PC-Compounds ::= { { id { id cid 54330811 }, 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 }, element { o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 3, 13, 13, 4, 5, 24, 24, 8, 9, 10, 13, 11, 27, 28, 12, 29, 30, 14, 31, 32, 15, 16, 33, 17, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 18, 45, 46, 47, 48, 49, 20, 22, 24, 50, 21, 51, 52, 23, 53, 54, 25, 55, 56, 26, 57, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, double, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 13, parity any, type tetrahedral }, tetrahedral { center 19, above 20, top 22, bottom 24, below 50, 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 }, conformers { { x { { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 40981, 10, -4 }, { 50981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 40981, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 132583, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 141244, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 36231, 10, -4 }, { 36231, 10, -4 }, { 5573, 10, -3 }, { 5573, 10, -3 }, { 3403, 10, -3 }, { 5073, 10, -3 }, { 5073, 10, -3 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 5135, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 36231, 10, -4 }, { 36231, 10, -4 }, { 5135, 10, -3 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 111972, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 118363, 10, -4 }, { 120632, 10, -4 }, { 112163, 10, -4 }, { 144344, 10, -4 }, { 146613, 10, -4 }, { 138144, 10, -4 } }, y { { -866, 10, -3 }, { 634, 10, -3 }, { -366, 10, -3 }, { -866, 10, -3 }, { -366, 10, -3 }, { -1866, 10, -3 }, { -866, 10, -3 }, { -1366, 10, -3 }, { -0, 10, 0 }, { -1732, 10, -3 }, { -866, 10, -3 }, { 866, 10, -3 }, { -366, 10, -3 }, { -25981, 10, -4 }, { -1366, 10, -3 }, { 134, 10, -3 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { -366, 10, -3 }, { -866, 10, -3 }, { -366, 10, -3 }, { 634, 10, -3 }, { -866, 10, -3 }, { -866, 10, -3 }, { 1134, 10, -3 }, { -366, 10, -3 }, { -1841, 10, -3 }, { -1841, 10, -3 }, { 3985, 10, -4 }, { -3985, 10, -4 }, { -21306, 10, -4 }, { -13335, 10, -4 }, { -556, 10, -3 }, { 4675, 10, -4 }, { 12646, 10, -4 }, { -22881, 10, -4 }, { -3135, 10, -3 }, { -29081, 10, -4 }, { -8291, 10, -4 }, { -1676, 10, -3 }, { -1903, 10, -3 }, { 134, 10, -3 }, { 754, 10, -3 }, { 134, 10, -3 }, { 21306, 10, -4 }, { 13335, 10, -4 }, { 22881, 10, -4 }, { 3135, 10, -3 }, { 29081, 10, -4 }, { -56, 10, -3 }, { -1341, 10, -3 }, { -1341, 10, -3 }, { 1089, 10, -4 }, { 1089, 10, -4 }, { 12166, 10, -4 }, { 5263, 10, -4 }, { -1341, 10, -3 }, { -1341, 10, -3 }, { 597, 10, -3 }, { 1444, 10, -3 }, { 16709, 10, -4 }, { -903, 10, -3 }, { -56, 10, -3 }, { 1709, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 7, 19 }, aid2 { 10, 22 } } } } } }, 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 { 396, 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 6 }, { 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 17 }, { 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 '00000371F07838000000000000000000000000000000000000000000 00000000000000000000001A00000400000F008080000208000000000800009008000000000000 0000000100000000001200000000000004000000000188C8C00F00000000000000000000000000 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 "2-ethylhexanoylperoxy 2-ethyl-2-isobutyl-hexaneperoxoate" }, { 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 "2-ethyl-2-(2-methylpropyl)hexaneperoxoic acid (2-ethyl-1-oxohexyl)dioxy ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-ethyl-2-isobutyl-hexaneperoxoic acid 2-ethylhexanoylperoxy 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/C20H38O6/c1-7-11-13-17(9-3)18(21)23-25-26-24-19(2 2)20(10-4,14-12-8-2)15-16(5)6/h16-17H,7-15H2,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SYFFKMXIIZYEBH-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 { 75, 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 "374.26683893" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H38O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "374.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC(CC)C(=O)OOOOC(=O)C(CC)(CCCC)CC(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC(CC)C(=O)OOOOC(=O)C(CC)(CCCC)CC(C)C" }, { 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 { 711, 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 "374.26683893" } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }