520" } }, count { heavy-atom 25, 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 } } }