PC-Compounds ::= { { id { id cid 60160473 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 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, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24 }, aid2 { 25, 6, 14, 14, 7, 11, 12, 18, 22, 7, 8, 9, 26, 27, 10, 28, 29, 12, 30, 31, 11, 32, 33, 34, 35, 13, 15, 36, 16, 17, 18, 19, 20, 21, 37, 38, 23, 39, 24, 40, 22, 41, 42, 25, 43, 25, 44 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 8, below 9, parity any, type tetrahedral }, planar { left 12, ltop 4, lbottom 9, right 13, rtop 36, 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 }, conformers { { x { { 34631, 10, -4 }, { 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 }, { 74399, 10, -4 }, { 83059, 10, -4 }, { 49466, 10, -4 }, { 32736, 10, -4 }, { 83059, 10, -4 }, { 91719, 10, -4 }, { 46878, 10, -4 }, { 30148, 10, -4 }, { 37219, 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 }, { 55455, 10, -4 }, { 28352, 10, -4 }, { 83059, 10, -4 }, { 97089, 10, -4 }, { 51262, 10, -4 }, { 24159, 10, -4 } }, y { { -37426, 10, -4 }, { 8282, 10, -4 }, { 3799, 10, -4 }, { 276, 10, -2 }, { 22512, 10, -4 }, { 17941, 10, -4 }, { 37426, 10, -4 }, { 9284, 10, -4 }, { 12853, 10, -4 }, { 14876, 10, -4 }, { 24489, 10, -4 }, { 22512, 10, -4 }, { 27512, 10, -4 }, { 1211, 10, -4 }, { 22512, 10, -4 }, { -8449, 10, -4 }, { 12512, 10, -4 }, { 27512, 10, -4 }, { -1552, 10, -3 }, { -11037, 10, -4 }, { 7512, 10, -4 }, { 12512, 10, -4 }, { -25179, 10, -4 }, { -20696, 10, -4 }, { -27767, 10, -4 }, { 4275, 10, -3 }, { 38346, 10, -4 }, { 4597, 10, -4 }, { 4693, 10, -4 }, { 6967, 10, -4 }, { 11075, 10, -4 }, { 17199, 10, -4 }, { 9402, 10, -4 }, { 30689, 10, -4 }, { 25327, 10, -4 }, { 33712, 10, -4 }, { 9412, 10, -4 }, { 33712, 10, -4 }, { -13915, 10, -4 }, { -6653, 10, -4 }, { 1312, 10, -4 }, { 9412, 10, -4 }, { -29563, 10, -4 }, { -22301, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 15, 15, 16, 16, 17, 19, 20, 21, 23, 24 }, aid2 { 18, 22, 7, 17, 18, 19, 20, 21, 23, 24, 22, 25, 25 } } } } } }, 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 { 53, 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 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 '00000371E07B31000000000000000000000000000001600000003C58 8000058000000001C000001F00000000000C4CC19A0C3C8893081400A80234F74C008280203502 2008D821386CD80A26F2C0B59987310866C001D8E987B8C8208E00000000000000000000000000 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-(3-pyridylmethylene)-1-azabicyclo[3.2.1]octan-5-yl ] 4-fluorobenzoate" }, { 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 "4-fluorobenzoic acid [(7E)-7-(3-pyridinylmethylidene)-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-3-ylmethylidene)-1-azabicyclo[3.2. 1]octan-5-yl] 4-fluorobenzoate" }, { 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-3-ylmethylidene)-1-azabicyclo[3.2.1]octan -5-yl] 4-fluorobenzoate" }, { 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-3-ylmethylidene)-1-azabicyclo[3.2.1]octan -5-yl] 4-fluoranylbenzoate" }, { 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 "4-fluorobenzoic acid [(7E)-7-(3-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/C20H19FN2O2/c21-17-6-4-16(5-7-17)19(24)25-20-8-2- 10-23(14-20)18(12-20)11-15-3-1-9-22-13-15/h1,3-7,9,11,13H,2,8,10,12,14H2/b18-1 1+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VCTZCXDRRUPKDF-WOJGMQOQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 35, 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 "338.14305602" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H19FN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "338.4" }, { 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=CN=CC=C3)N(C1)C2)OC(=O)C4=CC=C(C=C4)F" }, { 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=CN=CC=C3)/N(C1)C2)OC(=O)C4=CC=C(C=C4)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "338.14305602" } }, count { heavy-atom 25, 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 } } }