PC-Compounds ::= { { id { id cid 3237838 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { o, o, o, 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, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 8, 24, 20, 27, 32, 29, 33, 6, 9, 10, 13, 11, 20, 39, 23, 12, 34, 35, 11, 15, 13, 14, 16, 17, 18, 19, 36, 37, 38, 21, 40, 41, 42, 43, 22, 44, 45, 46, 47, 23, 22, 48, 49, 26, 25, 26, 27, 28, 50, 30, 29, 51, 31, 31, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 37891, 10, -4 }, { 66804, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 63669, 10, -4 }, { 71759, 10, -4 }, { 52791, 10, -4 }, { 40981, 10, -4 }, { 63669, 10, -4 }, { 55579, 10, -4 }, { 58669, 10, -4 }, { 72329, 10, -4 }, { 68669, 10, -4 }, { 8099, 10, -3 }, { 46068, 10, -4 }, { 72329, 10, -4 }, { 74547, 10, -4 }, { 8965, 10, -3 }, { 8099, 10, -3 }, { 56859, 10, -4 }, { 8099, 10, -3 }, { 8965, 10, -3 }, { 50981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54071, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 61549, 10, -4 }, { 57563, 10, -4 }, { 47984, 10, -4 }, { 40172, 10, -4 }, { 44152, 10, -4 }, { 46625, 10, -4 }, { 6696, 10, -3 }, { 69531, 10, -4 }, { 78191, 10, -4 }, { 79563, 10, -4 }, { 95019, 10, -4 }, { 7479, 10, -3 }, { 8099, 10, -3 }, { 8719, 10, -3 }, { 8099, 10, -3 }, { 95019, 10, -4 }, { 59967, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 } }, y { { -17168, 10, -4 }, { -613, 10, -4 }, { -33046, 10, -4 }, { -53046, 10, -4 }, { 33046, 10, -4 }, { 27168, 10, -4 }, { 9568, 10, -4 }, { -7658, 10, -4 }, { 43046, 10, -4 }, { 27168, 10, -4 }, { 17658, 10, -4 }, { 48046, 10, -4 }, { 17658, 10, -4 }, { 43046, 10, -4 }, { 30259, 10, -4 }, { 58046, 10, -4 }, { 9568, 10, -4 }, { 48046, 10, -4 }, { 33046, 10, -4 }, { 432, 10, -4 }, { 63046, 10, -4 }, { 58046, 10, -4 }, { -7658, 10, -4 }, { -23046, 10, -4 }, { -33046, 10, -4 }, { -17168, 10, -4 }, { -38046, 10, -4 }, { -38046, 10, -4 }, { -48046, 10, -4 }, { -48046, 10, -4 }, { -53046, 10, -4 }, { -38046, 10, -4 }, { -63046, 10, -4 }, { 48872, 10, -4 }, { 4197, 10, -3 }, { 36155, 10, -4 }, { 32174, 10, -4 }, { 24362, 10, -4 }, { 10216, 10, -4 }, { 61146, 10, -4 }, { 5923, 10, -4 }, { 4552, 10, -4 }, { 13212, 10, -4 }, { 44946, 10, -4 }, { 33046, 10, -4 }, { 26846, 10, -4 }, { 33046, 10, -4 }, { 69246, 10, -4 }, { 61146, 10, -4 }, { -19084, 10, -4 }, { -34946, 10, -4 }, { -51146, 10, -4 }, { -59246, 10, -4 }, { -32677, 10, -4 }, { -41146, 10, -4 }, { -43416, 10, -4 }, { -63046, 10, -4 }, { -69246, 10, -4 }, { -63046, 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 }, aid1 { 1, 1, 5, 5, 6, 8, 10, 11, 12, 12, 14, 16, 18, 21, 23, 24, 25, 25, 27, 28, 29, 30 }, aid2 { 8, 24, 6, 10, 13, 23, 11, 13, 14, 16, 18, 21, 22, 22, 26, 26, 27, 28, 30, 29, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 652, 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 7 }, { 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 '00000371E07BB800000000000000000000000000000162C000003060 0000000000000001F400001E001C0000000C0CC19E0632C692D80400AB03A5725600920C0027B2 0038D821BE7CDA0C673EC4F5DB94B5E867EC19C8E9C7FFD8B18E81000100001800000200020000 300000000000000000'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-(2,5-dimethoxyphenyl)-N-[3,5-dimethyl-1-(o-tolylmethyl)p yrazol-4-yl]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 "5-(2,5-dimethoxyphenyl)-N-[3,5-dimethyl-1-[(2-methylphenyl )methyl]-4-pyrazolyl]-3-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 "5-(2,5-dimethoxyphenyl)-N-[3,5-dimethyl-1-[(2-methy lphenyl)methyl]pyrazol-4-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 "5-(2,5-dimethoxyphenyl)-N-[3,5-dimethyl-1-[(2-methylphenyl )methyl]pyrazol-4-yl]-1,2-oxazole-3-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 "5-(2,5-dimethoxyphenyl)-N-[3,5-dimethyl-1-[(2-methylphenyl )methyl]pyrazol-4-yl]-1,2-oxazole-3-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 "5-(2,5-dimethoxyphenyl)-N-[3,5-dimethyl-1-(2-methylbenzyl) pyrazol-4-yl]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/C25H26N4O4/c1-15-8-6-7-9-18(15)14-29-17(3)24(16(2 )27-29)26-25(30)21-13-23(33-28-21)20-12-19(31-4)10-11-22(20)32-5/h6-13H,14H2,1 -5H3,(H,26,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ADHULCIFUGVWPL-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 { 42, 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 "446.19540532" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H26N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.5" }, { 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(=C(C(=N2)C)NC(=O)C3=NOC(=C3)C4=C(C=CC(=C4 )OC)OC)C" }, { 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(=C(C(=N2)C)NC(=O)C3=NOC(=C3)C4=C(C=CC(=C4 )OC)OC)C" }, { 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 { 914, 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 "446.19540532" } }, count { heavy-atom 33, 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 } } }