PC-Compounds ::= { { id { id cid 13179773 }, 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 }, element { 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, 1, 2, 2, 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 }, aid2 { 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 }, order { 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 } }, 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 }, conformers { { x { { 3732, 10, -3 }, { 47169, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 53596, 10, -4 }, { 50589, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 3732, 10, -3 }, { 2732, 10, -3 }, { 45981, 10, -4 }, { 60024, 10, -4 }, { 61257, 10, -4 }, { 53597, 10, -4 }, { 54009, 10, -4 }, { 41192, 10, -4 }, { 59986, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 18291, 10, -4 }, { 2056, 10, -3 }, { 2903, 10, -3 }, { 3903, 10, -3 }, { 3676, 10, -3 }, { 28291, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 2732, 10, -3 }, { 2112, 10, -3 }, { 2732, 10, -3 }, { 42881, 10, -4 }, { 5135, 10, -3 }, { 49081, 10, -4 }, { 55275, 10, -4 }, { 6401, 10, -3 }, { 64774, 10, -4 }, { 65242, 10, -4 }, { 66006, 10, -4 }, { 57272, 10, -4 }, { 47397, 10, -4 }, { 53598, 10, -4 }, { 59797, 10, -4 }, { 59835, 10, -4 }, { 5613, 10, -3 }, { 48183, 10, -4 }, { 43312, 10, -4 }, { 35366, 10, -4 }, { 39071, 10, -4 }, { 57865, 10, -4 }, { 65812, 10, -4 }, { 62106, 10, -4 } }, y { { -265, 10, -4 }, { 1471, 10, -4 }, { 4735, 10, -4 }, { -10265, 10, -4 }, { -6189, 10, -4 }, { 10868, 10, -4 }, { 9735, 10, -4 }, { -3925, 10, -4 }, { 13395, 10, -4 }, { -20265, 10, -4 }, { -10265, 10, -4 }, { -15265, 10, -4 }, { -1385, 10, -3 }, { 239, 10, -4 }, { -16189, 10, -4 }, { 20265, 10, -4 }, { 14288, 10, -4 }, { 7448, 10, -4 }, { 15104, 10, -4 }, { 12835, 10, -4 }, { 4365, 10, -4 }, { -825, 10, -4 }, { -9295, 10, -4 }, { -7025, 10, -4 }, { 10295, 10, -4 }, { 18764, 10, -4 }, { 16495, 10, -4 }, { -20265, 10, -4 }, { -26465, 10, -4 }, { -20265, 10, -4 }, { -4065, 10, -4 }, { -10265, 10, -4 }, { -16465, 10, -4 }, { -20634, 10, -4 }, { -18365, 10, -4 }, { -9896, 10, -4 }, { -17835, 10, -4 }, { -18599, 10, -4 }, { -9864, 10, -4 }, { -4511, 10, -4 }, { 4224, 10, -4 }, { 4988, 10, -4 }, { -1619, 10, -3 }, { -22389, 10, -4 }, { -16189, 10, -4 }, { 18145, 10, -4 }, { 26091, 10, -4 }, { 22386, 10, -4 }, { 20114, 10, -4 }, { 16409, 10, -4 }, { 8462, 10, -4 }, { 1622, 10, -4 }, { 5328, 10, -4 }, { 13274, 10, -4 } } } } } }, 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 { 247, 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 0 }, { 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 4 }, { 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 '00000371F07800000000000000000000000000000000000000000000 00000000000000000000001800000000000E008000000200000000008002004000000000002000 000008000000080000020000000000000000000800020000000D00000000000000000000000000 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 "3,4-ditert-butyl-2,2,5,5-tetramethyl-hex-3-ene" }, { 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 "3,4-ditert-butyl-2,2,5,5-tetramethyl-3-hexene" }, { 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 "3,4-ditert-butyl-2,2,5,5-tetramethylhex-3-ene" }, { 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 "3,4-ditert-butyl-2,2,5,5-tetramethylhex-3-ene" }, { 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 "3,4-ditert-butyl-2,2,5,5-tetramethyl-hex-3-ene" }, { 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 "3,4-ditert-butyl-2,2,5,5-tetramethyl-hex-3-ene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H36/c1-15(2,3)13(16(4,5)6)14(17(7,8)9)18(10,11 )12/h1-12H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WXTSAYDLWHISDR-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 { 81, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "252.281701148" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H36" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "252.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)C(=C(C(C)(C)C)C(C)(C)C)C(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(C)(C)C(=C(C(C)(C)C)C(C)(C)C)C(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 { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "252.281701148" } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }