PC-Compounds ::= { { id { id cid 66553420 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 14, 21, 15, 22, 8, 10, 16, 6, 11, 6, 9, 10, 7, 8, 12, 13, 11, 17, 23, 18, 14, 24, 15, 25, 15, 26, 27, 28, 19, 29, 20, 30, 20, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 79253, 10, -4 }, { 92959, 10, -4 }, { 66564, 10, -4 }, { 45124, 10, -4 }, { 50091, 10, -4 }, { 53181, 10, -4 }, { 62962, 10, -4 }, { 69654, 10, -4 }, { 4015, 10, -3 }, { 56782, 10, -4 }, { 37086, 10, -4 }, { 66028, 10, -4 }, { 79875, 10, -4 }, { 762, 10, -2 }, { 8317, 10, -3 }, { 73255, 10, -4 }, { 33334, 10, -4 }, { 26994, 10, -4 }, { 23191, 10, -4 }, { 2, 10, 0 }, { 72533, 10, -4 }, { 99622, 10, -4 }, { 54866, 10, -4 }, { 61826, 10, -4 }, { 8397, 10, -3 }, { 77862, 10, -4 }, { 77403, 10, -4 }, { 68647, 10, -4 }, { 35313, 10, -4 }, { 25152, 10, -4 }, { 19056, 10, -4 }, { 13942, 10, -4 }, { 67942, 10, -4 }, { 68367, 10, -4 }, { 77125, 10, -4 }, { 104245, 10, -4 }, { 103752, 10, -4 }, { 94998, 10, -4 } }, y { { -19345, 10, -4 }, { -4123, 10, -4 }, { 19319, 10, -4 }, { -1366, 10, -4 }, { 13966, 10, -4 }, { 4456, 10, -4 }, { 2377, 10, -4 }, { 9808, 10, -4 }, { 13941, 10, -4 }, { 21398, 10, -4 }, { 4484, 10, -4 }, { -7578, 10, -4 }, { 78, 10, -2 }, { -9822, 10, -4 }, { -2081, 10, -4 }, { 2675, 10, -3 }, { 21736, 10, -4 }, { 2166, 10, -4 }, { 19652, 10, -4 }, { 9802, 10, -4 }, { -2675, 10, -3 }, { 3334, 10, -4 }, { 27294, 10, -4 }, { -12137, 10, -4 }, { 12455, 10, -4 }, { 22602, 10, -4 }, { 31358, 10, -4 }, { 30899, 10, -4 }, { 27611, 10, -4 }, { -3754, 10, -4 }, { 24272, 10, -4 }, { 8484, 10, -4 }, { -22584, 10, -4 }, { -31342, 10, -4 }, { -30917, 10, -4 }, { -796, 10, -4 }, { 7958, 10, -4 }, { 7465, 10, -4 } }, style { annotation { 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, 6, 7, 7, 8, 9, 9, 11, 12, 13, 14, 17, 18, 19 }, aid2 { 8, 10, 6, 11, 9, 10, 7, 8, 12, 13, 11, 17, 18, 14, 15, 15, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 405, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 2 }, { 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 "2021.05.07" }, value binary '00000371E07B30000000000000000000000000000001600000003C60 80000000000058B1D000001E00000000000C0CC19E063EC6F30C1400A003346744008288203122 2008D8203EEC980D26E2C4F1DB84342A66C019CAE807B0D0F30EA0400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,3-dimethoxy-5-methyl-indolo[3,2-c]quinoline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,3-dimethoxy-5-methylindolo[3,2-c]quinoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,3-dimethoxy-5-methylindolo[3,2-c]quinoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,3-dimethoxy-5-methylindolo[3,2-c]quinoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,3-dimethoxy-5-methyl-indolo[3,2-c]quinoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,3-dimethoxy-5-methyl-indolo[3,2-c]quinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H16N2O2/c1-20-10-13-11-6-4-5-7-14(11)19-18(13) 12-8-16(21-2)17(22-3)9-15(12)20/h4-10H,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FGMZQDAXJHRZOT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 32, 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 "292.121177757" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H16N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "292.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C=C2C3=CC=CC=C3N=C2C4=CC(=C(C=C41)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C=C2C3=CC=CC=C3N=C2C4=CC(=C(C=C41)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 363, 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 "292.121177757" } }, count { heavy-atom 22, 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 } } }