PC-Compounds ::= { { id { id cid 3239208 }, 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 { cl, o, o, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 24, 6, 8, 22, 9, 11, 12, 12, 13, 16, 21, 22, 42, 21, 10, 29, 30, 14, 31, 32, 13, 15, 16, 17, 18, 33, 34, 19, 35, 21, 20, 36, 37, 38, 39, 20, 40, 41, 23, 24, 25, 26, 27, 43, 28, 44, 28, 45, 46 }, order { single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 52535, 10, -4 }, { 78007, 10, -4 }, { 81879, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 68497, 10, -4 }, { 65406, 10, -4 }, { 78007, 10, -4 }, { 49889, 10, -4 }, { 43211, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 46318, 10, -4 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 39639, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 68497, 10, -4 }, { 72098, 10, -4 }, { 69008, 10, -4 }, { 59226, 10, -4 }, { 75699, 10, -4 }, { 56136, 10, -4 }, { 72609, 10, -4 }, { 62827, 10, -4 }, { 55359, 10, -4 }, { 53715, 10, -4 }, { 37742, 10, -4 }, { 39385, 10, -4 }, { 51787, 10, -4 }, { 50143, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 44254, 10, -4 }, { 35498, 10, -4 }, { 35024, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 59342, 10, -4 }, { 81763, 10, -4 }, { 50072, 10, -4 }, { 76757, 10, -4 }, { 60911, 10, -4 } }, y { { -2338, 10, -3 }, { 1081, 10, -3 }, { -17143, 10, -4 }, { 13857, 10, -4 }, { -2237, 10, -4 }, { 139, 10, -2 }, { -11791, 10, -4 }, { 81, 10, -3 }, { 23363, 10, -4 }, { 30806, 10, -4 }, { 1081, 10, -3 }, { 581, 10, -3 }, { 81, 10, -3 }, { 40311, 10, -4 }, { 1581, 10, -3 }, { 581, 10, -3 }, { -419, 10, -3 }, { 47754, 10, -4 }, { 1081, 10, -3 }, { 81, 10, -3 }, { -228, 10, -3 }, { -19222, 10, -4 }, { -28733, 10, -4 }, { -30812, 10, -4 }, { -36164, 10, -4 }, { -40322, 10, -4 }, { -45675, 10, -4 }, { -47754, 10, -4 }, { 20442, 10, -4 }, { 28242, 10, -4 }, { 33726, 10, -4 }, { 25926, 10, -4 }, { 37391, 10, -4 }, { 4519, 10, -3 }, { 2201, 10, -3 }, { -1039, 10, -3 }, { 51894, 10, -4 }, { 52368, 10, -4 }, { 43613, 10, -4 }, { 1391, 10, -3 }, { -229, 10, -3 }, { -1308, 10, -3 }, { -34875, 10, -4 }, { -41611, 10, -4 }, { -50282, 10, -4 }, { -5365, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 5, 5, 6, 8, 11, 11, 13, 15, 16, 17, 19, 23, 23, 24, 25, 26, 27 }, aid2 { 6, 8, 11, 12, 12, 13, 16, 21, 13, 15, 17, 19, 21, 20, 20, 24, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 539, 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 5 }, { 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 6 }, { 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 '00000371E07BB000040000000000000000000000000162C000003060 0000000000005801FC00001E02140000000C0AC19F2433F0B7DC1000A9032772760082802D2517 A029D8213876DA8868B2C1DF91942108688582C8CDA71888008E00000000000100200000000000 020040000000000000'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 "N-[4-(1-butylbenzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]-2-ch loro-benzamide" }, { 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 "N-[4-(1-butyl-2-benzimidazolyl)-1,2,5-oxadiazol-3-yl]-2-ch lorobenzamide" }, { 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 "N-[4-(1-butylbenzimidazol-2-yl)-1,2,5-oxadiazol-3-y l]-2-chlorobenzamide" }, { 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 "N-[4-(1-butylbenzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]-2-ch lorobenzamide" }, { 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 "N-[4-(1-butylbenzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]-2-ch loranyl-benzamide" }, { 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 "N-[4-(1-butylbenzimidazol-2-yl)furazan-3-yl]-2-chloro-benz amide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H18ClN5O2/c1-2-3-12-26-16-11-7-6-10-15(16)22-1 9(26)17-18(25-28-24-17)23-20(27)13-8-4-5-9-14(13)21/h4-11H,2-3,12H2,1H3,(H,23, 25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NSLBZDNWVDLYQI-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 { 39, 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 "395.1149025" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H18ClN5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "395.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCN1C2=CC=CC=C2N=C1C3=NON=C3NC(=O)C4=CC=CC=C4Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCN1C2=CC=CC=C2N=C1C3=NON=C3NC(=O)C4=CC=CC=C4Cl" }, { 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 { 858, 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 "395.1149025" } }, count { heavy-atom 28, 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 } } }