PC-Compounds ::= { { id { id cid 44552613 }, 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 }, element { f, f, f, o, o, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32 }, aid2 { 32, 32, 32, 14, 16, 19, 25, 33, 55, 33, 13, 19, 22, 25, 26, 48, 26, 30, 13, 14, 20, 21, 18, 16, 17, 34, 35, 36, 37, 25, 38, 39, 19, 40, 23, 41, 24, 42, 43, 44, 45, 24, 46, 47, 27, 28, 49, 29, 31, 30, 50, 51, 52, 53, 54, 33 }, order { single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 105811, 10, -4 }, { 9215, 10, -3 }, { 95811, 10, -4 }, { 32018, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 118131, 10, -4 }, { 109471, 10, -4 }, { 32018, 10, -4 }, { 57998, 10, -4 }, { 66659, 10, -4 }, { 23358, 10, -4 }, { 23358, 10, -4 }, { 32018, 10, -4 }, { 40678, 10, -4 }, { 40678, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 40678, 10, -4 }, { 14418, 10, -4 }, { 14418, 10, -4 }, { 32018, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 49338, 10, -4 }, { 57998, 10, -4 }, { 49338, 10, -4 }, { 49338, 10, -4 }, { 57998, 10, -4 }, { 66659, 10, -4 }, { 40678, 10, -4 }, { 100811, 10, -4 }, { 109471, 10, -4 }, { 38557, 10, -4 }, { 34572, 10, -4 }, { 42798, 10, -4 }, { 46784, 10, -4 }, { 51459, 10, -4 }, { 55444, 10, -4 }, { 46047, 10, -4 }, { 1449, 10, -3 }, { 1449, 10, -3 }, { 25818, 10, -4 }, { 32018, 10, -4 }, { 38218, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 63368, 10, -4 }, { 43969, 10, -4 }, { 57998, 10, -4 }, { 72028, 10, -4 }, { 43778, 10, -4 }, { 35309, 10, -4 }, { 37578, 10, -4 }, { 123501, 10, -4 } }, y { { 4687, 10, -3 }, { 5053, 10, -3 }, { 6419, 10, -3 }, { 462, 10, -2 }, { 162, 10, -2 }, { 812, 10, -2 }, { 5553, 10, -3 }, { 7053, 10, -3 }, { 162, 10, -2 }, { 812, 10, -2 }, { 962, 10, -2 }, { 312, 10, -2 }, { 212, 10, -2 }, { 362, 10, -2 }, { 612, 10, -2 }, { 512, 10, -2 }, { 662, 10, -2 }, { 312, 10, -2 }, { 212, 10, -2 }, { 36547, 10, -4 }, { 15853, 10, -4 }, { 62, 10, -2 }, { 31408, 10, -4 }, { 20992, 10, -4 }, { 762, 10, -2 }, { 912, 10, -2 }, { 962, 10, -2 }, { 1062, 10, -2 }, { 1112, 10, -2 }, { 1062, 10, -2 }, { 1112, 10, -2 }, { 5553, 10, -3 }, { 6053, 10, -3 }, { 67026, 10, -4 }, { 60123, 10, -4 }, { 45374, 10, -4 }, { 52277, 10, -4 }, { 60374, 10, -4 }, { 67277, 10, -4 }, { 343, 10, -2 }, { 42746, 10, -4 }, { 9654, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 34529, 10, -4 }, { 17871, 10, -4 }, { 781, 10, -2 }, { 931, 10, -2 }, { 1174, 10, -2 }, { 1093, 10, -2 }, { 116569, 10, -4 }, { 1143, 10, -2 }, { 105831, 10, -4 }, { 5863, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 11, 11, 12, 12, 12, 13, 14, 18, 20, 21, 23, 26, 27, 28, 29 }, aid2 { 13, 19, 26, 30, 13, 14, 20, 21, 18, 19, 23, 24, 24, 27, 28, 29, 30 } } } } } }, 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 { 632, 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 9 }, { 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 6 }, { 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 '00000371E07B39800000000000000000000000000000000000003C40 8000000000000081C000001F00100800000C0CE19A163FF893C81600A80237F77C008288293122 2009D821386CD8882672C0B9998630086ED703C8E927B2C0200E00000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(1-methyl-2-oxo-4-quinolyl)oxy]-N-(4-methyl-2-pyridyl)b utanamide;2,2,2-trifluoroacetic acid" }, { 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 "4-[(1-methyl-2-oxo-4-quinolinyl)oxy]-N-(4-methyl-2-pyridin yl)butanamide;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(1-methyl-2-oxoquinolin-4-yl)oxy-N-(4-methylpyrid in-2-yl)butanamide;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(1-methyl-2-oxoquinolin-4-yl)oxy-N-(4-methylpyridin-2-yl )butanamide;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(1-methyl-2-oxidanylidene-quinolin-4-yl)oxy-N-(4-methylp yridin-2-yl)butanamide;2,2,2-tris(fluoranyl)ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(2-keto-1-methyl-4-quinolyl)oxy]-N-(4-methyl-2-pyridyl) butyramide;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H21N3O3.C2HF3O2/c1-14-9-10-21-18(12-14)22-19(2 4)8-5-11-26-17-13-20(25)23(2)16-7-4-3-6-15(16)17;3-2(4,5)1(6)7/h3-4,6-7,9-10,1 2-13H,5,8,11H2,1-2H3,(H,21,22,24);(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JAOINXWEFKZYIL-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "465.15115530" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H22F3N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "465.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=NC=C1)NC(=O)CCCOC2=CC(=O)N(C3=CC=CC=C32)C.C(=O)(C( F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=NC=C1)NC(=O)CCCOC2=CC(=O)N(C3=CC=CC=C32)C.C(=O)(C( F)(F)F)O" }, { 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 { 109, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "465.15115530" } }, 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 2, tautomers -1 } } }