PC-Compounds ::= { { id { id cid 56270004 }, 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 }, element { f, f, f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 26, 26, 26, 14, 12, 14, 30, 13, 19, 32, 10, 25, 9, 10, 15, 14, 27, 28, 11, 16, 21, 13, 18, 20, 17, 29, 17, 31, 33, 22, 34, 26, 35, 36, 23, 37, 24, 38, 23, 39, 40, 25, 41, 42 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 59641, 10, -4 }, { 63301, 10, -4 }, { 49641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 72241, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 72241, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 54641, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 40611, 10, -4 }, { 5135, 10, -3 }, { 54641, 10, -4 }, { 5135, 10, -3 }, { 40611, 10, -4 }, { 2866, 10, -3 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 2866, 10, -3 }, { 72169, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 86659, 10, -4 }, { 86659, 10, -4 } }, y { { -27183, 10, -4 }, { -40843, 10, -4 }, { -44503, 10, -4 }, { 14157, 10, -4 }, { -843, 10, -4 }, { -20843, 10, -4 }, { 2381, 10, -3 }, { 24157, 10, -4 }, { 14157, 10, -4 }, { 29157, 10, -4 }, { 39157, 10, -4 }, { -5843, 10, -4 }, { -15843, 10, -4 }, { 9157, 10, -4 }, { 29157, 10, -4 }, { 44157, 10, -4 }, { 39157, 10, -4 }, { -843, 10, -4 }, { -30843, 10, -4 }, { -20843, 10, -4 }, { 44503, 10, -4 }, { -5843, 10, -4 }, { -15843, 10, -4 }, { 39365, 10, -4 }, { 28949, 10, -4 }, { -35843, 10, -4 }, { 8331, 10, -4 }, { 15233, 10, -4 }, { 26057, 10, -4 }, { -3943, 10, -4 }, { 50357, 10, -4 }, { -17743, 10, -4 }, { 42257, 10, -4 }, { 5357, 10, -4 }, { -29767, 10, -4 }, { -36669, 10, -4 }, { -27043, 10, -4 }, { 50703, 10, -4 }, { -2743, 10, -4 }, { -18943, 10, -4 }, { 42486, 10, -4 }, { 25828, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 10, 11, 11, 12, 12, 13, 15, 16, 18, 20, 21, 22, 24 }, aid2 { 10, 25, 10, 15, 11, 16, 21, 13, 18, 20, 17, 17, 22, 23, 24, 23, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 471, 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 6 }, { 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 5 }, { 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 '00000371E07B21800000000000000000000000000000000000003C60 80000000000000B1F400001F00100000000C08C19E143CC0F2C81000A803357754008280203102 2008D8A13874980860F2C09591942008609400C8C8071C88C08E00000200000200200000040000 040040000000000000'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-(8-quinolyl)-N-[2-(2,2,2-trifluoroethylamino)phenyl]acet amide" }, { 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-(8-quinolinyl)-N-[2-(2,2,2-trifluoroethylamino)phenyl]ac etamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-quinolin-8-yl-N-[2-(2,2,2-trifluoroethylamino)phe nyl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-quinolin-8-yl-N-[2-(2,2,2-trifluoroethylamino)phenyl]ace tamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-quinolin-8-yl-N-[2-[2,2,2-tris(fluoranyl)ethylamino]phen yl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(8-quinolyl)-N-[2-(2,2,2-trifluoroethylamino)phenyl]acet amide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H16F3N3O/c20-19(21,22)12-24-15-8-1-2-9-16(15)2 5-17(26)11-14-6-3-5-13-7-4-10-23-18(13)14/h1-10,24H,11-12H2,(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JROJBTXOZJZHPE-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 { 41, 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 "359.12454663" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H16F3N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "359.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)NCC(F)(F)F)NC(=O)CC2=CC=CC3=C2N=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)NCC(F)(F)F)NC(=O)CC2=CC=CC3=C2N=CC=C3" }, { 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 { 54, 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 "359.12454663" } }, count { heavy-atom 26, 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 } } }