PC-Compounds ::= { { id { id cid 70698648 }, 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, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 14, 5, 6, 10, 7, 8, 10, 11, 7, 11, 8, 12, 9, 13, 16, 17, 21, 22, 14, 23, 15, 24, 15, 25, 18, 26, 19, 27, 20, 28, 20, 29, 30 }, order { single, single, single, single, double, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, 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 { { 5274, 10, -3 }, { 35298, 10, -4 }, { 52619, 10, -4 }, { 2, 10, 0 }, { 35298, 10, -4 }, { 43958, 10, -4 }, { 43958, 10, -4 }, { 52619, 10, -4 }, { 43958, 10, -4 }, { 25836, 10, -4 }, { 25836, 10, -4 }, { 43798, 10, -4 }, { 61719, 10, -4 }, { 52778, 10, -4 }, { 61799, 10, -4 }, { 35298, 10, -4 }, { 52619, 10, -4 }, { 35298, 10, -4 }, { 52619, 10, -4 }, { 43958, 10, -4 }, { 2391, 10, -3 }, { 2391, 10, -3 }, { 38393, 10, -4 }, { 67052, 10, -4 }, { 6718, 10, -3 }, { 29929, 10, -4 }, { 57988, 10, -4 }, { 29929, 10, -4 }, { 57988, 10, -4 }, { 43958, 10, -4 } }, y { { 37846, 10, -4 }, { 7154, 10, -4 }, { -2846, 10, -4 }, { 2154, 10, -4 }, { -2846, 10, -4 }, { 12154, 10, -4 }, { -7846, 10, -4 }, { 7154, 10, -4 }, { -17846, 10, -4 }, { 10201, 10, -4 }, { -5894, 10, -4 }, { 22569, 10, -4 }, { 12222, 10, -4 }, { 27846, 10, -4 }, { 22638, 10, -4 }, { -22846, 10, -4 }, { -22846, 10, -4 }, { -32846, 10, -4 }, { -32846, 10, -4 }, { -37846, 10, -4 }, { 16094, 10, -4 }, { -11787, 10, -4 }, { 25606, 10, -4 }, { 906, 10, -3 }, { 25718, 10, -4 }, { -19746, 10, -4 }, { -19746, 10, -4 }, { -35946, 10, -4 }, { -35946, 10, -4 }, { -44046, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 8, 9, 9, 12, 13, 14, 16, 17, 18, 19 }, aid2 { 5, 6, 10, 7, 8, 10, 11, 7, 11, 8, 12, 13, 16, 17, 14, 15, 15, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 345, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { 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 "2021.05.07" }, value binary '00000371C07B00000010000000000000000000000001600000003C60 80000000000058B1F400001C0040000001AC08C11E043DD0B70C1800A0033467640082802D3112 A409D8203874B88868E2C0D9D1942408688002C8CA371080800E00002000010000200000400002 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-bromo-4-phenyl-imidazo[1,5-a]quinoxaline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-bromo-4-phenylimidazo[1,5-a]quinoxaline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-bromo-4-phenylimidazo[1,5-a]quinoxaline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-bromo-4-phenylimidazo[1,5-a]quinoxaline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-bromanyl-4-phenyl-imidazo[1,5-a]quinoxaline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-bromo-4-phenyl-imidazo[1,5-a]quinoxaline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H10BrN3/c17-12-6-7-13-14(8-12)20-10-18-9-15(20 )16(19-13)11-4-2-1-3-5-11/h1-10H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OJVRTLOTCYQCCB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "323.00581" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H10BrN3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "324.17" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)N4C2=CN=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)N4C2=CN=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 302, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "323.00581" } }, count { heavy-atom 20, 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 } } }