PC-Compounds ::= { { id { id cid 5147770 }, 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 { f, o, o, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 19, 11, 13, 13, 5, 6, 12, 7, 9, 20, 8, 10, 21, 8, 22, 23, 24, 25, 11, 26, 27, 11, 28, 29, 30, 31, 32, 33, 14, 15, 16, 17, 34, 18, 35, 19, 36, 19, 37 }, order { single, single, single, double, single, single, single, single, single, single, single, single, 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, single } }, stereo { tetrahedral { center 5, above 4, top 7, bottom 9, below 20, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 8, bottom 10, below 21, 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 }, conformers { { x { { 2, 10, 0 }, { 59324, 10, -4 }, { 65248, 10, -4 }, { 84444, 10, -4 }, { 9181, 10, -3 }, { 89222, 10, -4 }, { 105799, 10, -4 }, { 103211, 10, -4 }, { 71478, 10, -4 }, { 77012, 10, -4 }, { 68721, 10, -4 }, { 79444, 10, -4 }, { 57588, 10, -4 }, { 48191, 10, -4 }, { 46454, 10, -4 }, { 4053, 10, -3 }, { 37057, 10, -4 }, { 31133, 10, -4 }, { 29397, 10, -4 }, { 95504, 10, -4 }, { 9005, 10, -3 }, { 111739, 10, -4 }, { 107749, 10, -4 }, { 101262, 10, -4 }, { 109151, 10, -4 }, { 71427, 10, -4 }, { 65334, 10, -4 }, { 72953, 10, -4 }, { 81178, 10, -4 }, { 67966, 10, -4 }, { 84813, 10, -4 }, { 76344, 10, -4 }, { 74074, 10, -4 }, { 51204, 10, -4 }, { 41607, 10, -4 }, { 35981, 10, -4 }, { 26384, 10, -4 } }, y { { -27576, 10, -4 }, { -4047, 10, -4 }, { -20323, 10, -4 }, { 21923, 10, -4 }, { 12097, 10, -4 }, { 2438, 10, -4 }, { 7009, 10, -4 }, { -265, 10, -3 }, { 8986, 10, -4 }, { -6219, 10, -4 }, { -627, 10, -4 }, { 30584, 10, -4 }, { -13895, 10, -4 }, { -17315, 10, -4 }, { -27163, 10, -4 }, { -10887, 10, -4 }, { -30584, 10, -4 }, { -14308, 10, -4 }, { -24156, 10, -4 }, { 17077, 10, -4 }, { -3707, 10, -4 }, { 5231, 10, -4 }, { 12895, 10, -4 }, { -8536, 10, -4 }, { -4428, 10, -4 }, { 15186, 10, -4 }, { 9824, 10, -4 }, { -10906, 10, -4 }, { -1081, 10, -3 }, { -6781, 10, -4 }, { 33684, 10, -4 }, { 35953, 10, -4 }, { 27484, 10, -4 }, { -31149, 10, -4 }, { -4782, 10, -4 }, { -36689, 10, -4 }, { -10322, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 14, 14, 15, 16, 17, 18 }, aid2 { 7, 8, 15, 16, 17, 18, 19, 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 { 327, 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 '00000371E07231000000000000000000000000000001600000003C40 00000600000000010000001F00000000000C3CE1980E320883000400880220D208000200002400 000888010808C808263280B51886310026C00188A98798C8208E00000000000000000000000000 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 "(8-methyl-8-azabicyclo[3.2.1]octan-3-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 (8-methyl-8-azabicyclo[3.2.1]octan-3-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 "(8-methyl-8-azabicyclo[3.2.1]octan-3-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 "(8-methyl-8-azabicyclo[3.2.1]octan-3-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 "(8-methyl-8-azabicyclo[3.2.1]octan-3-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 (8-methyl-8-azabicyclo[3.2.1]octan-3-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/C15H18FNO2/c1-17-12-6-7-13(17)9-14(8-12)19-15(18) 10-2-4-11(16)5-3-10/h2-5,12-14H,6-9H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YXDFSLSXLYAAPF-UHFFFAOYSA-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 "263.13215698" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H18FNO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "263.31" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2CCC1CC(C2)OC(=O)C3=CC=C(C=C3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2CCC1CC(C2)OC(=O)C3=CC=C(C=C3)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 { 295, 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 "263.13215698" } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }