PC-Compound ::= { id { id cid 66553422 }, 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, o, n, n, 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, 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, 14, 15, 15, 16, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 16, 22, 17, 23, 8, 10, 18, 6, 11, 6, 9, 10, 7, 8, 12, 13, 11, 14, 24, 15, 16, 25, 17, 26, 20, 27, 19, 28, 17, 29, 30, 31, 20, 21, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, 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, 39, 40, 41 }, conformers { { x { { 89025, 10, -4 }, { 102731, 10, -4 }, { 76335, 10, -4 }, { 54895, 10, -4 }, { 59862, 10, -4 }, { 62952, 10, -4 }, { 72734, 10, -4 }, { 79425, 10, -4 }, { 49922, 10, -4 }, { 66554, 10, -4 }, { 46858, 10, -4 }, { 758, 10, -2 }, { 89646, 10, -4 }, { 43106, 10, -4 }, { 36766, 10, -4 }, { 85971, 10, -4 }, { 92941, 10, -4 }, { 83026, 10, -4 }, { 29772, 10, -4 }, { 32963, 10, -4 }, { 2, 10, 0 }, { 82305, 10, -4 }, { 109393, 10, -4 }, { 64638, 10, -4 }, { 71598, 10, -4 }, { 93741, 10, -4 }, { 45084, 10, -4 }, { 34923, 10, -4 }, { 87634, 10, -4 }, { 87175, 10, -4 }, { 78419, 10, -4 }, { 28828, 10, -4 }, { 18682, 10, -4 }, { 13942, 10, -4 }, { 21318, 10, -4 }, { 77714, 10, -4 }, { 78139, 10, -4 }, { 86896, 10, -4 }, { 114017, 10, -4 }, { 113524, 10, -4 }, { 10477, 10, -3 } }, 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 }, { 21736, 10, -4 }, { 2166, 10, -4 }, { -9822, 10, -4 }, { -2081, 10, -4 }, { 2675, 10, -3 }, { 9802, 10, -4 }, { 19652, 10, -4 }, { 7676, 10, -4 }, { -2675, 10, -3 }, { 3334, 10, -4 }, { 27294, 10, -4 }, { -12137, 10, -4 }, { 12455, 10, -4 }, { 27611, 10, -4 }, { -3754, 10, -4 }, { 22602, 10, -4 }, { 31358, 10, -4 }, { 30899, 10, -4 }, { 24272, 10, -4 }, { 13735, 10, -4 }, { 6359, 10, -4 }, { 1618, 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, 15, 16, 19 }, aid2 { 8, 10, 6, 11, 9, 10, 7, 8, 12, 13, 11, 14, 15, 16, 17, 20, 19, 17, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 432, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B30000000000000000000000000000001600000003C6080 000000000058B1D000001E00000000000C0CC19E063EC6F30C1400A00334674400828820312220 08D8203EEC980D26E2C4F1DB84342A66C019CAE807B0D0F30EE040014200024000C08002840004 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2,3-dimethoxy-5,9-dimethyl-indolo[3,2-c]quinoline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2,3-dimethoxy-5,9-dimethylindolo[3,2-c]quinoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2,3-dimethoxy-5,9-dimethylindolo[3,2-c]quinoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2,3-dimethoxy-5,9-dimethyl-indolo[3,2-c]quinoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2,3-dimethoxy-5,9-dimethyl-indolo[3,2-c]quinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C19H18N2O2/c1-11-5-6-12-14-10-21(2)16-9-18(23-4)17( 22-3)8-13(16)19(14)20-15(12)7-11/h5-10H,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "ULCOAWJFYXOFHO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 306136828, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C19H18N2O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30635842, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=CC2=C(C=C1)C3=CN(C4=CC(=C(C=C4C3=N2)OC)OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=CC2=C(C=C1)C3=CN(C4=CC(=C(C=C4C3=N2)OC)OC)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 363, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 306136828, 10, -6 } } }, count { heavy-atom 23, 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 } }