PC-Compounds ::= { { id { id cid 854265 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 9, 10, 9, 10, 15, 19, 21, 6, 7, 8, 9, 11, 10, 12, 13, 14, 16, 22, 17, 23, 16, 24, 17, 25, 18, 19, 26, 27, 20, 28, 29, 21, 30, 31 }, order { double, double, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, 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, 31 }, conformers { { x { { 2052, 10, -3 }, { 55161, 10, -4 }, { 37841, 10, -4 }, { 2918, 10, -3 }, { 37841, 10, -4 }, { 2918, 10, -3 }, { 46501, 10, -4 }, { 38001, 10, -4 }, { 2918, 10, -3 }, { 46501, 10, -4 }, { 2008, 10, -3 }, { 55601, 10, -4 }, { 29021, 10, -4 }, { 4666, 10, -3 }, { 37841, 10, -4 }, { 2, 10, 0 }, { 55681, 10, -4 }, { 46501, 10, -4 }, { 2918, 10, -3 }, { 46501, 10, -4 }, { 37841, 10, -4 }, { 14747, 10, -4 }, { 60934, 10, -4 }, { 29045, 10, -4 }, { 46587, 10, -4 }, { 14619, 10, -4 }, { 61062, 10, -4 }, { 5187, 10, -3 }, { 23811, 10, -4 }, { 5187, 10, -3 }, { 37841, 10, -4 } }, y { { 2846, 10, -4 }, { 2846, 10, -4 }, { 2846, 10, -4 }, { 27846, 10, -4 }, { -17154, 10, -4 }, { -12154, 10, -4 }, { -12154, 10, -4 }, { -27569, 10, -4 }, { -2154, 10, -4 }, { -2154, 10, -4 }, { -17222, 10, -4 }, { -17222, 10, -4 }, { -32846, 10, -4 }, { -32846, 10, -4 }, { 12846, 10, -4 }, { -27638, 10, -4 }, { -27638, 10, -4 }, { 17846, 10, -4 }, { 17846, 10, -4 }, { 27846, 10, -4 }, { 32846, 10, -4 }, { -1406, 10, -3 }, { -1406, 10, -3 }, { -39046, 10, -4 }, { -39046, 10, -4 }, { -30717, 10, -4 }, { -30717, 10, -4 }, { 14746, 10, -4 }, { 14746, 10, -4 }, { 30946, 10, -4 }, { 39046, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 5, 6, 7, 8, 8, 11, 12, 13, 14, 15, 15, 18, 20 }, aid2 { 19, 21, 6, 7, 8, 11, 12, 13, 14, 16, 17, 16, 17, 18, 19, 20, 21 } } } } } }, 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 { 42, 10, 1 } }, { 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 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 "2021.10.14" }, value binary '00000371C07B30000000000000000000000000000000000000003C78 81000000000000F1D400001E00000000000C08C19A043CC0D3081000A802357754008280203512 2008D8213874D80860F2C09591942108608420C8C987188BC08E80000200001000000000040000 200000000000000000'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 "2-(3-pyridyl)benzo[de]isoquinoline-1,3-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 "2-(3-pyridinyl)benzo[de]isoquinoline-1,3-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 "2-pyridin-3-ylbenzo[de]isoquinoline-1,3-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 "2-pyridin-3-ylbenzo[de]isoquinoline-1,3-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 "2-pyridin-3-ylbenzo[de]isoquinoline-1,3-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 "2-(3-pyridyl)benzo[de]isoquinoline-1,3-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/C17H10N2O2/c20-16-13-7-1-4-11-5-2-8-14(15(11)13)1 7(21)19(16)12-6-3-9-18-10-12/h1-10H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FBGCPAMAMAAIOG-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 { 26, 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 "274.074227566" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H10N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "274.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)C4=CN=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)C4=CN=CC=C4" }, { 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 { 503, 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 "274.074227566" } }, count { heavy-atom 21, 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 } } }