PC-Compounds ::= { { id { id cid 56695056 }, 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, 37, 38, 39, 40, 41 }, element { o, n, n, n, c, c, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 5, 9, 11, 6, 12, 18, 40, 41, 6, 8, 13, 8, 10, 15, 27, 16, 25, 26, 13, 17, 12, 14, 28, 18, 20, 19, 29, 30, 31, 32, 21, 33, 22, 21, 35, 23, 34, 36, 24, 37, 24, 38, 39 }, order { double, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, double, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 81962, 10, -4 }, { 6426, 10, -3 }, { 6426, 10, -3 }, { 73244, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 64144, 10, -4 }, { 38, 10, -1 }, { 73321, 10, -4 }, { 73321, 10, -4 }, { 4666, 10, -3 }, { 81962, 10, -4 }, { 29061, 10, -4 }, { 72746, 10, -4 }, { 29061, 10, -4 }, { 81923, 10, -4 }, { 2, 10, 0 }, { 90641, 10, -4 }, { 2, 10, 0 }, { 90564, 10, -4 }, { 99282, 10, -4 }, { 99243, 10, -4 }, { 61957, 10, -4 }, { 58051, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 29132, 10, -4 }, { 75908, 10, -4 }, { 78079, 10, -4 }, { 69584, 10, -4 }, { 29132, 10, -4 }, { 90665, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 9054, 10, -3 }, { 104663, 10, -4 }, { 104601, 10, -4 }, { 7322, 10, -3 }, { 67886, 10, -4 } }, y { { 13223, 10, -4 }, { 13328, 10, -4 }, { -7366, 10, -4 }, { -22227, 10, -4 }, { 7981, 10, -4 }, { -2019, 10, -4 }, { 7981, 10, -4 }, { 12981, 10, -4 }, { 23327, 10, -4 }, { -2019, 10, -4 }, { 8189, 10, -4 }, { -2227, 10, -4 }, { -7019, 10, -4 }, { -726, 10, -3 }, { 13328, 10, -4 }, { 28427, 10, -4 }, { -7366, 10, -4 }, { -1726, 10, -3 }, { 8189, 10, -4 }, { -2294, 10, -4 }, { -2227, 10, -4 }, { -22294, 10, -4 }, { -7327, 10, -4 }, { -17327, 10, -4 }, { 29128, 10, -4 }, { 2218, 10, -3 }, { 19181, 10, -4 }, { -13219, 10, -4 }, { 19527, 10, -4 }, { 23094, 10, -4 }, { 31589, 10, -4 }, { 3376, 10, -3 }, { -13565, 10, -4 }, { 3906, 10, -4 }, { 1131, 10, -3 }, { -5348, 10, -4 }, { -28494, 10, -4 }, { -4248, 10, -4 }, { -20448, 10, -4 }, { -28427, 10, -4 }, { -19106, 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, aromatic }, aid1 { 2, 2, 3, 3, 5, 5, 6, 7, 7, 7, 10, 10, 11, 14, 14, 15, 17, 18, 19, 20, 22, 23 }, aid2 { 5, 11, 6, 12, 6, 8, 13, 8, 10, 15, 13, 17, 12, 18, 20, 19, 21, 22, 21, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 517, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B20000000000000000000000000000000000000003060 C1000000000000C15400001E00100000000C08C1980432C0C3400000A803257254008200002102 000888012874980860B2C09591942008609600C8C8071C88808E88000040001200201000008000 240040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-aminophenyl)-4-ethyl-benzo[g]quinoxalin-3-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-aminophenyl)-4-ethyl-3-benzo[g]quinoxalinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-aminophenyl)-4-ethylbenzo[g]quinoxalin-3-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-aminophenyl)-4-ethylbenzo[g]quinoxalin-3-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-aminophenyl)-4-ethyl-benzo[g]quinoxalin-3-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-aminophenyl)-4-ethyl-benzo[g]quinoxalin-3-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H17N3O/c1-2-23-18-12-14-8-4-3-7-13(14)11-17(18 )22-19(20(23)24)15-9-5-6-10-16(15)21/h3-12H,2,21H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PMFMGGFHASDDNI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 35, 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 "315.137162174" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H17N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "315.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1C2=CC3=CC=CC=C3C=C2N=C(C1=O)C4=CC=CC=C4N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1C2=CC3=CC=CC=C3C=C2N=C(C1=O)C4=CC=CC=C4N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 587, 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 "315.137162174" } }, count { heavy-atom 24, 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 } } }