PC-Compounds ::= { { id { id cid 15998742 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 7, 13, 9, 22, 18, 21, 14, 23, 15, 8, 15, 24, 11, 9, 10, 12, 16, 25, 15, 17, 14, 26, 17, 18, 16, 28, 27, 19, 20, 29, 21, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { 59641, 10, -4 }, { 2866, 10, -3 }, { 33763, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 62731, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 49641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 46551, 10, -4 }, { 43763, 10, -4 }, { 46853, 10, -4 }, { 38763, 10, -4 }, { 30673, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 40654, 10, -4 }, { 6001, 10, -3 }, { 5275, 10, -3 }, { 38763, 10, -4 }, { 24776, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { 25955, 10, -4 }, { -14434, 10, -4 }, { 34045, 10, -4 }, { -44434, 10, -4 }, { -4434, 10, -4 }, { -4434, 10, -4 }, { 16444, 10, -4 }, { -14434, 10, -4 }, { -19434, 10, -4 }, { -19434, 10, -4 }, { 10566, 10, -4 }, { -29434, 10, -4 }, { 25955, 10, -4 }, { -34434, 10, -4 }, { 566, 10, -4 }, { -29434, 10, -4 }, { 16444, 10, -4 }, { 34045, 10, -4 }, { 43556, 10, -4 }, { 49434, 10, -4 }, { 43556, 10, -4 }, { -19434, 10, -4 }, { -49434, 10, -4 }, { -1334, 10, -4 }, { -16334, 10, -4 }, { -32534, 10, -4 }, { 14528, 10, -4 }, { -32534, 10, -4 }, { 45472, 10, -4 }, { 55634, 10, -4 }, { 45472, 10, -4 }, { -14064, 10, -4 }, { -22534, 10, -4 }, { -24803, 10, -4 }, { -54803, 10, -4 }, { -52534, 10, -4 }, { -44064, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 7, 8, 8, 9, 10, 11, 12, 13, 14, 18, 19, 20 }, aid2 { 7, 13, 18, 21, 11, 9, 10, 12, 16, 17, 14, 17, 16, 19, 20, 21 } } } } } }, 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 { 408, 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 6 }, { 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 5 }, { 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 '00000371C07B38000000000000000000000000000001624000003000 0000000000000001F000001E0014000000080CA1960232C692D00440A901AD72D2028208002722 00289821F76CDA0F673AC4B59F9739A8E7D41DDAE9C7BFFFAEE000400008000010000080001000 002000000000000000'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-(2,4-dimethoxyphenyl)-5-(2-furyl)isoxazole-3-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 "N-(2,4-dimethoxyphenyl)-5-(2-furanyl)-3-isoxazolecarboxami de" }, { 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-(2,4-dimethoxyphenyl)-5-(furan-2-yl)-1,2-oxazole- 3-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 "N-(2,4-dimethoxyphenyl)-5-(furan-2-yl)-1,2-oxazole-3-carbo xamide" }, { 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-(2,4-dimethoxyphenyl)-5-(furan-2-yl)-1,2-oxazole-3-carbo xamide" }, { 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-(2,4-dimethoxyphenyl)-5-(2-furyl)isoxazole-3-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/C16H14N2O5/c1-20-10-5-6-11(14(8-10)21-2)17-16(19) 12-9-15(23-18-12)13-4-3-7-22-13/h3-9H,1-2H3,(H,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UOHRFMZDXFXHBS-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 { 22, 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 "314.09027155" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H14N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=C(C=C1)NC(=O)C2=NOC(=C2)C3=CC=CO3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=C(C=C1)NC(=O)C2=NOC(=C2)C3=CC=CO3)OC" }, { 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 { 867, 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 "314.09027155" } }, 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 } } }