PC-Compounds ::= { { id { id cid 49795600 }, 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 }, element { f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 11, 11, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 20, 8, 10, 12, 19, 25, 12, 16, 30, 10, 15, 8, 9, 26, 27, 12, 28, 10, 11, 13, 14, 17, 18, 15, 29, 31, 19, 32, 33, 20, 34, 21, 35, 23, 22, 22, 36, 37, 24, 38, 25, 39, 40 }, order { single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 2, top 7, bottom 12, below 28, 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 }, conformers { { x { { 45981, 10, -4 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 92564, 10, -4 }, { 67619, 10, -4 }, { 2866, 10, -3 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 82619, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 78551, 10, -4 }, { 85983, 10, -4 }, { 94643, 10, -4 }, { 52156, 10, -4 }, { 44272, 10, -4 }, { 55436, 10, -4 }, { 14631, 10, -4 }, { 64519, 10, -4 }, { 14631, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 72487, 10, -4 }, { 85335, 10, -4 }, { 100307, 10, -4 } }, y { { 36574, 10, -4 }, { -11474, 10, -4 }, { 5234, 10, -4 }, { -21792, 10, -4 }, { -12087, 10, -4 }, { -13426, 10, -4 }, { 4621, 10, -4 }, { -3426, 10, -4 }, { 1574, 10, -4 }, { -8426, 10, -4 }, { 6574, 10, -4 }, { -3426, 10, -4 }, { 16574, 10, -4 }, { 1574, 10, -4 }, { -8426, 10, -4 }, { -12087, 10, -4 }, { 21574, 10, -4 }, { 21574, 10, -4 }, { -20747, 10, -4 }, { 31574, 10, -4 }, { 31574, 10, -4 }, { 36574, 10, -4 }, { -29882, 10, -4 }, { -36574, 10, -4 }, { -31574, 10, -4 }, { 7713, 10, -4 }, { 1029, 10, -3 }, { -8949, 10, -4 }, { 4674, 10, -4 }, { -17456, 10, -4 }, { -11526, 10, -4 }, { -9966, 10, -4 }, { -5981, 10, -4 }, { 18474, 10, -4 }, { 18474, 10, -4 }, { 34674, 10, -4 }, { 42774, 10, -4 }, { -31171, 10, -4 }, { -4274, 10, -3 }, { -34095, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 8, 9, 9, 11, 13, 13, 14, 17, 18, 19, 20, 21, 23, 24 }, aid2 { 19, 25, 10, 15, 12, 10, 11, 14, 17, 18, 15, 20, 21, 23, 22, 22, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.21" }, 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 { 478, 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 5 }, { 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 1 }, { 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 '00000371C07B31000000000000000000000000000001224000003C40 0000000000005801F000001F00100000000C14E19A0E3C8492C81440A802B977D4028288203522 2008D8A1FE6CD80E2672C4B5BF8F3928E4D611D8E987B8DDF28E80000000000000000000000000 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-fluorophenyl)-N-(2-furylmethyl)-2,3-dihydrofuro[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-fluorophenyl)-N-(2-furanylmethyl)-2,3-dihydrofuro[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-fluorophenyl)-N-(furan-2-ylmethyl)-2,3-dihydro furo[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-fluorophenyl)-N-(furan-2-ylmethyl)-2,3-dihydrofuro[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-fluorophenyl)-N-(furan-2-ylmethyl)-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-fluorophenyl)-N-(2-furfuryl)-2,3-dihydrofuro[2,3-b]py ridine-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/C19H15FN2O3/c20-13-4-1-3-12(9-13)15-6-7-21-19-16( 15)10-17(25-19)18(23)22-11-14-5-2-8-24-14/h1-9,17H,10-11H2,(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HDKOJFVPEIQYES-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 { 29, 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 "338.10667051" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H15FN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.3" }, { 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)F)C(=O)NCC4=CC=CO4" }, { 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)F)C(=O)NCC4=CC=CO4" }, { 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 { 644, 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 "338.10667051" } }, count { heavy-atom 25, 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 } } }