PC-Compounds ::= { { id { id cid 49790993 }, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 24, 8, 10, 12, 27, 10, 15, 12, 16, 33, 8, 9, 29, 30, 12, 31, 10, 11, 13, 14, 17, 18, 15, 32, 34, 19, 22, 20, 35, 21, 36, 23, 37, 24, 39, 24, 40, 25, 38, 26, 27, 26, 41, 42, 28, 43, 44, 45 }, order { 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, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 7, bottom 12, below 31, 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 { { 2866, 10, -3 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 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 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 52156, 10, -4 }, { 44272, 10, -4 }, { 55436, 10, -4 }, { 14631, 10, -4 }, { 64519, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 95719, 10, -4 }, { 103819, 10, -4 }, { 107619, 10, -4 }, { 113819, 10, -4 }, { 107619, 10, -4 } }, y { { 3366, 10, -3 }, { -24387, 10, -4 }, { -7679, 10, -4 }, { 981, 10, -4 }, { -2634, 10, -3 }, { -25, 10, -1 }, { -8292, 10, -4 }, { -1634, 10, -3 }, { -1134, 10, -3 }, { -2134, 10, -3 }, { -634, 10, -3 }, { -1634, 10, -3 }, { 366, 10, -3 }, { -1134, 10, -3 }, { -2134, 10, -3 }, { -25, 10, -1 }, { 866, 10, -3 }, { 866, 10, -3 }, { -1634, 10, -3 }, { 1866, 10, -3 }, { 1866, 10, -3 }, { -3366, 10, -3 }, { -1634, 10, -3 }, { 2366, 10, -3 }, { -3366, 10, -3 }, { -25, 10, -1 }, { -7679, 10, -4 }, { -7679, 10, -4 }, { -52, 10, -2 }, { -2623, 10, -4 }, { -21863, 10, -4 }, { -824, 10, -3 }, { -30369, 10, -4 }, { -2444, 10, -3 }, { 556, 10, -3 }, { 556, 10, -3 }, { -1097, 10, -3 }, { -3903, 10, -3 }, { 2176, 10, -3 }, { 2176, 10, -3 }, { -3903, 10, -3 }, { -25, 10, -1 }, { -1388, 10, -3 }, { -7679, 10, -4 }, { -1479, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 9, 9, 11, 13, 13, 14, 16, 16, 17, 18, 19, 20, 21, 22, 23, 25 }, aid2 { 10, 15, 12, 10, 11, 14, 17, 18, 15, 19, 22, 20, 21, 23, 24, 24, 25, 26, 26 } } } } } }, 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 { 578, 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 4 }, { 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 '00000371E07B30000400000000000000000000000001200000003C60 8000000000005801D000001E02100000000C1EE19A263EC492C81400A802B57754028288203527 2008D8217C6ED80E2672C5B79F8F3928E4D411D8E987BCDDF28E84000040000000000800008000 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 "N-(3-acetylphenyl)-4-(4-chlorophenyl)-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 "N-(3-acetylphenyl)-4-(4-chlorophenyl)-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 "N-(3-acetylphenyl)-4-(4-chlorophenyl)-2,3-dihydrofu ro[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 "N-(3-acetylphenyl)-4-(4-chlorophenyl)-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-(4-chlorophenyl)-N-(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 "N-(3-acetylphenyl)-4-(4-chlorophenyl)-2,3-dihydrofuro[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/C22H17ClN2O3/c1-13(26)15-3-2-4-17(11-15)25-21(27) 20-12-19-18(9-10-24-22(19)28-20)14-5-7-16(23)8-6-14/h2-11,20H,12H2,1H3,(H,25,2 7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YZBKWRJHLKAHTC-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 { 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 "392.0927701" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H17ClN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.8" }, { 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)NC(=O)C2CC3=C(C=CN=C3O2)C4=CC=C(C=C4)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)NC(=O)C2CC3=C(C=CN=C3O2)C4=CC=C(C=C4)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 "392.0927701" } }, 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 } } }