PC-Compounds ::= { { id { id cid 69376697 }, 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 }, element { f, f, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 20, 20, 21, 21, 22, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 23, 23, 23, 12, 19, 12, 18, 34, 22, 24, 19, 41, 42, 10, 11, 12, 29, 13, 14, 19, 30, 31, 16, 32, 17, 33, 16, 17, 23, 35, 36, 20, 24, 21, 37, 22, 25, 26, 38, 27, 39, 28, 40, 28, 43, 44 }, order { single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 12, below 29, 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 }, conformers { { x { { 120942, 10, -4 }, { 124603, 10, -4 }, { 110942, 10, -4 }, { 72641, 10, -4 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 115942, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 75932, 10, -4 }, { 79181, 10, -4 }, { 75196, 10, -4 }, { 98622, 10, -4 }, { 84592, 10, -4 }, { 63981, 10, -4 }, { 112651, 10, -4 }, { 98622, 10, -4 }, { 4666, 10, -3 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 95331, 10, -4 }, { 84592, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { -1106, 10, -3 }, { -2472, 10, -3 }, { -2838, 10, -3 }, { -1472, 10, -3 }, { 1028, 10, -3 }, { 28, 10, -3 }, { -1972, 10, -3 }, { 2528, 10, -3 }, { 28, 10, -3 }, { -472, 10, -3 }, { 1028, 10, -3 }, { -472, 10, -3 }, { 28, 10, -3 }, { -1472, 10, -3 }, { -1472, 10, -3 }, { -472, 10, -3 }, { -1972, 10, -3 }, { -472, 10, -3 }, { 1528, 10, -3 }, { 28, 10, -3 }, { -472, 10, -3 }, { -1472, 10, -3 }, { -1972, 10, -3 }, { -1472, 10, -3 }, { 627, 10, -4 }, { -20066, 10, -4 }, { -4512, 10, -4 }, { -14928, 10, -4 }, { 338, 10, -3 }, { 16106, 10, -4 }, { 9204, 10, -4 }, { 648, 10, -3 }, { -1782, 10, -3 }, { 648, 10, -3 }, { -162, 10, -3 }, { -2592, 10, -3 }, { 648, 10, -3 }, { -1782, 10, -3 }, { 6826, 10, -4 }, { -26266, 10, -4 }, { 2838, 10, -3 }, { 2838, 10, -3 }, { -1391, 10, -4 }, { -18049, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 10, 10, 13, 14, 15, 15, 18, 18, 20, 21, 21, 22, 25, 26, 27 }, aid2 { 22, 24, 11, 13, 14, 16, 17, 16, 17, 20, 24, 21, 22, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 561, 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 '00000371E07B31800000000000000000000000000000000000003C60 80000000000000B1F400001F00100000000D08C19E143CC0F2C81000A803357754008280203112 2008D8213874980860F2C09591942008609400C8C8071D88C08EC0000000000200008000000000 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 "N-(3-quinolyl)-2-[4-(trifluoromethyl)phenyl]butanediamide" }, { 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 "N-(3-quinolinyl)-2-[4-(trifluoromethyl)phenyl]butanediamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-quinolin-3-yl-2-[4-(trifluoromethyl)phenyl]butane diamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-quinolin-3-yl-2-[4-(trifluoromethyl)phenyl]butanediamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-quinolin-3-yl-2-[4-(trifluoromethyl)phenyl]butanediamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3-quinolyl)-2-[4-(trifluoromethyl)phenyl]succinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H16F3N3O2/c21-20(22,23)14-7-5-12(6-8-14)16(10- 18(24)27)19(28)26-15-9-13-3-1-2-4-17(13)25-11-15/h1-9,11,16H,10H2,(H2,24,27)(H ,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DQCNRWHWHUOBEA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 33, 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 "387.11946125" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H16F3N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C=C(C=N2)NC(=O)C(CC(=O)N)C3=CC=C(C=C3)C(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 "C1=CC=C2C(=C1)C=C(C=N2)NC(=O)C(CC(=O)N)C3=CC=C(C=C3)C(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 { 851, 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 "387.11946125" } }, count { heavy-atom 28, 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 } } }