PC-Compounds ::= { { id { id cid 2843709 }, 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 }, element { cl, f, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 12, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20 }, aid2 { 19, 21, 13, 9, 9, 10, 11, 12, 11, 14, 13, 16, 28, 14, 13, 22, 23, 15, 14, 24, 25, 26, 27, 17, 18, 19, 29, 20, 30, 21, 21, 31 }, order { single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 7948, 10, -3 }, { 63657, 10, -4 }, { 54641, 10, -4 }, { 70468, 10, -4 }, { 3732, 10, -3 }, { 69535, 10, -4 }, { 45981, 10, -4 }, { 63776, 10, -4 }, { 55686, 10, -4 }, { 45981, 10, -4 }, { 65468, 10, -4 }, { 65856, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 51079, 10, -4 }, { 59791, 10, -4 }, { 67145, 10, -4 }, { 7192, 10, -3 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 } }, y { { -34625, 10, -4 }, { -44625, 10, -4 }, { -4625, 10, -4 }, { 3758, 10, -3 }, { 44625, 10, -4 }, { 15375, 10, -4 }, { 18739, 10, -4 }, { -4625, 10, -4 }, { 36535, 10, -4 }, { 10375, 10, -4 }, { 11308, 10, -4 }, { 2532, 10, -3 }, { 375, 10, -4 }, { 27399, 10, -4 }, { 1526, 10, -4 }, { -14625, 10, -4 }, { -19625, 10, -4 }, { -19625, 10, -4 }, { -29625, 10, -4 }, { -29625, 10, -4 }, { -34625, 10, -4 }, { 16201, 10, -4 }, { 9298, 10, -4 }, { 29469, 10, -4 }, { 237, 10, -4 }, { -4538, 10, -4 }, { 2815, 10, -4 }, { -1525, 10, -4 }, { -16525, 10, -4 }, { -16525, 10, -4 }, { -32725, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 12, 16, 16, 17, 18, 19, 20 }, aid2 { 11, 12, 11, 14, 14, 17, 18, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.08.04" }, 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 { 409, 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 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 '00000371C073B1000400000000000000000000000001600000003000 0000000000000001C000001F0214000000080AC1932C3FF097DC5000A9003777770082802D3117 A029C80098768A886822C19BB1942008689482C8C8271000000000000000020000000000000004 000000000000000000'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-(3-chloro-4-fluoro-phenyl)-2-(2-methyl-4-nitro-imidazol- 1-yl)acetamide" }, { 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-(3-chloro-4-fluorophenyl)-2-(2-methyl-4-nitro-1-imidazol yl)acetamide" }, { 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-(3-chloro-4-fluorophenyl)-2-(2-methyl-4-nitroimid azol-1-yl)acetamide" }, { 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-(3-chloro-4-fluorophenyl)-2-(2-methyl-4-nitroimidazol-1- yl)acetamide" }, { 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-(3-chloranyl-4-fluoranyl-phenyl)-2-(2-methyl-4-nitro-imi dazol-1-yl)ethanamide" }, { 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-(3-chloro-4-fluoro-phenyl)-2-(2-methyl-4-nitro-imidazol- 1-yl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H10ClFN4O3/c1-7-15-11(18(20)21)5-17(7)6-12(19) 16-8-2-3-10(14)9(13)4-8/h2-5H,6H2,1H3,(H,16,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LWGFWMBNDIRCBV-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 { 23, 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 "312.0425460" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H10ClFN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "312.68" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC(=CN1CC(=O)NC2=CC(=C(C=C2)F)Cl)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC(=CN1CC(=O)NC2=CC(=C(C=C2)F)Cl)[N+](=O)[O-]" }, { 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 { 927, 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 "312.0425460" } }, count { heavy-atom 21, 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 } } }