PC-Compounds ::= { { id { id cid 49791092 }, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 13, 13, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 28, 29, 29 }, aid2 { 28, 30, 10, 12, 14, 27, 14, 18, 35, 12, 17, 27, 46, 47, 10, 11, 31, 32, 14, 33, 12, 13, 15, 16, 19, 20, 17, 34, 36, 21, 37, 38, 22, 39, 23, 40, 25, 26, 24, 27, 24, 41, 42, 28, 43, 29, 44, 30, 30, 45 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, 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, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 10, above 3, top 9, bottom 14, below 33, 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 { { 94939, 10, -4 }, { 114939, 10, -4 }, { 64103, 10, -4 }, { 84939, 10, -4 }, { 2, 10, 0 }, { 84939, 10, -4 }, { 45981, 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 }, { 94939, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 99939, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 94939, 10, -4 }, { 109939, 10, -4 }, { 2866, 10, -3 }, { 99939, 10, -4 }, { 114939, 10, -4 }, { 109939, 10, -4 }, { 69477, 10, -4 }, { 61593, 10, -4 }, { 72756, 10, -4 }, { 31951, 10, -4 }, { 81839, 10, -4 }, { 31951, 10, -4 }, { 100765, 10, -4 }, { 93863, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 88739, 10, -4 }, { 113039, 10, -4 }, { 121139, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 } }, y { { -48201, 10, -4 }, { -48201, 10, -4 }, { -12947, 10, -4 }, { 3761, 10, -4 }, { 30101, 10, -4 }, { -1356, 10, -3 }, { -14899, 10, -4 }, { 45101, 10, -4 }, { 3148, 10, -4 }, { -4899, 10, -4 }, { 101, 10, -4 }, { -9899, 10, -4 }, { 5101, 10, -4 }, { -4899, 10, -4 }, { 15101, 10, -4 }, { 101, 10, -4 }, { -9899, 10, -4 }, { -1356, 10, -3 }, { 20101, 10, -4 }, { 20101, 10, -4 }, { -2222, 10, -3 }, { 30101, 10, -4 }, { 30101, 10, -4 }, { 35101, 10, -4 }, { -3088, 10, -3 }, { -2222, 10, -3 }, { 35101, 10, -4 }, { -3954, 10, -3 }, { -3088, 10, -3 }, { -3954, 10, -3 }, { 624, 10, -3 }, { 8817, 10, -4 }, { -10422, 10, -4 }, { 3201, 10, -4 }, { -18929, 10, -4 }, { -12999, 10, -4 }, { -11439, 10, -4 }, { -7454, 10, -4 }, { 17001, 10, -4 }, { 17001, 10, -4 }, { 33201, 10, -4 }, { 41301, 10, -4 }, { -3088, 10, -3 }, { -1685, 10, -3 }, { -3088, 10, -3 }, { 48201, 10, -4 }, { 48201, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 11, 11, 13, 15, 15, 16, 19, 20, 21, 21, 22, 23, 25, 26, 28, 29 }, aid2 { 12, 17, 14, 12, 13, 16, 19, 20, 17, 22, 23, 25, 26, 24, 24, 28, 29, 30, 30 } } } } } }, 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 { 637, 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 6 }, { 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 5 }, { 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 8000000000005801D000001F00100000000C14E19A0E3C8492C81400A802317754028288203522 2008D8A17C6CD80E2672C4B59F8F3928E4D611D8E987B8DDF28E80000200000000000000040000 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-[(3,4-difluorophenyl)methyl]-2,3-d ihydrofuro[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-[(3,4-difluorophenyl)methyl]-2,3-d ihydrofuro[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-[(3,4-difluorophenyl)methyl ]-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-[(3,4-difluorophenyl)methyl]-2,3-d ihydrofuro[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-[[3,4-bis(fluoranyl)phenyl]met hyl]-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-(3,4-difluorobenzyl)-2,3-dihydrofu ro[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/C22H17F2N3O3/c23-17-5-4-12(8-18(17)24)11-27-21(29 )19-10-16-15(6-7-26-22(16)30-19)13-2-1-3-14(9-13)20(25)28/h1-9,19H,10-11H2,(H2 ,25,28)(H,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UHPRHRQYDUVIFK-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 { 28, 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 "409.12379774" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H17F2N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.4" }, { 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)NCC4=CC(=C(C=C 4)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)NCC4=CC(=C(C=C 4)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 "409.12379774" } }, count { heavy-atom 30, 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 } } }