PC-Compound ::= { id { id cid 70698659 }, 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 { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 12, 5, 7, 14, 6, 12, 20, 13, 14, 6, 8, 11, 12, 13, 9, 18, 10, 15, 11, 16, 19, 17, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, order { double, single, single, single, single, single, single, single, double, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, 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 { { 43958, 10, -4 }, { 35298, 10, -4 }, { 52619, 10, -4 }, { 2, 10, 0 }, { 43958, 10, -4 }, { 52619, 10, -4 }, { 35298, 10, -4 }, { 43798, 10, -4 }, { 52778, 10, -4 }, { 61799, 10, -4 }, { 61719, 10, -4 }, { 43958, 10, -4 }, { 25836, 10, -4 }, { 25836, 10, -4 }, { 5274, 10, -3 }, { 70479, 10, -4 }, { 22729, 10, -4 }, { 38393, 10, -4 }, { 67052, 10, -4 }, { 57988, 10, -4 }, { 2391, 10, -3 }, { 5894, 10, -3 }, { 52716, 10, -4 }, { 4654, 10, -3 }, { 73558, 10, -4 }, { 7586, 10, -3 }, { 67399, 10, -4 }, { 16836, 10, -4 }, { 20803, 10, -4 }, { 28623, 10, -4 } }, y { { -27846, 10, -4 }, { -2846, 10, -4 }, { -12846, 10, -4 }, { -7846, 10, -4 }, { 2154, 10, -4 }, { -2846, 10, -4 }, { -12846, 10, -4 }, { 12569, 10, -4 }, { 17846, 10, -4 }, { 12638, 10, -4 }, { 2222, 10, -4 }, { -17846, 10, -4 }, { -15894, 10, -4 }, { 201, 10, -4 }, { 27846, 10, -4 }, { 17605, 10, -4 }, { -25399, 10, -4 }, { 15607, 10, -4 }, { -94, 10, -3 }, { -15946, 10, -4 }, { 6094, 10, -4 }, { 2787, 10, -3 }, { 34046, 10, -4 }, { 27822, 10, -4 }, { 12224, 10, -4 }, { 20684, 10, -4 }, { 22986, 10, -4 }, { -23473, 10, -4 }, { -31292, 10, -4 }, { -27325, 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, 7, 7, 8, 9, 10 }, aid2 { 5, 7, 14, 6, 12, 13, 14, 6, 8, 11, 12, 13, 9, 10, 11 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 333, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371C07320000000000000000000000000000001600000003C4000 000000000058B1C000001E00100000000C08819E0437D097CC1000A8032573740082802D3712A0 01D801B874C888687AC0D9B1942188689402C8C9671080800E8800004000100020100000800020 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3,7,8-trimethyl-5H-imidazo[1,5-a]quinoxalin-4-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3,7,8-trimethyl-5H-imidazo[1,5-a]quinoxalin-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3,7,8-trimethyl-5H-imidazo[1,5-a]quinoxalin-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3,7,8-trimethyl-5H-imidazo[1,5-a]quinoxalin-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3,7,8-trimethyl-5H-imidazo[1,5-a]quinoxalin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C13H13N3O/c1-7-4-10-11(5-8(7)2)16-6-14-9(3)12(16)13 (17)15-10/h4-6H,1-3H3,(H,15,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "DOIBIUQAYBEFLW-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 227105862, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C13H13N3O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 22726182, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=CC2=C(C=C1C)N3C=NC(=C3C(=O)N2)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=CC2=C(C=C1C)N3C=NC(=C3C(=O)N2)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 469, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 227105862, 10, -6 } } }, count { heavy-atom 17, 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 2 } }