PC-Compounds ::= { { id { id cid 4054 }, 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 }, element { n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 4, 33, 34, 6, 7, 9, 12, 6, 8, 10, 13, 7, 8, 11, 9, 10, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, 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, single, single, single } }, stereo { tetrahedral { center 2, above 6, top 7, bottom 9, below 12, parity any, type tetrahedral }, tetrahedral { center 3, above 6, top 8, bottom 10, below 13, 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, 33, 34 }, conformers { { x { { 3673, 10, -3 }, { 45092, 10, -4 }, { 28368, 10, -4 }, { 3673, 10, -3 }, { 29819, 10, -4 }, { 3673, 10, -3 }, { 45092, 10, -4 }, { 28368, 10, -4 }, { 38876, 10, -4 }, { 2, 10, 0 }, { 29819, 10, -4 }, { 52163, 10, -4 }, { 21297, 10, -4 }, { 28478, 10, -4 }, { 3303, 10, -3 }, { 4043, 10, -3 }, { 51198, 10, -4 }, { 47212, 10, -4 }, { 26247, 10, -4 }, { 22262, 10, -4 }, { 35782, 10, -4 }, { 44127, 10, -4 }, { 15188, 10, -4 }, { 18068, 10, -4 }, { 26383, 10, -4 }, { 23885, 10, -4 }, { 47779, 10, -4 }, { 56547, 10, -4 }, { 56547, 10, -4 }, { 25681, 10, -4 }, { 16913, 10, -4 }, { 16913, 10, -4 }, { 42099, 10, -4 }, { 31361, 10, -4 } }, y { { 15251, 10, -4 }, { -9232, 10, -4 }, { -9232, 10, -4 }, { 5251, 10, -4 }, { -13583, 10, -4 }, { -1226, 10, -3 }, { 423, 10, -4 }, { 423, 10, -4 }, { -18351, 10, -4 }, { -1406, 10, -3 }, { -313, 10, -3 }, { -16303, 10, -4 }, { -2161, 10, -4 }, { -19636, 10, -4 }, { -17235, 10, -4 }, { -17235, 10, -4 }, { -653, 10, -4 }, { 6249, 10, -4 }, { 6249, 10, -4 }, { -653, 10, -4 }, { -23724, 10, -4 }, { -21647, 10, -4 }, { -10151, 10, -4 }, { -19951, 10, -4 }, { 203, 10, -3 }, { -4925, 10, -4 }, { -20687, 10, -4 }, { -20687, 10, -4 }, { -11919, 10, -4 }, { 2223, 10, -4 }, { 2223, 10, -4 }, { -6545, 10, -4 }, { 18351, 10, -4 }, { 18351, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 2, 3 }, aid2 { 12, 13 } } } } } }, 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 { 24, 10, 1 } }, { 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 '00000371E07200000000000000000000000000000000000000003060 C1800000000000000000001C00100000000F888100000200004000000000000000000000000000 000000000000000000020080000000000010000000011080C00F00000000000000000000048000 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 "3,5-dimethyladamantan-1-amine" }, { 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 "3,5-dimethyl-1-adamantanamine" }, { 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 "3,5-dimethyladamantan-1-amine" }, { 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 "3,5-dimethyladamantan-1-amine" }, { 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 "3,5-dimethyladamantan-1-amine" }, { 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 "(3,5-dimethyl-1-adamantyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9 H,3-8,13H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BUGYDGFZZOZRHP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 33, 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 "179.167399674" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H21N" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "179.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC12CC3CC(C1)(CC(C3)(C2)N)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC12CC3CC(C1)(CC(C3)(C2)N)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 { 26, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "179.167399674" } }, count { heavy-atom 13, 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 } } }