PC-Compounds ::= { { id { id cid 60160437 }, 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 }, element { o, o, o, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23 }, aid2 { 6, 14, 14, 16, 23, 7, 11, 12, 20, 21, 7, 8, 9, 24, 25, 10, 26, 27, 12, 28, 29, 11, 30, 31, 32, 33, 13, 15, 34, 16, 17, 18, 19, 20, 35, 21, 36, 22, 37, 38, 39, 23, 40, 41 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 9, parity any, type tetrahedral }, planar { left 12, ltop 4, lbottom 9, right 13, rtop 34, rbottom 15, parity opposite, type planar } }, 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 }, conformers { { x { { 37912, 10, -4 }, { 54643, 10, -4 }, { 3306, 10, -3 }, { 43089, 10, -4 }, { 91719, 10, -4 }, { 40501, 10, -4 }, { 35723, 10, -4 }, { 2829, 10, -3 }, { 5449, 10, -3 }, { 2, 10, 0 }, { 22756, 10, -4 }, { 57078, 10, -4 }, { 65738, 10, -4 }, { 44984, 10, -4 }, { 74399, 10, -4 }, { 42395, 10, -4 }, { 74399, 10, -4 }, { 83059, 10, -4 }, { 48688, 10, -4 }, { 83059, 10, -4 }, { 91719, 10, -4 }, { 43242, 10, -4 }, { 33583, 10, -4 }, { 38901, 10, -4 }, { 29591, 10, -4 }, { 24232, 10, -4 }, { 32457, 10, -4 }, { 52541, 10, -4 }, { 6043, 10, -3 }, { 14252, 10, -4 }, { 17089, 10, -4 }, { 22706, 10, -4 }, { 16613, 10, -4 }, { 65738, 10, -4 }, { 69029, 10, -4 }, { 83059, 10, -4 }, { 5488, 10, -3 }, { 83059, 10, -4 }, { 97089, 10, -4 }, { 45464, 10, -4 }, { 28764, 10, -4 } }, y { { 1872, 10, -4 }, { -2611, 10, -4 }, { -18442, 10, -4 }, { 2119, 10, -3 }, { 6102, 10, -4 }, { 11531, 10, -4 }, { 31017, 10, -4 }, { 2875, 10, -4 }, { 6443, 10, -4 }, { 8466, 10, -4 }, { 18079, 10, -4 }, { 16102, 10, -4 }, { 21102, 10, -4 }, { -5199, 10, -4 }, { 16102, 10, -4 }, { -14858, 10, -4 }, { 6102, 10, -4 }, { 21102, 10, -4 }, { -2263, 10, -3 }, { 1102, 10, -4 }, { 16102, 10, -4 }, { -31017, 10, -4 }, { -28428, 10, -4 }, { 3634, 10, -3 }, { 31936, 10, -4 }, { -1813, 10, -4 }, { -1717, 10, -4 }, { 557, 10, -4 }, { 4665, 10, -4 }, { 10789, 10, -4 }, { 2992, 10, -4 }, { 24279, 10, -4 }, { 18917, 10, -4 }, { 27302, 10, -4 }, { 3002, 10, -4 }, { 27302, 10, -4 }, { -22305, 10, -4 }, { -5098, 10, -4 }, { 19202, 10, -4 }, { -36805, 10, -4 }, { -3233, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 6, 15, 15, 16, 17, 18, 19, 22 }, aid2 { 16, 23, 20, 21, 1, 17, 18, 19, 20, 21, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 487, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B30000000000000000000000000000001624000002C58 0000058000000001E000001E00000000000C4CE19A063C8C93081440A802BCF7CC028288203522 2008D8217E6CD80F2672C4B59F873928E6C011DAE987B826080E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[(7E)-7-(4-pyridylmethylene)-1-azabicyclo[3.2.1]octan-5-yl ] furan-2-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-furancarboxylic acid [(7E)-7-(pyridin-4-ylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[(7E)-7-(pyridin-4-ylmethylidene)-1-azabicyclo[3.2. 1]octan-5-yl] furan-2-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[(7E)-7-(pyridin-4-ylmethylidene)-1-azabicyclo[3.2.1]octan -5-yl] furan-2-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[(7E)-7-(pyridin-4-ylmethylidene)-1-azabicyclo[3.2.1]octan -5-yl] furan-2-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "furan-2-carboxylic acid [(7E)-7-(4-pyridylmethylene)-1-azabicyclo[3.2.1]octan-5-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H18N2O3/c21-17(16-3-1-10-22-16)23-18-6-2-9-20( 13-18)15(12-18)11-14-4-7-19-8-5-14/h1,3-5,7-8,10-11H,2,6,9,12-13H2/b15-11+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GKSOVEXYTBERJQ-RVDMUPIBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 28, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "310.13174244" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H18N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "310.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC2(CC(=CC3=CC=NC=C3)N(C1)C2)OC(=O)C4=CC=CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC2(C/C(=C\C3=CC=NC=C3)/N(C1)C2)OC(=O)C4=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 "2021.10.14" }, value fval { 556, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "310.13174244" } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }