PC-Compounds ::= { { id { id cid 24818907 }, 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 }, element { f, f, f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 30, 30, 30, 22, 24, 9, 20, 13, 10, 13, 18, 11, 19, 16, 11, 31, 32, 14, 15, 17, 19, 16, 17, 33, 23, 34, 35, 21, 36, 37, 38, 39, 40, 21, 22, 41, 42, 43, 44, 45, 46, 26, 27, 26, 28, 30, 47, 29, 48, 29, 49, 50 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, 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, 47, 48, 49, 50 }, conformers { { x { { 111032, 10, -4 }, { 121032, 10, -4 }, { 131032, 10, -4 }, { 103712, 10, -4 }, { 94006, 10, -4 }, { 65212, 10, -4 }, { 63402, 10, -4 }, { 51646, 10, -4 }, { 84225, 10, -4 }, { 53457, 10, -4 }, { 47579, 10, -4 }, { 35823, 10, -4 }, { 6928, 10, -3 }, { 37634, 10, -4 }, { 29945, 10, -4 }, { 79225, 10, -4 }, { 31756, 10, -4 }, { 67469, 10, -4 }, { 45768, 10, -4 }, { 95052, 10, -4 }, { 85916, 10, -4 }, { 103712, 10, -4 }, { 2, 10, 0 }, { 112372, 10, -4 }, { 121032, 10, -4 }, { 112372, 10, -4 }, { 121032, 10, -4 }, { 129693, 10, -4 }, { 129693, 10, -4 }, { 121032, 10, -4 }, { 55166, 10, -4 }, { 47884, 10, -4 }, { 35112, 10, -4 }, { 28236, 10, -4 }, { 35518, 10, -4 }, { 2559, 10, -3 }, { 61805, 10, -4 }, { 69991, 10, -4 }, { 73133, 10, -4 }, { 4829, 10, -3 }, { 84627, 10, -4 }, { 105832, 10, -4 }, { 109818, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 }, { 107003, 10, -4 }, { 121032, 10, -4 }, { 135062, 10, -4 }, { 135062, 10, -4 } }, y { { 38362, 10, -4 }, { 48362, 10, -4 }, { 38362, 10, -4 }, { 8362, 10, -4 }, { -16583, 10, -4 }, { 179, 10, -4 }, { -17047, 10, -4 }, { -33227, 10, -4 }, { -18662, 10, -4 }, { -16002, 10, -4 }, { -24092, 10, -4 }, { -40272, 10, -4 }, { -8957, 10, -4 }, { -23046, 10, -4 }, { -48362, 10, -4 }, { -10002, 10, -4 }, { -31137, 10, -4 }, { -26182, 10, -4 }, { -41317, 10, -4 }, { -6638, 10, -4 }, { -257, 10, -3 }, { -1638, 10, -4 }, { -47317, 10, -4 }, { 13362, 10, -4 }, { 28362, 10, -4 }, { 23362, 10, -4 }, { 8362, 10, -4 }, { 23362, 10, -4 }, { 13362, 10, -4 }, { 38362, 10, -4 }, { -10042, 10, -4 }, { -13284, 10, -4 }, { -17382, 10, -4 }, { -54322, 10, -4 }, { -5108, 10, -3 }, { -30488, 10, -4 }, { -28704, 10, -4 }, { -31846, 10, -4 }, { -2366, 10, -3 }, { -46981, 10, -4 }, { 3494, 10, -4 }, { -7464, 10, -4 }, { -561, 10, -4 }, { -41151, 10, -4 }, { -46669, 10, -4 }, { -53483, 10, -4 }, { 26462, 10, -4 }, { 2162, 10, -4 }, { 26462, 10, -4 }, { 10262, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 8, 9, 11, 12, 12, 14, 16, 20, 24, 24, 25, 25, 27, 28 }, aid2 { 9, 20, 11, 19, 16, 14, 17, 19, 17, 21, 21, 26, 27, 26, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 563, 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 8 }, { 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 0 }, { 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 '00000371E07B31800000000000000000000000000001600000003C40 0000000000000001F000001F00040000000C0CE19E163E8693181400A903B57756028288203722 2028D821FE6CDA0D66FAC4B59F9639A8E6C619CAE9C7BFD4120E00000100000000000000020000 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-[(5-ethyl-2-pyridyl)methyl]-N-methyl-5-[[3-(trifluoromet hyl)phenoxy]methyl]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-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-[[3-(trifluorom ethyl)phenoxy]methyl]-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 "N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-[ [3-(trifluoromethyl)phenoxy]methyl]-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-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-[[3-(trifluorom ethyl)phenoxy]methyl]-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 "N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-[[3-(trifluorom ethyl)phenoxy]methyl]-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 "N-[(5-ethyl-2-pyridyl)methyl]-N-methyl-5-[[3-(trifluoromet hyl)phenoxy]methyl]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/C21H20F3N3O3/c1-3-14-7-8-16(25-11-14)12-27(2)20(2 8)19-10-18(30-26-19)13-29-17-6-4-5-15(9-17)21(22,23)24/h4-11H,3,12-13H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZBFOFLRDLIZQNH-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 { 38, 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 "419.14567599" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H20F3N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "419.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CN=C(C=C1)CN(C)C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CN=C(C=C1)CN(C)C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(F)(F)F" }, { 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 { 685, 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 "419.14567599" } }, count { heavy-atom 30, 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 } } }