PC-Compounds ::= { { id { id cid 49792219 }, 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 }, element { cl, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27 }, aid2 { 25, 20, 8, 10, 12, 12, 15, 32, 10, 16, 8, 9, 28, 29, 12, 30, 10, 11, 13, 14, 17, 18, 16, 31, 19, 33, 34, 35, 20, 36, 21, 37, 22, 23, 24, 24, 38, 25, 39, 26, 40, 41, 27, 27, 42, 43 }, order { single, single, single, single, double, 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, single, double, single, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 7, bottom 12, below 30, 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 }, conformers { { x { { 107619, 10, -4 }, { 45981, 10, -4 }, { 46783, 10, -4 }, { 67619, 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 }, { 77619, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 82619, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 52156, 10, -4 }, { 44272, 10, -4 }, { 55436, 10, -4 }, { 14631, 10, -4 }, { 64519, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 95719, 10, -4 }, { 71419, 10, -4 }, { 2866, 10, -3 }, { 79519, 10, -4 }, { 95719, 10, -4 } }, y { { -2866, 10, -3 }, { 3732, 10, -3 }, { -10727, 10, -4 }, { 5981, 10, -4 }, { -1134, 10, -3 }, { -1268, 10, -3 }, { 5368, 10, -4 }, { -2679, 10, -4 }, { 2321, 10, -4 }, { -7679, 10, -4 }, { 7321, 10, -4 }, { -2679, 10, -4 }, { 1732, 10, -3 }, { 2321, 10, -4 }, { -1134, 10, -3 }, { -7679, 10, -4 }, { 2232, 10, -3 }, { 2232, 10, -3 }, { -2, 10, 0 }, { 3232, 10, -3 }, { 3232, 10, -3 }, { -2, 10, 0 }, { -2866, 10, -3 }, { 3732, 10, -3 }, { -2866, 10, -3 }, { -3732, 10, -3 }, { -3732, 10, -3 }, { 846, 10, -3 }, { 11037, 10, -4 }, { -8203, 10, -4 }, { 5421, 10, -4 }, { -16709, 10, -4 }, { -9219, 10, -4 }, { -5234, 10, -4 }, { -1078, 10, -3 }, { 1922, 10, -3 }, { 1922, 10, -3 }, { 3542, 10, -3 }, { -14631, 10, -4 }, { -2866, 10, -3 }, { 4352, 10, -3 }, { -4269, 10, -3 }, { -4269, 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, 8, 9, 9, 11, 13, 13, 14, 17, 18, 19, 19, 20, 21, 22, 23, 25, 26 }, aid2 { 10, 16, 12, 10, 11, 14, 17, 18, 16, 20, 21, 22, 23, 24, 24, 25, 26, 27, 27 } } } } } }, 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 { 522, 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 '00000371E07B31000400000000000000000000000001200000003C60 8000000000005801D000001F02100000000C16E19A2E3C8492C81400A802317754028288203127 2008D8A17C6E980E2672C5B39F8F3828E4D611D8E807B8DDF28E80000020000000000000004000 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-chlorophenyl)methyl]-4-(3-fluorophenyl)-2,3-dihydrof uro[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-chlorophenyl)methyl]-4-(3-fluorophenyl)-2,3-dihydrof uro[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-chlorophenyl)methyl]-4-(3-fluorophenyl)-2,3-d ihydrofuro[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-chlorophenyl)methyl]-4-(3-fluorophenyl)-2,3-dihydrof uro[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-chlorophenyl)methyl]-4-(3-fluorophenyl)-2,3-dihydrof uro[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-chlorobenzyl)-4-(3-fluorophenyl)-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/C21H16ClFN2O2/c22-15-5-1-3-13(9-15)12-25-20(26)19 -11-18-17(7-8-24-21(18)27-19)14-4-2-6-16(23)10-14/h1-10,19H,11-12H2,(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BWTRNBYNBMIGBT-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 { 44, 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 "382.0884336" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H16ClFN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "382.8" }, { 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(=CC=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 "C1C(OC2=NC=CC(=C21)C3=CC(=CC=C3)F)C(=O)NCC4=CC(=CC=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 { 512, 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 "382.0884336" } }, count { heavy-atom 27, 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 } } }