PC-Compounds ::= { { id { id cid 9840300 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 25 }, aid2 { 21, 24, 6, 8, 12, 7, 12, 14, 22, 23, 23, 25, 7, 10, 11, 13, 16, 11, 15, 17, 15, 26, 27, 28, 14, 29, 18, 30, 19, 31, 20, 21, 19, 32, 33, 24, 34, 35, 25, 36, 37, 38, 39 }, order { single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { 25, 10, -1 }, { 7127, 10, -3 }, { 7127, 10, -3 }, { 97053, 10, -4 }, { 113142, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 74376, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 77106, 10, -4 }, { 84161, 10, -4 }, { 87268, 10, -4 }, { 44487, 10, -4 }, { 67698, 10, -4 }, { 35827, 10, -4 }, { 8059, 10, -3 }, { 70804, 10, -4 }, { 26691, 10, -4 }, { 34782, 10, -4 }, { 101136, 10, -4 }, { 104473, 10, -4 }, { 2, 10, 0 }, { 11108, 10, -3 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 83306, 10, -4 }, { 88302, 10, -4 }, { 39118, 10, -4 }, { 61631, 10, -4 }, { 82516, 10, -4 }, { 66664, 10, -4 }, { 25402, 10, -4 }, { 39389, 10, -4 }, { 98046, 10, -4 }, { 103814, 10, -4 }, { 13834, 10, -4 }, { 115236, 10, -4 } }, y { { -31167, 10, -4 }, { -1096, 10, -4 }, { -1719, 10, -3 }, { 22039, 10, -4 }, { 2032, 10, -3 }, { -4143, 10, -4 }, { -14143, 10, -4 }, { 8409, 10, -4 }, { -14143, 10, -4 }, { 857, 10, -4 }, { -19143, 10, -4 }, { -9143, 10, -4 }, { 10472, 10, -4 }, { 19977, 10, -4 }, { -4143, 10, -4 }, { 15852, 10, -4 }, { -19143, 10, -4 }, { 2742, 10, -3 }, { 25358, 10, -4 }, { -15076, 10, -4 }, { -29088, 10, -4 }, { 31167, 10, -4 }, { 15335, 10, -4 }, { -22507, 10, -4 }, { 30105, 10, -4 }, { 7057, 10, -4 }, { -25343, 10, -4 }, { -9143, 10, -4 }, { 5857, 10, -4 }, { -1043, 10, -4 }, { 14574, 10, -4 }, { 33313, 10, -4 }, { 29972, 10, -4 }, { -9011, 10, -4 }, { -33237, 10, -4 }, { 36542, 10, -4 }, { 917, 10, -3 }, { -21859, 10, -4 }, { 34705, 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 }, aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 13, 14, 16, 17, 17, 18, 20, 22 }, aid2 { 21, 24, 6, 12, 7, 12, 22, 23, 23, 25, 7, 10, 11, 13, 16, 11, 15, 15, 14, 18, 19, 20, 21, 19, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 461, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 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 "2021.05.07" }, value binary '00000371C07BA000000000000000000000000000000162C480003060 0000000000005801FE00001E00000000000C08E19E063DD4B70C1440A8033C77E40082882D3532 A009D8213E7CD88C6EF2C4FDDB963928ECC013C8E9A798D9E39E88000040040000201000008008 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 "5-(3-furyl)-1-(3-imidazol-1-ylphenyl)benzimidazole" }, { 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 "5-(3-furanyl)-1-[3-(1-imidazolyl)phenyl]benzimidazole" }, { 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 "5-(furan-3-yl)-1-(3-imidazol-1-ylphenyl)benzimidazole" }, { 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 "5-(furan-3-yl)-1-(3-imidazol-1-ylphenyl)benzimidazole" }, { 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 "5-(furan-3-yl)-1-(3-imidazol-1-ylphenyl)benzimidazole" }, { 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 "5-(3-furyl)-1-(3-imidazol-1-ylphenyl)benzimidazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H14N4O/c1-2-17(23-8-7-21-13-23)11-18(3-1)24-14 -22-19-10-15(4-5-20(19)24)16-6-9-25-12-16/h1-14H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QMKRPSVBKKEAKS-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 { 35, 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 "326.11676108" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H14N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "326.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC(=C1)N2C=NC3=C2C=CC(=C3)C4=COC=C4)N5C=CN=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC(=C1)N2C=NC3=C2C=CC(=C3)C4=COC=C4)N5C=CN=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 { 488, 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 "326.11676108" } }, count { heavy-atom 25, 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 } } }