PC-Compounds ::= { { id { id cid 23386 }, 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 }, element { o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 8, 5, 9, 7, 10, 5, 6, 11, 7, 8, 12, 8, 10, 15, 16, 13, 19, 14, 20, 14, 21, 22, 17, 23, 18, 24, 18, 25, 26 }, order { double, double, single, double, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, 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 }, conformers { { x { { 45106, 10, -4 }, { 56782, 10, -4 }, { 62962, 10, -4 }, { 4015, 10, -3 }, { 50091, 10, -4 }, { 37086, 10, -4 }, { 53181, 10, -4 }, { 45124, 10, -4 }, { 66564, 10, -4 }, { 69654, 10, -4 }, { 33334, 10, -4 }, { 26994, 10, -4 }, { 23191, 10, -4 }, { 2, 10, 0 }, { 73413, 10, -4 }, { 79808, 10, -4 }, { 83618, 10, -4 }, { 86837, 10, -4 }, { 35313, 10, -4 }, { 25152, 10, -4 }, { 19056, 10, -4 }, { 13942, 10, -4 }, { 71429, 10, -4 }, { 81655, 10, -4 }, { 87749, 10, -4 }, { 92897, 10, -4 } }, y { { 19266, 10, -4 }, { -13498, 10, -4 }, { 5523, 10, -4 }, { -6041, 10, -4 }, { -6067, 10, -4 }, { 3416, 10, -4 }, { 3444, 10, -4 }, { 9266, 10, -4 }, { -11419, 10, -4 }, { -1908, 10, -4 }, { -13836, 10, -4 }, { 5734, 10, -4 }, { -11752, 10, -4 }, { -1902, 10, -4 }, { -19266, 10, -4 }, { 414, 10, -4 }, { -17179, 10, -4 }, { -7273, 10, -4 }, { -19711, 10, -4 }, { 11654, 10, -4 }, { -16372, 10, -4 }, { -584, 10, -4 }, { -2514, 10, -3 }, { 6333, 10, -4 }, { -21803, 10, -4 }, { -596, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 6, 9, 9, 10, 11, 12, 13, 15, 16, 17 }, aid2 { 5, 9, 7, 10, 6, 11, 7, 12, 10, 15, 16, 13, 14, 14, 17, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 356, 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 "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 0 }, { 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 "2021.10.14" }, value binary '00000371C07320000000000000000000000000000001800000003C60 80000000000078B1F400001E00000000000C0C819E0030C0B2081000A803A47244008280242712 20089821B074D80860FAC095B1942188608000C8C9C71C89808E80000000001000200000000000 200040200009001000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "indeno[1,2-b]quinoxalin-11-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "11-indeno[1,2-b]quinoxalinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "indeno[1,2-b]quinoxalin-11-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "indeno[1,2-b]quinoxalin-11-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "indeno[1,2-b]quinoxalin-11-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "indeno[1,2-b]quinoxalin-11-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H8N2O/c18-15-10-6-2-1-5-9(10)13-14(15)17-12-8- 4-3-7-11(12)16-13/h1-8H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GUGBQOJXKJAMTE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "232.063662883" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H8N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "232.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)C3=NC4=CC=CC=C4N=C3C2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)C3=NC4=CC=CC=C4N=C3C2=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 428, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "232.063662883" } }, count { heavy-atom 18, 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 } } }