PC-Compounds ::= { { id { id cid 5024764 }, 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 }, element { o, o, 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, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 10, 52, 13, 53, 6, 13, 14, 15, 7, 16, 17, 18, 8, 19, 20, 21, 9, 22, 23, 10, 11, 10, 12, 11, 12, 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 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 } }, 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 }, conformers { { x { { 2866, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 73301, 10, -4 }, { 53301, 10, -4 }, { 45981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 73301, 10, -4 }, { 79501, 10, -4 }, { 73301, 10, -4 }, { 53301, 10, -4 }, { 47101, 10, -4 }, { 53301, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 55981, 10, -4 }, { 62181, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 29781, 10, -4 }, { 35981, 10, -4 }, { 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 }, { 2866, 10, -3 }, { 71962, 10, -4 } }, y { { 156, 10, -2 }, { -294, 10, -2 }, { -144, 10, -2 }, { 256, 10, -2 }, { -44, 10, -2 }, { -44, 10, -2 }, { 156, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { 106, 10, -2 }, { 106, 10, -2 }, { -44, 10, -2 }, { -244, 10, -2 }, { -144, 10, -2 }, { -144, 10, -2 }, { 356, 10, -2 }, { 256, 10, -2 }, { 256, 10, -2 }, { -94, 10, -2 }, { -1306, 10, -3 }, { 426, 10, -3 }, { -5477, 10, -4 }, { 1426, 10, -4 }, { 137, 10, -2 }, { -106, 10, -2 }, { -23323, 10, -4 }, { -30226, 10, -4 }, { -206, 10, -2 }, { -144, 10, -2 }, { -82, 10, -2 }, { -82, 10, -2 }, { -144, 10, -2 }, { -206, 10, -2 }, { 356, 10, -2 }, { 418, 10, -2 }, { 356, 10, -2 }, { 194, 10, -2 }, { 256, 10, -2 }, { 318, 10, -2 }, { 318, 10, -2 }, { 256, 10, -2 }, { 194, 10, -2 }, { -4031, 10, -4 }, { -125, 10, -2 }, { -14769, 10, -4 }, { -1616, 10, -3 }, { -1843, 10, -3 }, { -996, 10, -3 }, { 736, 10, -3 }, { 963, 10, -3 }, { 116, 10, -3 }, { 218, 10, -2 }, { -356, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9 }, aid2 { 10, 11, 10, 12, 11, 12 } } } } } }, 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 { 309, 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 2 }, { 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 5 }, { 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 '00000371F07830000000000000000000000000000000000000003000 00000000000000010000001A00000800000E04A098023206800002008002204200000200002020 0000880004088808362282111280700024C01108980780C0E00FA0000200000800004000040000 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 "2,6-ditert-butyl-4-(3-hydroxy-2,2-dimethyl-propyl)phenol" }, { 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 "2,6-ditert-butyl-4-(3-hydroxy-2,2-dimethylpropyl)phenol" }, { 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 "2,6-ditert-butyl-4-(3-hydroxy-2,2-dimethylpropyl)ph enol" }, { 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 "2,6-ditert-butyl-4-(3-hydroxy-2,2-dimethylpropyl)phenol" }, { 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 "2,6-ditert-butyl-4-(2,2-dimethyl-3-oxidanyl-propyl)phenol" }, { 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 "2,6-ditert-butyl-4-(3-hydroxy-2,2-dimethyl-propyl)phenol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H32O2/c1-17(2,3)14-9-13(11-19(7,8)12-20)10-15( 16(14)21)18(4,5)6/h9-10,20-21H,11-12H2,1-8H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XLWJPQQFJNGUPA-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 { 57, 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 "292.240230259" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H32O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "292.5" }, { 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)C1=CC(=CC(=C1O)C(C)(C)C)CC(C)(C)CO" }, { 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=CC(=CC(=C1O)C(C)(C)C)CC(C)(C)CO" }, { 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 { 405, 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 "292.240230259" } }, count { heavy-atom 21, 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 } } }