PC-Compounds ::= { { id { id cid 49790513 }, 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 }, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 14, 14, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 31, 31, 31, 11, 13, 15, 30, 13, 18, 15, 21, 36, 30, 46, 47, 11, 12, 32, 33, 15, 34, 13, 14, 16, 17, 19, 20, 18, 35, 37, 22, 38, 23, 39, 24, 26, 25, 30, 25, 40, 27, 41, 42, 28, 43, 29, 31, 29, 44, 45 }, order { single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 4, top 10, bottom 15, below 34, 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 }, conformers { { x { { 106279, 10, -4 }, { 119939, 10, -4 }, { 1236, 10, -2 }, { 64103, 10, -4 }, { 84939, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 84939, 10, -4 }, { 2866, 10, -3 }, { 64103, 10, -4 }, { 69939, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 79939, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 94939, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 99939, 10, -4 }, { 45981, 10, -4 }, { 99939, 10, -4 }, { 109939, 10, -4 }, { 109939, 10, -4 }, { 114939, 10, -4 }, { 2866, 10, -3 }, { 114939, 10, -4 }, { 69477, 10, -4 }, { 61593, 10, -4 }, { 72756, 10, -4 }, { 31951, 10, -4 }, { 81839, 10, -4 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 96839, 10, -4 }, { 45981, 10, -4 }, { 96839, 10, -4 }, { 113039, 10, -4 }, { 121139, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 } }, y { { -4229, 10, -4 }, { -569, 10, -4 }, { -1423, 10, -3 }, { -25937, 10, -4 }, { -9229, 10, -4 }, { 1711, 10, -3 }, { -2789, 10, -3 }, { -2655, 10, -3 }, { 3211, 10, -3 }, { -9842, 10, -4 }, { -1789, 10, -3 }, { -1289, 10, -3 }, { -2289, 10, -3 }, { -789, 10, -3 }, { -1789, 10, -3 }, { 211, 10, -3 }, { -1289, 10, -3 }, { -2289, 10, -3 }, { 711, 10, -3 }, { 711, 10, -3 }, { -2655, 10, -3 }, { 1711, 10, -3 }, { 1711, 10, -3 }, { -1789, 10, -3 }, { 2211, 10, -3 }, { -3521, 10, -3 }, { -1789, 10, -3 }, { -3521, 10, -3 }, { -2655, 10, -3 }, { 2211, 10, -3 }, { -9229, 10, -4 }, { -675, 10, -3 }, { -4173, 10, -4 }, { -23413, 10, -4 }, { -979, 10, -3 }, { -31919, 10, -4 }, { -2599, 10, -3 }, { 401, 10, -3 }, { 401, 10, -3 }, { 2021, 10, -3 }, { -1252, 10, -3 }, { 2831, 10, -3 }, { -4058, 10, -3 }, { -4058, 10, -3 }, { -2655, 10, -3 }, { 3521, 10, -3 }, { 3521, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 11, 12, 12, 14, 16, 16, 17, 19, 20, 21, 21, 22, 23, 24, 26, 27, 28 }, aid2 { 13, 18, 15, 13, 14, 17, 19, 20, 18, 22, 23, 24, 26, 25, 25, 27, 28, 29, 29 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 674, 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 7 }, { 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 2 }, { 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 4 }, { 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 '00000371E07B31800000000000000000000000000001200000003C60 8000000000005801D000001F00100000000C1CE19A163CC492C81400A802357754028288203522 2008D8217C6CD80E2672C4B59F8F3928E4D411D8E987B8DDF28E80000240000000000000048000 000000000000000000'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 "4-(3-carbamoylphenyl)-N-[3-(trifluoromethyl)phenyl]-2,3-di hydrofuro[2,3-b]pyridine-2-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 "4-(3-carbamoylphenyl)-N-[3-(trifluoromethyl)phenyl]-2,3-di hydrofuro[2,3-b]pyridine-2-carboxamide" }, { 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 "4-(3-carbamoylphenyl)-N-[3-(trifluoromethyl)phenyl] -2,3-dihydrofuro[2,3-b]pyridine-2-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 "4-(3-carbamoylphenyl)-N-[3-(trifluoromethyl)phenyl]-2,3-di hydrofuro[2,3-b]pyridine-2-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 "4-(3-aminocarbonylphenyl)-N-[3-(trifluoromethyl)phenyl]-2, 3-dihydrofuro[2,3-b]pyridine-2-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 "4-(3-carbamoylphenyl)-N-[3-(trifluoromethyl)phenyl]-2,3-di hydrofuro[2,3-b]pyridine-2-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/C22H16F3N3O3/c23-22(24,25)14-5-2-6-15(10-14)28-20 (30)18-11-17-16(7-8-27-21(17)31-18)12-3-1-4-13(9-12)19(26)29/h1-10,18H,11H2,(H 2,26,29)(H,28,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BLACNFJOCFZJHH-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 { 35, 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 "427.11437587" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H16F3N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "427.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(OC2=NC=CC(=C21)C3=CC(=CC=C3)C(=O)N)C(=O)NC4=CC=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 "C1C(OC2=NC=CC(=C21)C3=CC(=CC=C3)C(=O)N)C(=O)NC4=CC=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 { 943, 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 "427.11437587" } }, 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 } } }