PC-Compounds ::= { { id { id cid 24819388 }, 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 }, 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, 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, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 25, 25, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 24, 24, 24, 18, 21, 8, 23, 26, 20, 26, 46, 25, 29, 31, 11, 12, 32, 33, 13, 34, 35, 14, 36, 37, 15, 38, 39, 15, 16, 17, 18, 40, 19, 41, 19, 42, 22, 24, 43, 23, 44, 45, 28, 29, 27, 26, 27, 47, 30, 48, 49, 31, 50, 51 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 7, top 22, bottom 24, below 43, parity any, type tetrahedral } }, 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 }, conformers { { x { { 46769, 10, -4 }, { 33566, 10, -4 }, { 28498, 10, -4 }, { 100616, 10, -4 }, { 82251, 10, -4 }, { 53457, 10, -4 }, { 51646, 10, -4 }, { 72469, 10, -4 }, { 34013, 10, -4 }, { 144597, 10, -4 }, { 144597, 10, -4 }, { 135537, 10, -4 }, { 135537, 10, -4 }, { 126597, 10, -4 }, { 126597, 10, -4 }, { 117937, 10, -4 }, { 117937, 10, -4 }, { 109277, 10, -4 }, { 109277, 10, -4 }, { 41701, 10, -4 }, { 91956, 10, -4 }, { 35823, 10, -4 }, { 83296, 10, -4 }, { 37634, 10, -4 }, { 67469, 10, -4 }, { 57524, 10, -4 }, { 7416, 10, -3 }, { 25878, 10, -4 }, { 3989, 10, -3 }, { 2, 10, 0 }, { 24067, 10, -4 }, { 146688, 10, -4 }, { 150706, 10, -4 }, { 150706, 10, -4 }, { 146688, 10, -4 }, { 131491, 10, -4 }, { 139473, 10, -4 }, { 139473, 10, -4 }, { 131491, 10, -4 }, { 117937, 10, -4 }, { 117937, 10, -4 }, { 103907, 10, -4 }, { 45345, 10, -4 }, { 95942, 10, -4 }, { 87971, 10, -4 }, { 54168, 10, -4 }, { 72872, 10, -4 }, { 23356, 10, -4 }, { 46056, 10, -4 }, { 13834, 10, -4 }, { 20423, 10, -4 } }, y { { 11006, 10, -4 }, { 16074, 10, -4 }, { 2871, 10, -4 }, { 7166, 10, -4 }, { -2779, 10, -4 }, { 13983, 10, -4 }, { -3243, 10, -4 }, { -4858, 10, -4 }, { -27513, 10, -4 }, { 11958, 10, -4 }, { 22375, 10, -4 }, { 682, 10, -3 }, { 27513, 10, -4 }, { 12166, 10, -4 }, { 22166, 10, -4 }, { 7166, 10, -4 }, { 27166, 10, -4 }, { 12166, 10, -4 }, { 22166, 10, -4 }, { -2197, 10, -4 }, { 12166, 10, -4 }, { -10287, 10, -4 }, { 7166, 10, -4 }, { 6938, 10, -4 }, { 3802, 10, -4 }, { 4848, 10, -4 }, { 11234, 10, -4 }, { -9242, 10, -4 }, { -19423, 10, -4 }, { -17332, 10, -4 }, { -26468, 10, -4 }, { 6121, 10, -4 }, { 13019, 10, -4 }, { 21314, 10, -4 }, { 28212, 10, -4 }, { 2122, 10, -4 }, { 203, 10, -3 }, { 32303, 10, -4 }, { 32211, 10, -4 }, { 966, 10, -4 }, { 33366, 10, -4 }, { 25266, 10, -4 }, { 2819, 10, -4 }, { 16916, 10, -4 }, { 16916, 10, -4 }, { -8907, 10, -4 }, { 17298, 10, -4 }, { -3578, 10, -4 }, { -20071, 10, -4 }, { -16684, 10, -4 }, { -31484, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 9, 9, 14, 14, 15, 16, 17, 18, 20, 22, 22, 23, 25, 28, 30 }, aid2 { 8, 23, 25, 29, 31, 15, 16, 17, 18, 19, 19, 24, 28, 29, 27, 27, 30, 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 { 606, 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 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 6 }, { 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 '00000371E07B31800000000000000000000000000001600000003C60 80000000000000C1F000001F00140000000C2CE19E163C8692D81400A903B57756028288203722 2028D8A1FE6CDA0D66FAC4F59F9639A8E6C619CAE9C7BFD4B20EA0000100001000004000020000 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 "5-(tetralin-6-yloxymethyl)-N-[2,2,2-trifluoro-1-(3-pyridyl )ethyl]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-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-N-[2,2,2-tr ifluoro-1-(3-pyridinyl)ethyl]-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-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-N-(2 ,2,2-trifluoro-1-pyridin-3-ylethyl)-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-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-N-(2,2,2-tr ifluoro-1-pyridin-3-ylethyl)-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-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-N-[2,2,2-tr is(fluoranyl)-1-pyridin-3-yl-ethyl]-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-(tetralin-6-yloxymethyl)-N-[2,2,2-trifluoro-1-(3-pyridyl )ethyl]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/C22H20F3N3O3/c23-22(24,25)20(16-6-3-9-26-12-16)27 -21(29)19-11-18(31-28-19)13-30-17-8-7-14-4-1-2-5-15(14)10-17/h3,6-12,20H,1-2,4 -5,13H2,(H,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "COQSUFWQMCGSLD-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 { 44, 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 "431.14567599" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H20F3N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "431.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=C(C1)C=CC(=C2)OCC3=CC(=NO3)C(=O)NC(C4=CN=CC=C4)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 "C1CCC2=C(C1)C=CC(=C2)OCC3=CC(=NO3)C(=O)NC(C4=CN=CC=C4)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 { 772, 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 "431.14567599" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }