PC-Compounds ::= { { id { id cid 24944713 }, 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 }, 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, 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, 3, 4, 4, 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, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 3, 16, 16, 5, 5, 28, 28, 8, 10, 12, 29, 9, 16, 30, 13, 14, 15, 11, 31, 32, 17, 18, 19, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 21, 23, 24, 25, 22, 54, 55, 26, 27, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 28, 66, 67, 68, 69, 70 }, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 12, below 29, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 16, below 30, parity any, type tetrahedral }, tetrahedral { center 22, above 21, top 26, bottom 27, below 56, 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 }, conformers { { x { { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 85622, 10, -4 }, { 75622, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 40981, 10, -4 }, { 50981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 68671, 10, -4 }, { 66592, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 92382, 10, -4 }, { 94651, 10, -4 }, { 86182, 10, -4 }, { 80252, 10, -4 }, { 88722, 10, -4 }, { 90991, 10, -4 }, { 80991, 10, -4 }, { 72522, 10, -4 }, { 70252, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 35611, 10, -4 }, { 37881, 10, -4 }, { 4635, 10, -3 }, { 5635, 10, -3 }, { 54081, 10, -4 }, { 45611, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 3732, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 28291, 10, -4 }, { 3676, 10, -3 }, { 3903, 10, -3 }, { 2903, 10, -3 }, { 2056, 10, -3 }, { 18291, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 } }, y { { 1933, 10, -3 }, { 1933, 10, -3 }, { 933, 10, -3 }, { -567, 10, -3 }, { 433, 10, -3 }, { -567, 10, -3 }, { 3933, 10, -3 }, { 3433, 10, -3 }, { 3933, 10, -3 }, { 3433, 10, -3 }, { 3933, 10, -3 }, { 4933, 10, -3 }, { 4433, 10, -3 }, { 3067, 10, -3 }, { 4799, 10, -3 }, { 2433, 10, -3 }, { 4433, 10, -3 }, { 3067, 10, -3 }, { 4799, 10, -3 }, { -4067, 10, -3 }, { -3567, 10, -3 }, { -2567, 10, -3 }, { -4567, 10, -3 }, { -4933, 10, -3 }, { -3201, 10, -3 }, { -2067, 10, -3 }, { -2067, 10, -3 }, { -1067, 10, -3 }, { 4243, 10, -3 }, { 3123, 10, -3 }, { 29581, 10, -4 }, { 29581, 10, -4 }, { 4933, 10, -3 }, { 5553, 10, -3 }, { 4933, 10, -3 }, { 38961, 10, -4 }, { 4743, 10, -3 }, { 497, 10, -2 }, { 2757, 10, -3 }, { 253, 10, -2 }, { 3377, 10, -3 }, { 5109, 10, -3 }, { 5336, 10, -3 }, { 4489, 10, -3 }, { 497, 10, -2 }, { 4743, 10, -3 }, { 38961, 10, -4 }, { 3377, 10, -3 }, { 253, 10, -2 }, { 2757, 10, -3 }, { 4489, 10, -3 }, { 5336, 10, -3 }, { 5109, 10, -3 }, { -41496, 10, -4 }, { -34593, 10, -4 }, { -1947, 10, -3 }, { -403, 10, -2 }, { -4877, 10, -3 }, { -51039, 10, -4 }, { -5243, 10, -3 }, { -547, 10, -2 }, { -4623, 10, -3 }, { -2891, 10, -3 }, { -2664, 10, -3 }, { -3511, 10, -3 }, { -26496, 10, -4 }, { -19593, 10, -4 }, { -153, 10, -2 }, { -1757, 10, -3 }, { -26039, 10, -4 } }, style { annotation { wavy, wavy, wavy }, aid1 { 7, 8, 22 }, aid2 { 12, 9, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 493, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 14 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07838000000000000000000000000000000000000000000 00000000000000000000001A00000400000F008080000208000000000800009008000000000000 0000000100000000001200000000000004000000000188C8500F80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,5,5-trimethylhexanoylperoxy 2-tert-butyl-3,5,5-trimethyl-hexaneperoxoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-tert-butyl-3,5,5-trimethylhexaneperoxoic acid (3,5,5-trimethyl-1-oxohexyl)dioxy ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,5,5-trimethylhexanoylperoxy 2-tert-butyl-3,5,5-trimethylhexaneperoxoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,5,5-trimethylhexanoylperoxy 2-tert-butyl-3,5,5-trimethylhexaneperoxoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,5,5-trimethylhexanoylperoxy 2-tert-butyl-3,5,5-trimethyl-hexaneperoxoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-tert-butyl-3,5,5-trimethyl-hexaneperoxoic acid 3,5,5-trimethylhexanoylperoxy ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H42O6/c1-15(13-20(3,4)5)12-17(23)25-27-28-26-1 9(24)18(22(9,10)11)16(2)14-21(6,7)8/h15-16,18H,12-14H2,1-11H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QTMXVOKHFZUABD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 8, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "402.29813906" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H42O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "402.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(CC(=O)OOOOC(=O)C(C(C)CC(C)(C)C)C(C)(C)C)CC(C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(CC(=O)OOOOC(=O)C(C(C)CC(C)(C)C)C(C)(C)C)CC(C)(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 711, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "402.29813906" } }, count { heavy-atom 28, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }