PC-Compounds ::= { { id { id cid 3610114 }, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 12, 14, 5, 7, 11, 10, 11, 6, 8, 9, 14, 9, 12, 10, 13, 25, 15, 26, 16, 17, 27, 19, 18, 28, 20, 21, 18, 29, 30, 31, 32, 33, 22, 34, 23, 35, 24, 36, 24, 37, 38 }, order { double, double, single, single, single, single, double, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, 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 { { 56034, 10, -4 }, { 56034, 10, -4 }, { 61924, 10, -4 }, { 79244, 10, -4 }, { 61924, 10, -4 }, { 52462, 10, -4 }, { 52462, 10, -4 }, { 70584, 10, -4 }, { 46626, 10, -4 }, { 79244, 10, -4 }, { 70584, 10, -4 }, { 49355, 10, -4 }, { 70424, 10, -4 }, { 49355, 10, -4 }, { 88344, 10, -4 }, { 3957, 10, -3 }, { 79404, 10, -4 }, { 88425, 10, -4 }, { 3957, 10, -3 }, { 36464, 10, -4 }, { 32892, 10, -4 }, { 26678, 10, -4 }, { 23107, 10, -4 }, { 2, 10, 0 }, { 40426, 10, -4 }, { 70584, 10, -4 }, { 65019, 10, -4 }, { 93678, 10, -4 }, { 7938, 10, -3 }, { 93806, 10, -4 }, { 40849, 10, -4 }, { 33503, 10, -4 }, { 38292, 10, -4 }, { 40604, 10, -4 }, { 34818, 10, -4 }, { 24752, 10, -4 }, { 18966, 10, -4 }, { 13933, 10, -4 } }, y { { -22251, 10, -4 }, { 2774, 10, -3 }, { -2255, 10, -4 }, { -2255, 10, -4 }, { 7745, 10, -4 }, { 10792, 10, -4 }, { -5303, 10, -4 }, { 12745, 10, -4 }, { 2745, 10, -4 }, { 7745, 10, -4 }, { -7255, 10, -4 }, { -14808, 10, -4 }, { 2316, 10, -3 }, { 20297, 10, -4 }, { 12813, 10, -4 }, { -1687, 10, -3 }, { 28437, 10, -4 }, { 23229, 10, -4 }, { 2236, 10, -3 }, { -26375, 10, -4 }, { -9427, 10, -4 }, { -28437, 10, -4 }, { -11489, 10, -4 }, { -20994, 10, -4 }, { 2745, 10, -4 }, { -13455, 10, -4 }, { 26197, 10, -4 }, { 9651, 10, -4 }, { 34637, 10, -4 }, { 26308, 10, -4 }, { 28426, 10, -4 }, { 23638, 10, -4 }, { 16293, 10, -4 }, { -3099, 10, -3 }, { -3534, 10, -4 }, { -34331, 10, -4 }, { -6874, 10, -4 }, { -22273, 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 }, aid1 { 3, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 10, 13, 15, 16, 16, 17, 20, 21, 22, 23 }, aid2 { 5, 7, 11, 10, 11, 6, 8, 9, 9, 10, 13, 15, 17, 18, 20, 21, 18, 22, 23, 24, 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 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 3 }, { 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 '00000371C07B30000000000000000000000000000001600000003C60 80000000000058B1F400001E00000000000C0C819E0437D0F70C1800A803A47364008280293702 A009D821B864D88828FAC0DDF1842588688002C8C9E71C8BC0BE00000000000200000000000000 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 "1-(3-benzoylpyrrolo[1,2-c]quinazolin-1-yl)ethanone" }, { 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 "1-(3-benzoyl-1-pyrrolo[1,2-c]quinazolinyl)ethanone" }, { 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 "1-(3-benzoylpyrrolo[1,2-c]quinazolin-1-yl)ethanone" }, { 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 "1-(3-benzoylpyrrolo[1,2-c]quinazolin-1-yl)ethanone" }, { 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 "1-[3-(phenylcarbonyl)pyrrolo[1,2-c]quinazolin-1-yl]ethanone" }, { 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 "1-(3-benzoylpyrrolo[1,2-c]quinazolin-1-yl)ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H14N2O2/c1-13(23)16-11-18(20(24)14-7-3-2-4-8-1 4)22-12-21-17-10-6-5-9-15(17)19(16)22/h2-12H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XPDOKUVPSWWTDN-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 { 45, 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 "314.105527694" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H14N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "314.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1=C2C3=CC=CC=C3N=CN2C(=C1)C(=O)C4=CC=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 "CC(=O)C1=C2C3=CC=CC=C3N=CN2C(=C1)C(=O)C4=CC=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 { 514, 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 "314.105527694" } }, 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 -1 } } }