PC-Compounds ::= { { id { id cid 70698652 }, 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, 42, 43, 44, 45, 46, 47, 48 }, element { o, o, n, n, n, c, c, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 16, 28, 24, 29, 6, 7, 11, 8, 10, 9, 11, 8, 9, 10, 14, 12, 13, 15, 30, 18, 19, 20, 21, 17, 31, 16, 32, 17, 33, 22, 34, 23, 35, 25, 36, 26, 37, 24, 38, 24, 39, 27, 40, 27, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 89034, 10, -4 }, { 82514, 10, -4 }, { 53853, 10, -4 }, { 71174, 10, -4 }, { 38555, 10, -4 }, { 53853, 10, -4 }, { 62514, 10, -4 }, { 62514, 10, -4 }, { 44391, 10, -4 }, { 71174, 10, -4 }, { 44391, 10, -4 }, { 67514, 10, -4 }, { 36949, 10, -4 }, { 62353, 10, -4 }, { 80274, 10, -4 }, { 80354, 10, -4 }, { 71333, 10, -4 }, { 62514, 10, -4 }, { 77514, 10, -4 }, { 27443, 10, -4 }, { 3901, 10, -3 }, { 67514, 10, -4 }, { 82514, 10, -4 }, { 77514, 10, -4 }, { 2, 10, 0 }, { 31567, 10, -4 }, { 22062, 10, -4 }, { 89072, 10, -4 }, { 92514, 10, -4 }, { 42465, 10, -4 }, { 56948, 10, -4 }, { 85607, 10, -4 }, { 7131, 10, -3 }, { 56314, 10, -4 }, { 80614, 10, -4 }, { 26164, 10, -4 }, { 44904, 10, -4 }, { 64414, 10, -4 }, { 88714, 10, -4 }, { 14107, 10, -4 }, { 32846, 10, -4 }, { 17448, 10, -4 }, { 95272, 10, -4 }, { 89096, 10, -4 }, { 82872, 10, -4 }, { 92513, 10, -4 }, { 98714, 10, -4 }, { 92514, 10, -4 } }, y { { 30046, 10, -4 }, { -40046, 10, -4 }, { 9595, 10, -4 }, { -405, 10, -4 }, { 4595, 10, -4 }, { -405, 10, -4 }, { 14595, 10, -4 }, { -5405, 10, -4 }, { -3452, 10, -4 }, { 9595, 10, -4 }, { 12642, 10, -4 }, { -14065, 10, -4 }, { -10131, 10, -4 }, { 2501, 10, -3 }, { 14664, 10, -4 }, { 2508, 10, -3 }, { 30288, 10, -4 }, { -22726, 10, -4 }, { -14065, 10, -4 }, { -7024, 10, -4 }, { -19916, 10, -4 }, { -31386, 10, -4 }, { -22726, 10, -4 }, { -31385, 10, -4 }, { -13703, 10, -4 }, { -26594, 10, -4 }, { -23488, 10, -4 }, { 40046, 10, -4 }, { -40046, 10, -4 }, { 18536, 10, -4 }, { 28048, 10, -4 }, { 11502, 10, -4 }, { 36488, 10, -4 }, { -22726, 10, -4 }, { -8696, 10, -4 }, { -957, 10, -4 }, { -21842, 10, -4 }, { -36755, 10, -4 }, { -22725, 10, -4 }, { -11777, 10, -4 }, { -32661, 10, -4 }, { -27629, 10, -4 }, { 40022, 10, -4 }, { 46246, 10, -4 }, { 4007, 10, -3 }, { -46246, 10, -4 }, { -40046, 10, -4 }, { -33846, 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, aromatic }, aid1 { 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 10, 12, 12, 13, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23, 25, 26 }, aid2 { 6, 7, 11, 8, 10, 9, 11, 8, 9, 10, 14, 15, 18, 19, 20, 21, 17, 16, 17, 22, 23, 25, 26, 24, 24, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 532, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 4 }, { 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 C1000000000058B1F400001E00000000000C0C819E0637D6B70C1C00A0032463640082882D3132 A009D8203E7C988C6EE2C4F9DB9434286EC01BC8E827B0D0E30E20400002000000204080000400 000040000000000000'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 "7-methoxy-4-(4-methoxyphenyl)-3-phenyl-imidazo[1,5-a]quino xaline" }, { 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 "7-methoxy-4-(4-methoxyphenyl)-3-phenylimidazo[1,5-a]quinox aline" }, { 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 "7-methoxy-4-(4-methoxyphenyl)-3-phenylimidazo[1,5-a]quinox aline" }, { 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 "7-methoxy-4-(4-methoxyphenyl)-3-phenylimidazo[1,5-a]quinox aline" }, { 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 "7-methoxy-4-(4-methoxyphenyl)-3-phenyl-imidazo[1,5-a]quino xaline" }, { 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 "7-methoxy-4-(4-methoxyphenyl)-3-phenyl-imidazo[1,5-a]quino xaline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H19N3O2/c1-28-18-10-8-17(9-11-18)23-24-22(16-6 -4-3-5-7-16)25-15-27(24)21-13-12-19(29-2)14-20(21)26-23/h3-15H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BHOSEROLTLGXDJ-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 { 55, 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 "381.147726857" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H19N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "381.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)OC)N4C2=C(N=C4)C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)OC)N4C2=C(N=C4)C5=CC=CC=C5" }, { 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 { 486, 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 "381.147726857" } }, count { heavy-atom 29, 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 } } }