PC-Compounds ::= { { id { id cid 4660557 }, 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 }, element { br, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 18, 7, 13, 34, 7, 8, 9, 19, 7, 10, 11, 20, 8, 10, 12, 21, 9, 11, 12, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 14, 15, 16, 35, 17, 36, 18, 37, 18, 38 }, 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, double, single, single, single, double, single, double, 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 }, conformers { { x { { 908, 10, -2 }, { 52163, 10, -4 }, { 3673, 10, -3 }, { 45092, 10, -4 }, { 29819, 10, -4 }, { 28368, 10, -4 }, { 45092, 10, -4 }, { 29819, 10, -4 }, { 28368, 10, -4 }, { 38876, 10, -4 }, { 3673, 10, -3 }, { 2, 10, 0 }, { 61822, 10, -4 }, { 68893, 10, -4 }, { 6441, 10, -3 }, { 78552, 10, -4 }, { 7407, 10, -3 }, { 81141, 10, -4 }, { 3673, 10, -3 }, { 51016, 10, -4 }, { 28478, 10, -4 }, { 33444, 10, -4 }, { 5082, 10, -3 }, { 26383, 10, -4 }, { 23885, 10, -4 }, { 26247, 10, -4 }, { 22262, 10, -4 }, { 35782, 10, -4 }, { 44127, 10, -4 }, { 3303, 10, -3 }, { 4043, 10, -3 }, { 15188, 10, -4 }, { 18068, 10, -4 }, { 50558, 10, -4 }, { 67288, 10, -4 }, { 60026, 10, -4 }, { 82936, 10, -4 }, { 75674, 10, -4 } }, y { { -424, 10, -4 }, { 9928, 10, -4 }, { 7685, 10, -4 }, { -6798, 10, -4 }, { -11149, 10, -4 }, { -6798, 10, -4 }, { 2857, 10, -4 }, { -696, 10, -4 }, { 2857, 10, -4 }, { -15917, 10, -4 }, { -9826, 10, -4 }, { -11626, 10, -4 }, { 734, 10, -3 }, { 14411, 10, -4 }, { -2319, 10, -4 }, { 11823, 10, -4 }, { -4907, 10, -4 }, { 2164, 10, -4 }, { 13885, 10, -4 }, { -8625, 10, -4 }, { -17202, 10, -4 }, { -3238, 10, -4 }, { 485, 10, -4 }, { 4464, 10, -4 }, { -2491, 10, -4 }, { 8683, 10, -4 }, { 1781, 10, -4 }, { -2129, 10, -3 }, { -19213, 10, -4 }, { -14801, 10, -4 }, { -14801, 10, -4 }, { -7717, 10, -4 }, { -17517, 10, -4 }, { 15917, 10, -4 }, { 204, 10, -2 }, { -6703, 10, -4 }, { 16207, 10, -4 }, { -10896, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 15, 16, 17 }, aid2 { 14, 15, 16, 17, 18, 18 } } } } } }, 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 { 28, 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 2 }, { 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 '00000371E07A00000010000000000000000000000000000000003060 C1830000000000010000001C0050000001AD28C1100430C082C000008000244240008200002102 040888800864A8082022C09191842008609000C8CA171080C00E00002000000000001000440000 040000000000000000'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 "N-(4-bromophenyl)adamantan-2-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 "N-(4-bromophenyl)-2-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 "N-(4-bromophenyl)adamantan-2-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 "N-(4-bromophenyl)adamantan-2-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 "N-(4-bromophenyl)adamantan-2-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 "2-adamantyl-(4-bromophenyl)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/C16H20BrN/c17-14-1-3-15(4-2-14)18-16-12-6-10-5-11 (8-12)9-13(16)7-10/h1-4,10-13,16,18H,5-9H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LWJALJDRFBXHKX-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "305.07791" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H20BrN" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "306.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2CC3CC1CC(C2)C3NC4=CC=C(C=C4)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2CC3CC1CC(C2)C3NC4=CC=C(C=C4)Br" }, { 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 { 12, 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 "305.07791" } }, count { heavy-atom 18, 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 } } }