PC-Compound ::= { id { id cid 24667 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 15, 25, 17, 51, 19, 26, 21, 55, 7, 9, 10, 11, 8, 12, 13, 14, 15, 16, 17, 18, 28, 29, 30, 31, 32, 33, 27, 34, 35, 42, 43, 44, 39, 40, 41, 36, 37, 38, 20, 21, 45, 22, 19, 46, 24, 23, 47, 23, 24, 48, 49, 50, 52, 53, 54, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, 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, 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, 55, 56, 57, 58 }, conformers { { x { { 1403, 10, -3 }, { 6599, 10, -4 }, { 41241, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 2392, 10, -3 }, { 3135, 10, -3 }, { 2392, 10, -3 }, { 3135, 10, -3 }, { 4135, 10, -3 }, { 2135, 10, -3 }, { 2392, 10, -3 }, { 3392, 10, -3 }, { 1392, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 1526, 10, -3 }, { 3258, 10, -3 }, { 3258, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 1526, 10, -3 }, { 3135, 10, -3 }, { 2392, 10, -3 }, { 5369, 10, -4 }, { 41241, 10, -4 }, { 2135, 10, -3 }, { 3755, 10, -3 }, { 3135, 10, -3 }, { 2515, 10, -3 }, { 4135, 10, -3 }, { 4755, 10, -3 }, { 4135, 10, -3 }, { 1515, 10, -3 }, { 2135, 10, -3 }, { 1392, 10, -3 }, { 772, 10, -3 }, { 1392, 10, -3 }, { 3392, 10, -3 }, { 4012, 10, -3 }, { 3392, 10, -3 }, { 3012, 10, -3 }, { 2392, 10, -3 }, { 1772, 10, -3 }, { 4538, 10, -3 }, { 3795, 10, -3 }, { 1732, 10, -3 }, { 989, 10, -3 }, { 3135, 10, -3 }, { 2392, 10, -3 }, { 123, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 48671, 10, -4 }, { 3504, 10, -3 }, { 41241, 10, -4 }, { 4744, 10, -3 } }, y { { 262, 10, -2 }, { 1086, 10, -2 }, { 886, 10, -2 }, { 62, 10, -2 }, { 362, 10, -2 }, { 1186, 10, -2 }, { 262, 10, -2 }, { 1086, 10, -2 }, { 462, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 1286, 10, -2 }, { 1186, 10, -2 }, { 1186, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 1036, 10, -2 }, { 1036, 10, -2 }, { 936, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 936, 10, -2 }, { 62, 10, -2 }, { 886, 10, -2 }, { 212, 10, -2 }, { 786, 10, -2 }, { 424, 10, -2 }, { 462, 10, -2 }, { 524, 10, -2 }, { 462, 10, -2 }, { 3, 10, 0 }, { 362, 10, -2 }, { 424, 10, -2 }, { 362, 10, -2 }, { 3, 10, 0 }, { 1248, 10, -2 }, { 1186, 10, -2 }, { 1124, 10, -2 }, { 1124, 10, -2 }, { 1186, 10, -2 }, { 1248, 10, -2 }, { 1286, 10, -2 }, { 1348, 10, -2 }, { 1286, 10, -2 }, { 243, 10, -2 }, { 1067, 10, -2 }, { 81, 10, -2 }, { 905, 10, -2 }, { 0, 10, 0 }, { 824, 10, -2 }, { 1055, 10, -2 }, { 26569, 10, -4 }, { 181, 10, -2 }, { 15831, 10, -4 }, { 0, 10, 0 }, { 786, 10, -2 }, { 724, 10, -2 }, { 786, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 15, 16, 17, 18, 19, 20, 21, 22 }, aid2 { 15, 16, 17, 18, 20, 21, 22, 19, 24, 23, 23, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 32, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F0783800000000000000000000000000000000000000306000 000000000000014000001A00000800000E04809802320680000600800220420000020800202000 0888000608880C262286311A80702024C01108B807C0C0F00F8100010000080000020002000010 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-tert-butyl-4-methoxy-phenol;3-tert-butyl-4-methoxy-phenol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-tert-butyl-4-methoxyphenol;3-tert-butyl-4-methoxyphenol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-tert-butyl-4-methoxyphenol;3-tert-butyl-4-methoxyphenol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-tert-butyl-4-methoxy-phenol;3-tert-butyl-4-methoxy-phenol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-tert-butyl-4-methoxy-phenol;3-tert-butyl-4-methoxy-phenol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/2C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12;1-11(2,3 )9-7-8(12)5-6-10(9)13-4/h2*5-7,12H,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "CZBZUDVBLSSABA-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 36023006, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C22H32O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 36048708, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)(C)C1=C(C=CC(=C1)O)OC.CC(C)(C)C1=C(C=CC(=C1)OC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)(C)C1=C(C=CC(=C1)O)OC.CC(C)(C)C1=C(C=CC(=C1)OC)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 589, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 36023006, 10, -5 } } }, count { heavy-atom 26, 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 8 } }