PC-Compounds ::= { { id { id cid 8424 }, 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 }, element { o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10 }, aid2 { 9, 25, 3, 4, 10, 5, 7, 11, 6, 8, 12, 6, 13, 14, 15, 16, 9, 17, 18, 9, 19, 20, 21, 22, 23, 24 }, 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 } }, stereo { tetrahedral { center 3, above 2, top 5, bottom 7, below 11, parity any, type tetrahedral }, tetrahedral { center 4, above 2, top 6, bottom 8, 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 }, conformers { { x { { 21077, 10, -4 }, { 46196, 10, -4 }, { 53562, 10, -4 }, { 50974, 10, -4 }, { 67552, 10, -4 }, { 64963, 10, -4 }, { 3323, 10, -3 }, { 38764, 10, -4 }, { 30473, 10, -4 }, { 41196, 10, -4 }, { 57256, 10, -4 }, { 51802, 10, -4 }, { 73491, 10, -4 }, { 69501, 10, -4 }, { 63014, 10, -4 }, { 70903, 10, -4 }, { 33179, 10, -4 }, { 27087, 10, -4 }, { 34706, 10, -4 }, { 4293, 10, -3 }, { 25939, 10, -4 }, { 46566, 10, -4 }, { 38096, 10, -4 }, { 35827, 10, -4 }, { 2, 10, 0 } }, y { { -14262, 10, -4 }, { 11708, 10, -4 }, { 1882, 10, -4 }, { -7777, 10, -4 }, { -3206, 10, -4 }, { -12866, 10, -4 }, { -123, 10, -3 }, { -16434, 10, -4 }, { -10842, 10, -4 }, { 20368, 10, -4 }, { 6862, 10, -4 }, { -13922, 10, -4 }, { -4984, 10, -4 }, { 2679, 10, -4 }, { -18751, 10, -4 }, { -14643, 10, -4 }, { 497, 10, -3 }, { -392, 10, -4 }, { -21121, 10, -4 }, { -21025, 10, -4 }, { -6614, 10, -4 }, { 23468, 10, -4 }, { 25738, 10, -4 }, { 17268, 10, -4 }, { -20368, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 3, 4 }, aid2 { 5, 6 } } } } } }, 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 { 123, 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 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 '00000371C07220000000000000000000000000000001600000002C00 00000600000000000000001E0000080000083CE180060200030002000000000000000000000000 0000000008000000100200800004400006000080000190C0200000000000000000000000000000 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 "8-methyl-8-azabicyclo[3.2.1]octan-3-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 "8-methyl-8-azabicyclo[3.2.1]octan-3-ol" }, { 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 "8-methyl-8-azabicyclo[3.2.1]octan-3-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 "8-methyl-8-azabicyclo[3.2.1]octan-3-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 "8-methyl-8-azabicyclo[3.2.1]octan-3-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 "8-methyl-8-azabicyclo[3.2.1]octan-3-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/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2, 1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CYHOMWAPJJPNMW-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 { 8, 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 "141.115364102" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C8H15NO" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "141.21" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2CCC1CC(C2)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2CCC1CC(C2)O" }, { 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 { 235, 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 "141.115364102" } }, count { heavy-atom 10, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }