PC-Compounds ::= { { id { id cid 60160483 }, 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 }, element { o, o, n, n, 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, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 5, 13, 13, 6, 10, 11, 18, 19, 6, 7, 8, 20, 21, 9, 22, 23, 11, 24, 25, 10, 26, 27, 28, 29, 12, 14, 30, 15, 16, 17, 31, 32, 33, 18, 34, 19, 35, 36, 37 }, order { single, single, double, 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, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 8, parity any, type tetrahedral }, planar { left 11, ltop 3, lbottom 8, right 12, rtop 30, rbottom 14, 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 }, conformers { { x { { 37912, 10, -4 }, { 54643, 10, -4 }, { 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 }, { 83059, 10, -4 }, { 74399, 10, -4 }, { 91719, 10, -4 }, { 83059, 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 }, { 36407, 10, -4 }, { 40791, 10, -4 }, { 48384, 10, -4 }, { 83059, 10, -4 }, { 69029, 10, -4 }, { 97089, 10, -4 }, { 83059, 10, -4 } }, y { { -6207, 10, -4 }, { -1069, 10, -3 }, { 13111, 10, -4 }, { -1977, 10, -4 }, { 3452, 10, -4 }, { 22938, 10, -4 }, { -5205, 10, -4 }, { -1636, 10, -4 }, { 387, 10, -4 }, { 1, 10, 0 }, { 8023, 10, -4 }, { 13023, 10, -4 }, { -13278, 10, -4 }, { 8023, 10, -4 }, { -22938, 10, -4 }, { 13023, 10, -4 }, { -1977, 10, -4 }, { 8023, 10, -4 }, { -6977, 10, -4 }, { 28261, 10, -4 }, { 23857, 10, -4 }, { -9892, 10, -4 }, { -9796, 10, -4 }, { -7522, 10, -4 }, { -3414, 10, -4 }, { 271, 10, -3 }, { -5087, 10, -4 }, { 162, 10, -2 }, { 10838, 10, -4 }, { 19223, 10, -4 }, { -21333, 10, -4 }, { -28926, 10, -4 }, { -24542, 10, -4 }, { 19223, 10, -4 }, { -5077, 10, -4 }, { 11123, 10, -4 }, { -13177, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 14, 14, 16, 17 }, aid2 { 18, 19, 6, 16, 17, 18, 19 } } } } } }, 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 { 388, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 3 }, { 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 '00000371E07330000000000000000000000000000001600000002C58 00000580000000018000001E00000000000C4CC19A043E8893081400A80234F74C008280203102 2008D8203864980A2062C0919187200866C000D8C8073000000E00000000000000000000000000 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 ] acetate" }, { 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 "acetic 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] acetate" }, { 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] acetate" }, { 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] ethanoate" }, { 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 "acetic 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/C15H18N2O2/c1-12(18)19-15-5-2-8-17(11-15)14(10-15 )9-13-3-6-16-7-4-13/h3-4,6-7,9H,2,5,8,10-11H2,1H3/b14-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YHLKIJWDLMZUTD-NTEUORMPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 17, 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 "258.136827821" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H18N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "258.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)OC12CCCN(C1)C(=CC3=CC=NC=C3)C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)OC12CCCN(C1)/C(=C/C3=CC=NC=C3)/C2" }, { 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 { 424, 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 "258.136827821" } }, count { heavy-atom 19, 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 } } }