PC-Compounds ::= { { id { id cid 56683284 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 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, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 59, 23, 5, 6, 24, 7, 25, 8, 26, 27, 11, 28, 29, 9, 30, 31, 10, 32, 33, 12, 34, 35, 36, 37, 38, 13, 39, 40, 14, 41, 42, 15, 43, 44, 16, 45, 46, 17, 47, 48, 18, 49, 50, 19, 51, 20, 52, 21, 53, 54, 22, 55, 56, 23, 57, 58 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 25, parity any, type tetrahedral }, planar { left 18, ltop 17, lbottom 51, right 19, rtop 20, rbottom 52, 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 }, conformers { { x { { 154904, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 149904, 10, -4 }, { 159904, 10, -4 }, { 141244, 10, -4 }, { 168564, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 177224, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 14552, 10, -3 }, { 164288, 10, -4 }, { 145229, 10, -4 }, { 137258, 10, -4 }, { 172549, 10, -4 }, { 164579, 10, -4 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 174124, 10, -4 }, { 182594, 10, -4 }, { 180324, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 23291, 10, -4 } }, y { { 729, 10, -3 }, { -2405, 10, -3 }, { -905, 10, -3 }, { 1595, 10, -3 }, { 1595, 10, -3 }, { 2095, 10, -3 }, { 2095, 10, -3 }, { 1595, 10, -3 }, { 2095, 10, -3 }, { 1595, 10, -3 }, { 1595, 10, -3 }, { 2095, 10, -3 }, { 1595, 10, -3 }, { 2095, 10, -3 }, { 1595, 10, -3 }, { 2095, 10, -3 }, { 1595, 10, -3 }, { 2095, 10, -3 }, { 1595, 10, -3 }, { 595, 10, -3 }, { 95, 10, -3 }, { -905, 10, -3 }, { -1405, 10, -3 }, { 11566, 10, -4 }, { 11566, 10, -4 }, { 257, 10, -2 }, { 257, 10, -2 }, { 257, 10, -2 }, { 257, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 257, 10, -2 }, { 257, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 10581, 10, -4 }, { 1285, 10, -3 }, { 21319, 10, -4 }, { 257, 10, -2 }, { 257, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 257, 10, -2 }, { 257, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 257, 10, -2 }, { 257, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 2715, 10, -3 }, { 1905, 10, -3 }, { 124, 10, -4 }, { 7027, 10, -4 }, { 6776, 10, -4 }, { -127, 10, -4 }, { -14876, 10, -4 }, { -7973, 10, -4 }, { -2715, 10, -3 } }, style { annotation { wavy, wavy }, aid1 { 4, 5 }, aid2 { 6, 7 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 16 }, { 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 '00000371F07830000000000000000000000012000000000000000000 00000000000000000000001A00000800000814A08002020800000600880020D208000000002000 0008080100000800001200010002400004800008000388C0A00000000000000000000000000000 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)-16-(3-ethyloxiran-2-yl)hexadec-5-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)-16-(3-ethyl-2-oxiranyl)-5-hexadecenoic 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)-16-(3-ethyloxiran-2-yl)hexadec-5-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)-16-(3-ethyloxiran-2-yl)hexadec-5-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)-16-(3-ethyloxiran-2-yl)hexadec-5-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)-16-(3-ethyloxiran-2-yl)hexadec-5-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/C20H36O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7 -9-11-13-15-17-20(21)22/h9,11,18-19H,2-8,10,12-17H2,1H3,(H,21,22)/b11-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BWYPQUCKXCQJAA-LUAWRHEFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 65, 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 "324.26644501" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H36O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "324.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1C(O1)CCCCCCCCCCC=CCCCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1C(O1)CCCCCCCCCC/C=C\CCCC(=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 { 498, 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 "324.26644501" } }, count { heavy-atom 23, 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 } } }