PC-Compounds ::= { { id { id cid 16913 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 5, 32, 3, 5, 7, 9, 4, 10, 11, 6, 8, 13, 6, 12, 14, 15, 8, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, order { 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 2, above 3, top 5, bottom 7, below 9, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 6, bottom 8, below 13, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 2, bottom 6, below 12, 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 }, conformers { { x { { 25314, 10, -4 }, { 47788, 10, -4 }, { 4301, 10, -3 }, { 50376, 10, -4 }, { 34061, 10, -4 }, { 3064, 10, -3 }, { 61777, 10, -4 }, { 64365, 10, -4 }, { 452, 10, -2 }, { 44055, 10, -4 }, { 33874, 10, -4 }, { 35969, 10, -4 }, { 50236, 10, -4 }, { 28697, 10, -4 }, { 24783, 10, -4 }, { 59828, 10, -4 }, { 67717, 10, -4 }, { 70305, 10, -4 }, { 66315, 10, -4 }, { 39211, 10, -4 }, { 43595, 10, -4 }, { 51188, 10, -4 }, { 50221, 10, -4 }, { 44703, 10, -4 }, { 37889, 10, -4 }, { 36396, 10, -4 }, { 2821, 10, -3 }, { 31352, 10, -4 }, { 29883, 10, -4 }, { 37152, 10, -4 }, { 42055, 10, -4 }, { 2, 10, 0 } }, y { { -17615, 10, -4 }, { -6847, 10, -4 }, { 12638, 10, -4 }, { 2812, 10, -4 }, { -12767, 10, -4 }, { -337, 10, -3 }, { -11935, 10, -4 }, { -2276, 10, -4 }, { -16506, 10, -4 }, { 22584, 10, -4 }, { 16706, 10, -4 }, { -22584, 10, -4 }, { -3386, 10, -4 }, { 2517, 10, -4 }, { -5402, 10, -4 }, { -17821, 10, -4 }, { -13713, 10, -4 }, { -4054, 10, -4 }, { 361, 10, -3 }, { -14902, 10, -4 }, { -22495, 10, -4 }, { -18111, 10, -4 }, { 21936, 10, -4 }, { 2875, 10, -3 }, { 23232, 10, -4 }, { 2237, 10, -3 }, { 19228, 10, -4 }, { 11042, 10, -4 }, { -23767, 10, -4 }, { -2867, 10, -3 }, { -214, 10, -2 }, { -14422, 10, -4 } }, style { annotation { wavy, wavy, wavy }, aid1 { 2, 4, 5 }, aid2 { 9, 8, 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 { 221, 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 1 }, { 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 1 }, { 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 0 }, { 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 '00000371E07020000000000000000000000000000001830000003000 00000000000000000000001A00000800000F448080000200000002000000000000000000000000 0000000000000000000200000000400004000000000180C0F00F80000000000000008000060000 30000180000C000000'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 "1,2,7,7-tetramethylnorbornan-2-ol" }, { 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 "1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanol" }, { 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 "1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol" }, { 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 "1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol" }, { 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 "1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol" }, { 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 "1,2,7,7-tetramethylnorbornan-2-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5- 7H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LFYXNXGVLGKVCJ-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 { 27, 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 "168.151415257" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C11H20O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "168.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(C2CCC1(C(C2)(C)O)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 "CC1(C2CCC1(C(C2)(C)O)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 { 202, 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 "168.151415257" } }, count { heavy-atom 12, 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 } } }