PC-Compounds ::= { { id { id cid 70698658 }, 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 }, element { o, n, n, n, 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, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16 }, aid2 { 9, 5, 6, 11, 8, 9, 20, 7, 11, 7, 9, 8, 12, 10, 13, 14, 17, 18, 19, 15, 21, 16, 22, 23, 24, 25, 16, 26, 27 }, order { double, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 51014, 10, -4 }, { 42354, 10, -4 }, { 59674, 10, -4 }, { 27056, 10, -4 }, { 42354, 10, -4 }, { 51014, 10, -4 }, { 32892, 10, -4 }, { 59674, 10, -4 }, { 51014, 10, -4 }, { 29785, 10, -4 }, { 32892, 10, -4 }, { 50854, 10, -4 }, { 68774, 10, -4 }, { 2, 10, 0 }, { 59834, 10, -4 }, { 68855, 10, -4 }, { 29991, 10, -4 }, { 35923, 10, -4 }, { 30966, 10, -4 }, { 65044, 10, -4 }, { 45449, 10, -4 }, { 74108, 10, -4 }, { 18721, 10, -4 }, { 13933, 10, -4 }, { 21279, 10, -4 }, { 5981, 10, -3 }, { 74236, 10, -4 } }, y { { -22846, 10, -4 }, { 2154, 10, -4 }, { -7846, 10, -4 }, { -2846, 10, -4 }, { -7846, 10, -4 }, { 7154, 10, -4 }, { -10894, 10, -4 }, { 2154, 10, -4 }, { -12846, 10, -4 }, { -20399, 10, -4 }, { 5201, 10, -4 }, { 17569, 10, -4 }, { 7222, 10, -4 }, { -22461, 10, -4 }, { 22846, 10, -4 }, { 17638, 10, -4 }, { -26595, 10, -4 }, { -21272, 10, -4 }, { 11094, 10, -4 }, { -10946, 10, -4 }, { 20606, 10, -4 }, { 406, 10, -3 }, { -16394, 10, -4 }, { -2374, 10, -3 }, { -28528, 10, -4 }, { 29046, 10, -4 }, { 20717, 10, -4 } }, style { annotation { 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, 12, 13, 15 }, aid2 { 5, 6, 11, 8, 9, 7, 11, 7, 9, 8, 12, 13, 15, 16, 16 } } } } } }, 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 { 294, 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 1 }, { 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 '00000371C07320000000000000000000000000000001600000003C40 00000000000058B1C000001E0010000000080881960437D097CC1000A8012573740082802D3712 A009D801B874C888687AC0D9B1942188689402C8C9671800000000000000000000200000000000 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-5H-imidazo[1,5-a]quinoxalin-4-one" }, { 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-5H-imidazo[1,5-a]quinoxalin-4-one" }, { 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-5H-imidazo[1,5-a]quinoxalin-4-one" }, { 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-5H-imidazo[1,5-a]quinoxalin-4-one" }, { 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-5H-imidazo[1,5-a]quinoxalin-4-one" }, { 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-5H-imidazo[1,5-a]quinoxalin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H11N3O/c1-2-8-11-12(16)14-9-5-3-4-6-10(9)15(11 )7-13-8/h3-7H,2H2,1H3,(H,14,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RTVCYOHWBCFBQP-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 { 18, 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 "213.090211983" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H11N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "213.23" }, { 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(=O)NC3=CC=CC=C3N2C=N1" }, { 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(=O)NC3=CC=CC=C3N2C=N1" }, { 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 { 469, 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 "213.090211983" } }, count { heavy-atom 16, 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 } } }