PC-Compounds ::= { { id { id cid 67509791 }, 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, 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, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 29, 29, 29, 17, 28, 16, 21, 10, 16, 31, 21, 23, 47, 23, 27, 11, 12, 30, 13, 14, 32, 33, 34, 17, 35, 19, 36, 21, 24, 25, 37, 18, 20, 22, 26, 20, 38, 39, 23, 40, 41, 42, 43, 44, 45, 46, 27, 48, 49, 29, 50, 51 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 12, below 30, 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 { { 123923, 10, -4 }, { 120263, 10, -4 }, { 110263, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 57741, 10, -4 }, { 49272, 10, -4 }, { 51541, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 40611, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 31951, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 } }, y { { 2, 10, 0 }, { 3366, 10, -3 }, { 1634, 10, -3 }, { 25, 10, -1 }, { 15, 10, -1 }, { -35, 10, -1 }, { 15, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { 25, 10, -1 }, { 3, 10, 0 }, { 3, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { -35, 10, -1 }, { 1, 10, 0 }, { 3, 10, 0 }, { -0, 10, 0 }, { 45, 10, -1 }, { 4, 10, 0 }, { -3, 10, 0 }, { -5, 10, -1 }, { -15, 10, -1 }, { -45, 10, -1 }, { -3, 10, 0 }, { -5, 10, -1 }, { -15, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { 219, 10, -2 }, { 119, 10, -2 }, { 35369, 10, -4 }, { 331, 10, -2 }, { 24631, 10, -4 }, { 188, 10, -2 }, { 431, 10, -2 }, { -288, 10, -2 }, { 512, 10, -2 }, { 431, 10, -2 }, { -19, 10, -2 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 }, { -24631, 10, -4 }, { -269, 10, -2 }, { -35369, 10, -4 }, { -169, 10, -2 }, { -19, 10, -2 }, { -181, 10, -2 }, { 3475, 10, -3 }, { 3475, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 11, 13, 14, 17, 18, 18, 19, 22, 26 }, aid2 { 23, 27, 12, 13, 14, 17, 19, 20, 22, 26, 20, 23, 27 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 557, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B31800000000000000000000000000000000000003C40 0000000000000001C000001F00100000000D2CE19A163FB692C81400A802337774008288293522 2009D8A13E6CD88C2672C4BD9B863928ECD713C8E9A7B4C0B00E00000100000000000000020000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-methylpropanoylamino)-N-[1-[3-(2,2,2-trifluoroethoxy) phenyl]ethyl]pyridine-4-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(2-methyl-1-oxopropyl)amino]-N-[1-[3-(2,2,2-trifluoroet hoxy)phenyl]ethyl]-4-pyridinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-methylpropanoylamino)-N-[1-[3-(2,2,2-trifluoro ethoxy)phenyl]ethyl]pyridine-4-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-methylpropanoylamino)-N-[1-[3-(2,2,2-trifluoroethoxy) phenyl]ethyl]pyridine-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-methylpropanoylamino)-N-[1-[3-[2,2,2-tris(fluoranyl)e thoxy]phenyl]ethyl]pyridine-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(isobutyrylamino)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl] ethyl]isonicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H22F3N3O3/c1-12(2)18(27)26-17-10-15(7-8-24-17) 19(28)25-13(3)14-5-4-6-16(9-14)29-11-20(21,22)23/h4-10,12-13H,11H2,1-3H3,(H,25 ,28)(H,24,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HKVHDZNVIMVDGK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 37, 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 "409.16132606" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H22F3N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C(=O)NC1=NC=CC(=C1)C(=O)NC(C)C2=CC(=CC=C2)OCC(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C(=O)NC1=NC=CC(=C1)C(=O)NC(C)C2=CC(=CC=C2)OCC(F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 803, 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 "409.16132606" } }, count { heavy-atom 29, 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 } } }