PC-Compounds ::= { { id { id cid 53849749 }, 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, 13, 13, 13, 14, 14, 14, 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, 15, 15, 4, 5, 24, 24, 8, 9, 10, 15, 11, 12, 13, 14, 27, 28, 16, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 17, 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 15, 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 { { 97942, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 110263, 10, -4 }, { 120263, 10, -4 }, { 132583, 10, -4 }, { 118923, 10, -4 }, { 128923, 10, -4 }, { 100263, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 95263, 10, -4 }, { 100263, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 116089, 10, -4 }, { 109186, 10, -4 }, { 125012, 10, -4 }, { 125012, 10, -4 }, { 135683, 10, -4 }, { 137953, 10, -4 }, { 129483, 10, -4 }, { 124292, 10, -4 }, { 115823, 10, -4 }, { 113554, 10, -4 }, { 123554, 10, -4 }, { 132023, 10, -4 }, { 134292, 10, -4 }, { 94437, 10, -4 }, { 101339, 10, -4 }, { 109893, 10, -4 }, { 112163, 10, -4 }, { 120632, 10, -4 }, { 90513, 10, -4 }, { 90513, 10, -4 }, { 105632, 10, -4 }, { 103363, 10, -4 }, { 94893, 10, -4 }, { 54641, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 49081, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -299, 10, -3 }, { -1799, 10, -3 }, { -799, 10, -3 }, { -299, 10, -3 }, { -799, 10, -3 }, { 701, 10, -3 }, { -299, 10, -3 }, { 201, 10, -3 }, { 567, 10, -3 }, { -11651, 10, -4 }, { 701, 10, -3 }, { 1067, 10, -3 }, { -6651, 10, -4 }, { 567, 10, -3 }, { -799, 10, -3 }, { -20311, 10, -4 }, { 1433, 10, -3 }, { 2299, 10, -3 }, { -799, 10, -3 }, { -299, 10, -3 }, { -799, 10, -3 }, { -1799, 10, -3 }, { -299, 10, -3 }, { -299, 10, -3 }, { -2299, 10, -3 }, { -799, 10, -3 }, { 779, 10, -3 }, { 11776, 10, -4 }, { -15636, 10, -4 }, { -7665, 10, -4 }, { 164, 10, -3 }, { 1011, 10, -3 }, { 12379, 10, -4 }, { 1377, 10, -3 }, { 16039, 10, -4 }, { 757, 10, -3 }, { -9751, 10, -4 }, { -1202, 10, -3 }, { -3551, 10, -4 }, { 3549, 10, -4 }, { -436, 10, -4 }, { -17211, 10, -4 }, { -2568, 10, -3 }, { -23411, 10, -4 }, { 18315, 10, -4 }, { 10345, 10, -4 }, { 1989, 10, -3 }, { 2836, 10, -3 }, { 2609, 10, -3 }, { -179, 10, -3 }, { 1759, 10, -4 }, { 1759, 10, -4 }, { -1274, 10, -3 }, { -1274, 10, -3 }, { -23816, 10, -4 }, { -16914, 10, -4 }, { 1759, 10, -4 }, { 1759, 10, -4 }, { -17621, 10, -4 }, { -2609, 10, -3 }, { -2836, 10, -3 }, { -2621, 10, -4 }, { -1109, 10, -3 }, { -1336, 10, -3 } }, 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 { 415, 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 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 '00000371F07838000000000000000000000000000000000000000000 00000000000000000000001A00000400000F008080000208000000000800009008000000000000 0000000100000000001200000000000004000000000188C8400F80000000000000000000000000 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-tert-butyl-2-ethyl-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-tert-butyl-2-ethylhexaneperoxoic 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-tert-butyl-2-ethylhexaneperoxoate" }, { 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-tert-butyl-2-ethylhexaneperoxoate" }, { 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-tert-butyl-2-ethyl-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-tert-butyl-2-ethyl-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/c1-8-12-14-16(10-3)17(21)23-25-26-24-18( 22)20(11-4,15-13-9-2)19(5,6)7/h16H,8-15H2,1-7H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GOXXPHAEJJZBOZ-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)C(C)(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)C(C)(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 } } }