PC-Compounds ::= { { id { id cid 60160451 }, 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 }, element { 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, 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, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22 }, aid2 { 5, 13, 13, 6, 10, 11, 21, 22, 6, 7, 8, 23, 24, 9, 25, 26, 11, 27, 28, 10, 29, 30, 31, 32, 12, 15, 33, 14, 16, 17, 18, 19, 20, 34, 35, 36, 37, 38, 39, 40, 41, 42, 21, 43, 22, 44, 45, 46 }, 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, single, single, single, double, single, single, single, single, single, single, 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 33, 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, 42, 43, 44, 45, 46 }, 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 }, { 42395, 10, -4 }, { 74399, 10, -4 }, { 39807, 10, -4 }, { 52055, 10, -4 }, { 32736, 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 }, { 33818, 10, -4 }, { 38202, 10, -4 }, { 45796, 10, -4 }, { 5045, 10, -3 }, { 58043, 10, -4 }, { 53659, 10, -4 }, { 34341, 10, -4 }, { 26747, 10, -4 }, { 31131, 10, -4 }, { 83059, 10, -4 }, { 69029, 10, -4 }, { 97089, 10, -4 }, { 83059, 10, -4 } }, y { { -1378, 10, -4 }, { -586, 10, -3 }, { 17941, 10, -4 }, { 2853, 10, -4 }, { 8282, 10, -4 }, { 27767, 10, -4 }, { -375, 10, -4 }, { 3194, 10, -4 }, { 5217, 10, -4 }, { 1483, 10, -3 }, { 12853, 10, -4 }, { 17853, 10, -4 }, { -8449, 10, -4 }, { -18108, 10, -4 }, { 12853, 10, -4 }, { -27767, 10, -4 }, { -20696, 10, -4 }, { -1552, 10, -3 }, { 17853, 10, -4 }, { 2853, 10, -4 }, { 12853, 10, -4 }, { -2147, 10, -4 }, { 33091, 10, -4 }, { 28687, 10, -4 }, { -5062, 10, -4 }, { -4966, 10, -4 }, { -2692, 10, -4 }, { 1416, 10, -4 }, { 754, 10, -3 }, { -257, 10, -4 }, { 21029, 10, -4 }, { 15668, 10, -4 }, { 24053, 10, -4 }, { -26162, 10, -4 }, { -33756, 10, -4 }, { -29372, 10, -4 }, { -26685, 10, -4 }, { -22301, 10, -4 }, { -14707, 10, -4 }, { -9531, 10, -4 }, { -13915, 10, -4 }, { -21508, 10, -4 }, { 24053, 10, -4 }, { -247, 10, -4 }, { 15953, 10, -4 }, { -8347, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 15, 15, 19, 20 }, aid2 { 21, 22, 6, 19, 20, 21, 22 } } } } } }, 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 { 46, 10, 1 } }, { 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 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 '00000371E07B30000000000000000000000000000001600000002C58 00000580000000018000001E00000000000E4CC19A043E8893081400A80234F74C008280203102 2008D8213864980A2062C0919187200866C000D8C8073000000E00000000000000000000000000 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 ] 2,2-dimethylpropanoate" }, { 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 "2,2-dimethylpropanoic 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] 2,2-dimethylpropanoate" }, { 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] 2,2-dimethylpropanoate" }, { 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] 2,2-dimethylpropanoate" }, { 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 "2,2-dimethylpropionic 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/C18H24N2O2/c1-17(2,3)16(21)22-18-7-4-10-20(13-18) 15(12-18)11-14-5-8-19-9-6-14/h5-6,8-9,11H,4,7,10,12-13H2,1-3H3/b15-11+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UHBBTDDYZXQMHO-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 { 31, 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 "300.183778013" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H24N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "300.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)C(=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(C)(C)C(=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 "300.183778013" } }, count { heavy-atom 22, 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 } } }