PC-Compounds ::= { { id { id cid 70698650 }, 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 }, element { n, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 4, 6, 10, 7, 8, 5, 10, 5, 7, 9, 8, 12, 11, 13, 14, 22, 23, 24, 16, 17, 15, 25, 18, 26, 27, 28, 29, 18, 30, 19, 31, 20, 32, 33, 21, 34, 21, 35, 36 }, order { single, single, single, double, single, single, double, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 42354, 10, -4 }, { 59674, 10, -4 }, { 27056, 10, -4 }, { 42354, 10, -4 }, { 32892, 10, -4 }, { 51014, 10, -4 }, { 51014, 10, -4 }, { 59674, 10, -4 }, { 29785, 10, -4 }, { 32892, 10, -4 }, { 51014, 10, -4 }, { 50854, 10, -4 }, { 68774, 10, -4 }, { 2, 10, 0 }, { 59834, 10, -4 }, { 42354, 10, -4 }, { 59674, 10, -4 }, { 68855, 10, -4 }, { 42354, 10, -4 }, { 59674, 10, -4 }, { 51014, 10, -4 }, { 29991, 10, -4 }, { 35923, 10, -4 }, { 30966, 10, -4 }, { 45449, 10, -4 }, { 74108, 10, -4 }, { 18721, 10, -4 }, { 13933, 10, -4 }, { 21279, 10, -4 }, { 5981, 10, -3 }, { 36984, 10, -4 }, { 65044, 10, -4 }, { 74236, 10, -4 }, { 36984, 10, -4 }, { 65044, 10, -4 }, { 51014, 10, -4 } }, y { { 12154, 10, -4 }, { 2154, 10, -4 }, { 7154, 10, -4 }, { 2154, 10, -4 }, { -894, 10, -4 }, { 17154, 10, -4 }, { -2846, 10, -4 }, { 12154, 10, -4 }, { -10399, 10, -4 }, { 15201, 10, -4 }, { -12846, 10, -4 }, { 27569, 10, -4 }, { 17222, 10, -4 }, { -12461, 10, -4 }, { 32846, 10, -4 }, { -17846, 10, -4 }, { -17846, 10, -4 }, { 27638, 10, -4 }, { -27846, 10, -4 }, { -27846, 10, -4 }, { -32846, 10, -4 }, { -16595, 10, -4 }, { -11272, 10, -4 }, { 21094, 10, -4 }, { 30606, 10, -4 }, { 1406, 10, -3 }, { -6394, 10, -4 }, { -1374, 10, -3 }, { -18528, 10, -4 }, { 39046, 10, -4 }, { -14746, 10, -4 }, { -14746, 10, -4 }, { 30717, 10, -4 }, { -30946, 10, -4 }, { -30946, 10, -4 }, { -39046, 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 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 6, 6, 8, 11, 11, 12, 13, 15, 16, 17, 19, 20 }, aid2 { 4, 6, 10, 7, 8, 5, 10, 5, 7, 8, 12, 13, 16, 17, 15, 18, 18, 19, 20, 21, 21 } } } } } }, 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 { 352, 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 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 "2021.05.07" }, value binary '00000371C07B00000000000000000000000000000001600000003C60 80000000000058B1F400001C00000000000C08811E0437D0B70C1800A0032463640082802D3112 A009D8203874988868E2C0D9D1942408688002C8C8271080C00E00000000000000200000000000 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 "3-ethyl-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 "3-ethyl-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 "3-ethyl-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 "3-ethyl-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 "3-ethyl-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 "3-ethyl-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/C18H15N3/c1-2-14-18-17(13-8-4-3-5-9-13)20-15-10-6 -7-11-16(15)21(18)12-19-14/h3-12H,2H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HTPYNMBXWRVBHY-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 { 47, 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 "273.126597491" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H15N3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "273.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C2C(=NC3=CC=CC=C3N2C=N1)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C2C(=NC3=CC=CC=C3N2C=N1)C4=CC=CC=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 "273.126597491" } }, count { heavy-atom 21, 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 } } }