PC-Compounds ::= { { id { id cid 10474217 }, 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, 70, 71, 72, 73, 74 }, element { 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 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, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 14, 22, 22, 4, 5, 27, 28, 6, 29, 30, 7, 31, 32, 8, 33, 34, 9, 35, 36, 10, 37, 38, 11, 39, 40, 12, 41, 42, 13, 43, 44, 17, 45, 46, 18, 47, 48, 15, 19, 49, 16, 50, 51, 20, 52, 53, 21, 54, 55, 22, 56, 57, 24, 58, 59, 23, 60, 61, 25, 62, 63, 26, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, 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, 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 } }, stereo { tetrahedral { center 14, above 1, top 15, bottom 19, below 49, parity any, type tetrahedral } }, 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, 70, 71, 72, 73, 74 }, conformers { { x { { 71962, 10, -4 }, { 80622, 10, -4 }, { 141244, 10, -4 }, { 149904, 10, -4 }, { 132583, 10, -4 }, { 158564, 10, -4 }, { 123923, 10, -4 }, { 167224, 10, -4 }, { 115263, 10, -4 }, { 175885, 10, -4 }, { 106603, 10, -4 }, { 184545, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 193205, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 201865, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 210526, 10, -4 }, { 2, 10, 0 }, { 145229, 10, -4 }, { 137258, 10, -4 }, { 145919, 10, -4 }, { 153889, 10, -4 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 162549, 10, -4 }, { 154579, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 163239, 10, -4 }, { 17121, 10, -3 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 17987, 10, -3 }, { 171899, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 18056, 10, -3 }, { 18853, 10, -3 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 68671, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 19719, 10, -3 }, { 18922, 10, -3 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 19788, 10, -3 }, { 205851, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 51541, 10, -4 }, { 49272, 10, -4 }, { 57741, 10, -4 }, { 213626, 10, -4 }, { 215895, 10, -4 }, { 207426, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 1, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 251, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 251, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 251, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { 19, 10, -2 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 251, 10, -4 }, { 251, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 251, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { -4631, 10, -4 }, { -131, 10, -2 }, { -15369, 10, -4 }, { 4631, 10, -4 }, { 131, 10, -2 }, { 15369, 10, -4 }, { 15369, 10, -4 }, { 131, 10, -2 }, { 4631, 10, -4 } }, style { annotation { wavy }, aid1 { 14 }, aid2 { 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 288, 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 2 }, { 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 0 }, { 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 21 }, { 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 00000000000000000000001A00000000000814A080020208000004000800009008000000000000 0000000100000000001200000002000004000000000188C8A08000000000000000000000000000 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 "1-ethylhexyl hexadecanoate" }, { 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 "hexadecanoic acid octan-3-yl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "octan-3-yl hexadecanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "octan-3-yl hexadecanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "octan-3-yl hexadecanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "palmitic acid 1-ethylhexyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-2 2-24(25)26-23(6-3)21-19-8-5-2/h23H,4-22H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GJQLBGWSDGMZKM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 107, 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 "368.365430770" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H48O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "368.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCC(=O)OC(CC)CCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCC(=O)OC(CC)CCCCC" }, { 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 { 263, 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 "368.365430770" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }