PC-Compounds ::= { { id { id cid 5308958 }, 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 }, element { cl, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 21, 22, 23, 23, 23 }, aid2 { 21, 7, 20, 19, 5, 8, 12, 13, 13, 19, 35, 22, 9, 24, 25, 10, 11, 15, 16, 17, 27, 14, 26, 14, 28, 18, 29, 30, 31, 32, 18, 33, 34, 20, 21, 22, 23, 36, 37, 38 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { 92188, 10, -4 }, { 92576, 10, -4 }, { 73563, 10, -4 }, { 45981, 10, -4 }, { 55116, 10, -4 }, { 71753, 10, -4 }, { 102357, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 47026, 10, -4 }, { 61808, 10, -4 }, { 56808, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 77631, 10, -4 }, { 87576, 10, -4 }, { 94267, 10, -4 }, { 103403, 10, -4 }, { 112063, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 42419, 10, -4 }, { 5135, 10, -3 }, { 59329, 10, -4 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 74274, 10, -4 }, { 115163, 10, -4 }, { 117432, 10, -4 }, { 108963, 10, -4 } }, y { { 30788, 10, -4 }, { 4915, 10, -4 }, { 23756, 10, -4 }, { 4212, 10, -4 }, { 144, 10, -4 }, { 653, 10, -3 }, { 6994, 10, -4 }, { -788, 10, -4 }, { -10788, 10, -4 }, { -15788, 10, -4 }, { -15788, 10, -4 }, { 14157, 10, -4 }, { 7576, 10, -4 }, { 16236, 10, -4 }, { -25788, 10, -4 }, { -10788, 10, -4 }, { -25788, 10, -4 }, { -30788, 10, -4 }, { 14621, 10, -4 }, { 13575, 10, -4 }, { 21007, 10, -4 }, { 1694, 10, -3 }, { 2194, 10, -3 }, { 5038, 10, -4 }, { -1865, 10, -4 }, { 18306, 10, -4 }, { -12688, 10, -4 }, { 219, 10, -2 }, { -28888, 10, -4 }, { -5419, 10, -4 }, { -7688, 10, -4 }, { -16158, 10, -4 }, { -28888, 10, -4 }, { -36988, 10, -4 }, { 867, 10, -4 }, { 1657, 10, -3 }, { 2504, 10, -3 }, { 27309, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 5, 7, 9, 9, 10, 11, 12, 13, 15, 17, 20, 21 }, aid2 { 7, 20, 5, 12, 13, 22, 10, 11, 15, 17, 14, 14, 18, 18, 21, 22 } } } } } }, 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 { 425, 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 '00000371C07BB000040000000000000000000000000162C000003000 0000000000000001F000001E021C0000000C0EC19E243FB492D80000AB03B777760292040235A6 403DD821FC6FDACA26BAC0DDF384B588769D1AD8CD471C80800E80000000001000000000000000 200000000000000000'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 "4-chloro-3-methyl-N-[1-(o-tolylmethyl)pyrazol-3-yl]isoxazo le-5-carboxamide" }, { 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 "4-chloro-3-methyl-N-[1-[(2-methylphenyl)methyl]-3-pyrazoly l]-5-isoxazolecarboxamide" }, { 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 "4-chloro-3-methyl-N-[1-[(2-methylphenyl)methyl]pyra zol-3-yl]-1,2-oxazole-5-carboxamide" }, { 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 "4-chloro-3-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-y l]-1,2-oxazole-5-carboxamide" }, { 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 "4-chloranyl-3-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol- 3-yl]-1,2-oxazole-5-carboxamide" }, { 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 "4-chloro-3-methyl-N-[1-(2-methylbenzyl)pyrazol-3-yl]isoxaz ole-5-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H15ClN4O2/c1-10-5-3-4-6-12(10)9-21-8-7-13(19-2 1)18-16(22)15-14(17)11(2)20-23-15/h3-8H,9H2,1-2H3,(H,18,19,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JDDJBKIHHWLXBB-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 { 32, 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 "330.0883534" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H15ClN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.77" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1CN2C=CC(=N2)NC(=O)C3=C(C(=NO3)C)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1CN2C=CC(=N2)NC(=O)C3=C(C(=NO3)C)Cl" }, { 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 { 73, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.0883534" } }, count { heavy-atom 23, 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 } } }