PC-Compounds ::= { { id { id cid 53383517 }, 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 }, element { o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 11, 20, 28, 7, 10, 11, 9, 14, 32, 9, 15, 12, 16, 8, 9, 29, 13, 30, 31, 12, 17, 16, 18, 33, 34, 35, 15, 19, 21, 20, 22, 36, 23, 37, 24, 38, 26, 25, 39, 23, 40, 41, 25, 42, 43, 27, 44, 28, 45, 46 }, order { double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 9, below 29, parity any, type tetrahedral } }, 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 }, conformers { { x { { 63981, 10, -4 }, { 65026, 10, -4 }, { 4666, 10, -3 }, { 56351, 10, -4 }, { 64398, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 66069, 10, -4 }, { 71069, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 71069, 10, -4 }, { 63981, 10, -4 }, { 81069, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81069, 10, -4 }, { 86069, 10, -4 }, { 73116, 10, -4 }, { 79808, 10, -4 }, { 74808, 10, -4 }, { 41291, 10, -4 }, { 3588, 10, -3 }, { 31894, 10, -4 }, { 51736, 10, -4 }, { 318, 10, -2 }, { 38, 10, -1 }, { 442, 10, -2 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 67969, 10, -4 }, { 84169, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 84169, 10, -4 }, { 92269, 10, -4 }, { 74405, 10, -4 }, { 85974, 10, -4 }, { 77329, 10, -4 } }, y { { 1808, 10, -4 }, { 31753, 10, -4 }, { 1808, 10, -4 }, { -2308, 10, -3 }, { -9141, 10, -4 }, { 21808, 10, -4 }, { -8192, 10, -4 }, { -13192, 10, -4 }, { -13192, 10, -4 }, { 6808, 10, -4 }, { 6808, 10, -4 }, { 16808, 10, -4 }, { -23192, 10, -4 }, { -25172, 10, -4 }, { -16511, 10, -4 }, { 16808, 10, -4 }, { 1461, 10, -4 }, { 22154, 10, -4 }, { -33832, 10, -4 }, { 21808, 10, -4 }, { -16511, 10, -4 }, { 6599, 10, -4 }, { 17016, 10, -4 }, { -33832, 10, -4 }, { -25172, 10, -4 }, { 1774, 10, -3 }, { 25172, 10, -4 }, { 33832, 10, -4 }, { -5092, 10, -4 }, { -7366, 10, -4 }, { -14269, 10, -4 }, { -2722, 10, -3 }, { -23192, 10, -4 }, { -29392, 10, -4 }, { -23192, 10, -4 }, { -4739, 10, -4 }, { 28354, 10, -4 }, { -39201, 10, -4 }, { -11142, 10, -4 }, { 3479, 10, -4 }, { 20136, 10, -4 }, { -39201, 10, -4 }, { -25172, 10, -4 }, { 11676, 10, -4 }, { 24524, 10, -4 }, { 39496, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 10, 10, 11, 12, 14, 14, 15, 17, 18, 19, 20, 21, 22, 24, 26, 27 }, aid2 { 20, 28, 10, 11, 9, 14, 9, 15, 12, 16, 8, 12, 17, 16, 18, 15, 19, 21, 22, 23, 24, 26, 25, 23, 25, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 624, 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 1 }, { 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 '00000371E07BB0000000000000000000000000000001624000003060 8000000000005881FC00001E0010000000082CE1970633D4B7C99440A801AF72F40482882DA532 A00999213E7CD88C6EBECCBD9B963928EEF613C8E9A79848000000000000000000200000000000 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 "1-[1-(1H-benzimidazol-2-yl)propyl]-3-(2-furyl)quinoxalin-2 -one" }, { 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 "1-[1-(1H-benzimidazol-2-yl)propyl]-3-(2-furanyl)-2-quinoxa linone" }, { 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 "1-[1-(1H-benzimidazol-2-yl)propyl]-3-(furan-2-yl)qu inoxalin-2-one" }, { 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 "1-[1-(1H-benzimidazol-2-yl)propyl]-3-(furan-2-yl)quinoxali n-2-one" }, { 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 "1-[1-(1H-benzimidazol-2-yl)propyl]-3-(furan-2-yl)quinoxali n-2-one" }, { 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 "1-[1-(1H-benzimidazol-2-yl)propyl]-3-(2-furyl)quinoxalin-2 -one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H18N4O2/c1-2-17(21-24-14-8-3-4-9-15(14)25-21)2 6-18-11-6-5-10-16(18)23-20(22(26)27)19-12-7-13-28-19/h3-13,17H,2H2,1H3,(H,24,2 5)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NHWIYXNGWYWBAJ-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "370.14297583" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H18N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "370.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C1=NC2=CC=CC=C2N1)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C1=NC2=CC=CC=C2N1)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5" }, { 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 { 745, 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 "370.14297583" } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }