PC-Compounds ::= { { id { id cid 11567703 }, 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 { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 12, 43, 14, 44, 4, 29, 30, 29, 30, 8, 9, 10, 11, 12, 13, 31, 32, 33, 34, 35, 36, 37, 38, 39, 15, 14, 40, 16, 16, 41, 42, 19, 21, 29, 20, 22, 30, 23, 45, 24, 46, 25, 47, 26, 48, 27, 49, 28, 50, 27, 51, 28, 52, 53, 54 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, 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 { { 5369, 10, -4 }, { 4001, 10, -3 }, { 827, 10, -2 }, { 827, 10, -2 }, { 100021, 10, -4 }, { 6538, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 3269, 10, -3 }, { 1269, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 9136, 10, -3 }, { 7404, 10, -3 }, { 827, 10, -2 }, { 827, 10, -2 }, { 100021, 10, -4 }, { 6538, 10, -3 }, { 827, 10, -2 }, { 827, 10, -2 }, { 100021, 10, -4 }, { 6538, 10, -3 }, { 9136, 10, -3 }, { 7404, 10, -3 }, { 9136, 10, -3 }, { 7404, 10, -3 }, { 2889, 10, -3 }, { 2269, 10, -3 }, { 1649, 10, -3 }, { 3269, 10, -3 }, { 3889, 10, -3 }, { 3269, 10, -3 }, { 1269, 10, -3 }, { 649, 10, -3 }, { 1269, 10, -3 }, { 3672, 10, -3 }, { 866, 10, -3 }, { 2269, 10, -3 }, { 0, 10, 0 }, { 4001, 10, -3 }, { 77331, 10, -4 }, { 8807, 10, -3 }, { 10539, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 8807, 10, -3 }, { 10539, 10, -3 }, { 6001, 10, -3 }, { 9136, 10, -3 }, { 7404, 10, -3 } }, y { { 462, 10, -2 }, { 262, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 562, 10, -2 }, { 462, 10, -2 }, { 662, 10, -2 }, { 562, 10, -2 }, { 562, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 312, 10, -2 }, { 312, 10, -2 }, { 262, 10, -2 }, { 662, 10, -2 }, { 262, 10, -2 }, { 712, 10, -2 }, { 212, 10, -2 }, { 712, 10, -2 }, { 212, 10, -2 }, { 812, 10, -2 }, { 112, 10, -2 }, { 812, 10, -2 }, { 112, 10, -2 }, { 862, 10, -2 }, { 62, 10, -2 }, { 562, 10, -2 }, { 362, 10, -2 }, { 662, 10, -2 }, { 724, 10, -2 }, { 662, 10, -2 }, { 5, 10, 0 }, { 562, 10, -2 }, { 624, 10, -2 }, { 624, 10, -2 }, { 562, 10, -2 }, { 5, 10, 0 }, { 443, 10, -2 }, { 281, 10, -2 }, { 2, 10, 0 }, { 431, 10, -2 }, { 2, 10, 0 }, { 681, 10, -2 }, { 243, 10, -2 }, { 681, 10, -2 }, { 243, 10, -2 }, { 843, 10, -2 }, { 81, 10, -2 }, { 843, 10, -2 }, { 81, 10, -2 }, { 924, 10, -2 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 12, 13, 14, 15, 17, 17, 18, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, aid2 { 12, 13, 15, 14, 16, 16, 19, 21, 20, 22, 23, 24, 25, 26, 27, 28, 27, 28 } } } } } }, 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 { 407, 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 2 }, { 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 6 }, { 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 '00000371E07838000000000000000000000000000000000000003060 C0000000000000015000001A00000C00000E04809800320E80000200880220D208000200002420 000888010608C808263282151280710024C011089987C8C8F08F81000100000800000200020000 100000000000000000'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 "benzoyl benzenecarboperoxoate;2-tert-butylbenzene-1,4-diol" }, { 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 "benzenecarboperoxoic acid benzoyl ester;2-tert-butylbenzene-1,4-diol" }, { 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 "benzoyl benzenecarboperoxoate;2-tert-butylbenzene-1,4-diol" }, { 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 "benzoyl benzenecarboperoxoate;2-tert-butylbenzene-1,4-diol" }, { 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 "2-tert-butylbenzene-1,4-diol;phenylcarbonyl benzenecarboperoxoate" }, { 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 "benzenecarboperoxoic acid benzoyl ester;2-tert-butylhydroquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H10O4.C10H14O2/c15-13(11-7-3-1-4-8-11)17-18-14 (16)12-9-5-2-6-10-12;1-10(2,3)8-6-7(11)4-5-9(8)12/h1-10H;4-6,11-12H,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HTBAVOKSXDKUEF-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "408.15728848" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H24O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "408.4" }, { 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)C1=C(C=CC(=C1)O)O.C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=C C=C2" }, { 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)C1=C(C=CC(=C1)O)O.C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=C C=C2" }, { 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 { 931, 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 "408.15728848" } }, count { heavy-atom 30, 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 2, tautomers -1 } } }