PC-Compounds ::= { { id { id cid 69255941 }, 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, o, n, 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, h }, charge { { aid 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 12, 6, 6, 8, 12, 14, 8, 13, 18, 8, 9, 25, 26, 10, 27, 28, 17, 29, 30, 12, 13, 15, 16, 19, 20, 18, 31, 21, 32, 33, 34, 35, 21, 22, 36, 23, 37, 38, 24, 39, 24, 40, 41 }, order { double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, 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, 39, 40, 41 }, conformers { { x { { 63981, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 2868, 10, -3 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 81301, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 89962, 10, -4 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 3732, 10, -3 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 96162, 10, -4 }, { 89962, 10, -4 }, { 83762, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 31963, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 103991, 10, -4 } }, y { { -25, 10, -1 }, { -10275, 10, -4 }, { -25241, 10, -4 }, { -1, 10, 0 }, { 5, 10, -1 }, { -15241, 10, -4 }, { 5, 10, -1 }, { -0, 10, 0 }, { 15, 10, -1 }, { 2, 10, 0 }, { -1, 10, 0 }, { -15, 10, -1 }, { -0, 10, 0 }, { -15, 10, -1 }, { -15347, 10, -4 }, { 5347, 10, -4 }, { 3, 10, 0 }, { -10208, 10, -4 }, { -25, 10, -1 }, { -1, 10, 0 }, { 208, 10, -4 }, { -3, 10, 0 }, { -15, 10, -1 }, { -25, 10, -1 }, { -826, 10, -4 }, { 6077, 10, -4 }, { 20826, 10, -4 }, { 13923, 10, -4 }, { 14174, 10, -4 }, { 21077, 10, -4 }, { -21546, 10, -4 }, { 11546, 10, -4 }, { 3, 10, 0 }, { 362, 10, -2 }, { 3, 10, 0 }, { -281, 10, -2 }, { -38, 10, -2 }, { 3329, 10, -4 }, { -362, 10, -2 }, { -119, 10, -2 }, { -281, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 11, 11, 11, 13, 14, 14, 15, 16, 18, 19, 20, 22, 23 }, aid2 { 8, 12, 8, 13, 12, 13, 15, 16, 19, 20, 18, 21, 21, 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 { 508, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371E07B30000000000000000000000000000000000000003060 80000000000000814000001E00040000000C0881980033C083104000A902277277008200012502 002988013064CA08203AC0DD91842188608400C8C9C71C88008E00008040000200000001008000 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 "2-butyl-6-nitro-3-phenyl-quinazolin-4-one" }, { 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-butyl-6-nitro-3-phenyl-4-quinazolinone" }, { 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-butyl-6-nitro-3-phenylquinazolin-4-one" }, { 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-butyl-6-nitro-3-phenylquinazolin-4-one" }, { 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-butyl-6-nitro-3-phenyl-quinazolin-4-one" }, { 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-butyl-6-nitro-3-phenyl-quinazolin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H17N3O3/c1-2-3-9-17-19-16-11-10-14(21(23)24)12 -15(16)18(22)20(17)13-7-5-4-6-8-13/h4-8,10-12H,2-3,9H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AQFMPILTYZMJBN-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 { 36, 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 "323.12699141" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H17N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "323.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N1C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N1C3=CC=CC=C3" }, { 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 { 785, 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 "323.12699141" } }, 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 } } }