PC-Compounds ::= { { id { id cid 49795855 }, 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 }, element { cl, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28 }, aid2 { 26, 29, 9, 11, 13, 23, 11, 16, 13, 20, 35, 9, 10, 30, 31, 13, 32, 11, 12, 14, 15, 17, 18, 16, 33, 34, 19, 36, 21, 37, 22, 23, 24, 25, 22, 38, 39, 28, 26, 40, 27, 41, 29, 29, 42, 43, 44, 45 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 8, bottom 13, below 32, 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 }, conformers { { x { { 114939, 10, -4 }, { 124939, 10, -4 }, { 64103, 10, -4 }, { 84939, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 84939, 10, -4 }, { 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 }, { 3732, 10, -3 }, { 94939, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 99939, 10, -4 }, { 99939, 10, -4 }, { 109939, 10, -4 }, { 109939, 10, -4 }, { 2866, 10, -3 }, { 114939, 10, -4 }, { 69477, 10, -4 }, { 61593, 10, -4 }, { 72756, 10, -4 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 81839, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 96839, 10, -4 }, { 96839, 10, -4 }, { 113039, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { -3799, 10, -3 }, { -2067, 10, -3 }, { -20057, 10, -4 }, { -3349, 10, -4 }, { 2299, 10, -3 }, { -2201, 10, -3 }, { -2067, 10, -3 }, { -3962, 10, -4 }, { -1201, 10, -3 }, { -701, 10, -3 }, { -1701, 10, -3 }, { -201, 10, -3 }, { -1201, 10, -3 }, { 799, 10, -3 }, { -701, 10, -3 }, { -1701, 10, -3 }, { 1299, 10, -3 }, { 1299, 10, -3 }, { 2299, 10, -3 }, { -2067, 10, -3 }, { 2299, 10, -3 }, { 2799, 10, -3 }, { 2799, 10, -3 }, { -2933, 10, -3 }, { -1201, 10, -3 }, { -2933, 10, -3 }, { -1201, 10, -3 }, { 3799, 10, -3 }, { -2067, 10, -3 }, { -87, 10, -3 }, { 1707, 10, -4 }, { -17533, 10, -4 }, { -391, 10, -3 }, { -2011, 10, -3 }, { -26039, 10, -4 }, { 989, 10, -3 }, { 989, 10, -3 }, { 2609, 10, -3 }, { 3419, 10, -3 }, { -347, 10, -2 }, { -664, 10, -3 }, { -664, 10, -3 }, { 3799, 10, -3 }, { 4419, 10, -3 }, { 3799, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 9, 10, 10, 12, 14, 14, 15, 17, 18, 19, 20, 20, 21, 24, 25, 26, 27 }, aid2 { 11, 16, 13, 11, 12, 15, 17, 18, 16, 19, 21, 22, 24, 25, 22, 26, 27, 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 { 621, 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 '00000371E07B31000400000000000000000000000001200000003C60 8000000000005801D000001F02100000000C1EE19A2E3EC492C81400A802B57754028288203527 2008D8217C6ED80E2672C5B79F8F3928E4D411D8E987B8DDF28E80000200020000000000040004 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-acetylphenyl)-N-(3-chloro-4-fluoro-phenyl)-2,3-dihydr ofuro[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-acetylphenyl)-N-(3-chloro-4-fluorophenyl)-2,3-dihydro furo[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-acetylphenyl)-N-(3-chloro-4-fluorophenyl)-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-acetylphenyl)-N-(3-chloro-4-fluorophenyl)-2,3-dihydro furo[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 "N-(3-chloranyl-4-fluoranyl-phenyl)-4-(3-ethanoylphenyl)-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-acetylphenyl)-N-(3-chloro-4-fluoro-phenyl)-2,3-dihydr ofuro[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/C22H16ClFN2O3/c1-12(27)13-3-2-4-14(9-13)16-7-8-25 -22-17(16)11-20(29-22)21(28)26-15-5-6-19(24)18(23)10-15/h2-10,20H,11H2,1H3,(H, 26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PIGBVSDYPFUCCY-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 { 42, 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 "410.0833482" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H16ClFN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)C1=CC=CC(=C1)C2=C3CC(OC3=NC=C2)C(=O)NC4=CC(=C(C=C4)F )Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)C1=CC=CC(=C1)C2=C3CC(OC3=NC=C2)C(=O)NC4=CC(=C(C=C4)F )Cl" }, { 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 { 683, 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 "410.0833482" } }, count { heavy-atom 29, 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 } } }