PC-Compounds ::= { { id { id cid 13976 }, 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 { o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 15, 16, 7, 13, 27, 8, 14, 28, 7, 9, 15, 8, 10, 16, 10, 9, 25, 26, 13, 15, 17, 14, 16, 18, 19, 20, 21, 29, 22, 30, 23, 31, 24, 32, 23, 33, 24, 34, 35, 36 }, order { double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, 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 { { 47926, 10, -4 }, { 82894, 10, -4 }, { 4781, 10, -3 }, { 8301, 10, -3 }, { 5675, 10, -3 }, { 7407, 10, -3 }, { 5675, 10, -3 }, { 7407, 10, -3 }, { 6541, 10, -3 }, { 6541, 10, -3 }, { 38749, 10, -4 }, { 9207, 10, -3 }, { 38749, 10, -4 }, { 9207, 10, -3 }, { 4781, 10, -3 }, { 8301, 10, -3 }, { 29438, 10, -4 }, { 101382, 10, -4 }, { 29438, 10, -4 }, { 101382, 10, -4 }, { 2, 10, 0 }, { 11082, 10, -3 }, { 2, 10, 0 }, { 11082, 10, -3 }, { 6541, 10, -3 }, { 6541, 10, -3 }, { 47882, 10, -4 }, { 82938, 10, -4 }, { 2951, 10, -3 }, { 10131, 10, -3 }, { 2951, 10, -3 }, { 10131, 10, -3 }, { 14643, 10, -4 }, { 116177, 10, -4 }, { 14643, 10, -4 }, { 116177, 10, -4 } }, y { { 20346, 10, -4 }, { -20346, 10, -4 }, { -10347, 10, -4 }, { 10347, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 5208, 10, -4 }, { -5208, 10, -4 }, { -5208, 10, -4 }, { 5208, 10, -4 }, { 10347, 10, -4 }, { -10347, 10, -4 }, { 10777, 10, -4 }, { -10777, 10, -4 }, { -10777, 10, -4 }, { 10777, 10, -4 }, { 5425, 10, -4 }, { -5425, 10, -4 }, { -5425, 10, -4 }, { 5425, 10, -4 }, { 162, 10, -2 }, { -162, 10, -2 }, { -16546, 10, -4 }, { 16546, 10, -4 }, { 16977, 10, -4 }, { -16977, 10, -4 }, { -16977, 10, -4 }, { 16977, 10, -4 }, { 8546, 10, -4 }, { -8546, 10, -4 }, { -8546, 10, -4 }, { 8546, 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, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 11, 11, 11, 12, 12, 12, 13, 14, 17, 18, 19, 20, 21, 22 }, aid2 { 7, 13, 8, 14, 7, 9, 15, 8, 10, 16, 10, 9, 13, 15, 17, 14, 16, 18, 19, 20, 21, 22, 23, 24, 23, 24 } } } } } }, 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 { 5, 10, 2 } }, { 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 4 }, { 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 2 }, { 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 '00000371C07B30000000000000000000000000000000000000003C78 C1020000000000B15000001E00100000000C0C81980030C082C000008802A45240008200002502 000888010064C808207AC09591842188609000C8C9C71C88C08E40008040000200008001008000 040000000000000000'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 "5,12-dihydroquinolino[2,3-b]acridine-7,14-dione" }, { 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 "5,12-dihydroquinolino[2,3-b]acridine-7,14-dione" }, { 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 "5,12-dihydroquinolino[2,3-b]acridine-7,14-dione" }, { 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 "5,12-dihydroquinolino[2,3-b]acridine-7,14-dione" }, { 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 "5,12-dihydroquinolino[2,3-b]acridine-7,14-dione" }, { 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 "5,12-dihydroquinolin[2,3-b]acridine-7,14-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H12N2O2/c23-19-11-5-1-3-7-15(11)21-17-10-14-18 (9-13(17)19)22-16-8-4-2-6-12(16)20(14)24/h1-10H,(H,21,23)(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NRCMAYZCPIVABH-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "312.089877630" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H12N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "312.3" }, { 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)C(=O)C3=CC4=C(C=C3N2)C(=O)C5=CC=CC=C5N4" }, { 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)C(=O)C3=CC4=C(C=C3N2)C(=O)C5=CC=CC=C5N4" }, { 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 { 582, 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 "312.089877630" } }, 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 3 } } }