PC-Compounds ::= { { id { id cid 58819940 }, 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 }, element { br, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 14, 6, 7, 7, 8, 20, 7, 11, 6, 9, 10, 11, 12, 13, 14, 21, 15, 22, 23, 17, 24, 18, 25, 16, 16, 26, 27, 19, 28, 19, 29, 30 }, order { single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 2923, 10, -3 }, { 26443, 10, -4 }, { 4232, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3232, 10, -3 }, { 3051, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45411, 10, -4 }, { 40455, 10, -4 }, { 24632, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 44523, 10, -4 }, { 28699, 10, -4 }, { 38645, 10, -4 }, { 20277, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 51307, 10, -4 }, { 441, 10, -2 }, { 18466, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 50689, 10, -4 }, { 25055, 10, -4 }, { 41166, 10, -4 } }, y { { -40442, 10, -4 }, { -4565, 10, -4 }, { 13036, 10, -4 }, { 4946, 10, -4 }, { -20442, 10, -4 }, { -10442, 10, -4 }, { 4946, 10, -4 }, { 22172, 10, -4 }, { -25442, 10, -4 }, { -25442, 10, -4 }, { -4565, 10, -4 }, { 23217, 10, -4 }, { 30262, 10, -4 }, { -35442, 10, -4 }, { -35442, 10, -4 }, { -40442, 10, -4 }, { 32352, 10, -4 }, { 39397, 10, -4 }, { 40442, 10, -4 }, { 12388, 10, -4 }, { -22342, 10, -4 }, { -22342, 10, -4 }, { -6481, 10, -4 }, { 18201, 10, -4 }, { 29614, 10, -4 }, { -38542, 10, -4 }, { -46642, 10, -4 }, { 33, 10, -1 }, { 44413, 10, -4 }, { 46106, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 5, 5, 6, 8, 8, 9, 10, 12, 13, 14, 15, 17, 18 }, aid2 { 6, 7, 7, 11, 9, 10, 11, 12, 13, 14, 15, 17, 18, 16, 16, 19, 19 } } } } } }, 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 { 283, 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 3 }, { 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 3 }, { 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 '00000371C07320000010000000000000000000000001600000003060 0000000000000001D000001E0050000001AC0CC19A043DD492C81440A802B47774048288293F42 2409D801AB6CE98E2632C0BDB98D31086CD60358EBB798C8A08E00000010000000000000002000 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 "5-(3-bromophenyl)-N-phenyl-oxazol-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 "5-(3-bromophenyl)-N-phenyl-2-oxazolamine" }, { 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 "5-(3-bromophenyl)-N-phenyl-1,3-oxazol-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 "5-(3-bromophenyl)-N-phenyl-1,3-oxazol-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 "5-(3-bromophenyl)-N-phenyl-1,3-oxazol-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 "[5-(3-bromophenyl)oxazol-2-yl]-phenyl-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/C15H11BrN2O/c16-12-6-4-5-11(9-12)14-10-17-15(19-1 4)18-13-7-2-1-3-8-13/h1-10H,(H,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LPFJLQWYUANFAE-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 { 46, 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 "314.00548" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H11BrN2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "315.16" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)NC2=NC=C(O2)C3=CC(=CC=C3)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)NC2=NC=C(O2)C3=CC(=CC=C3)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 { 381, 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 "314.00548" } }, count { heavy-atom 19, 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 } } }