PC-Compounds ::= { { id { id cid 60160491 }, 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, 47, 48, 49, 50, 51, 52, 53 }, element { o, o, n, n, c, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 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, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 5, 13, 13, 6, 10, 11, 18, 26, 27, 6, 7, 8, 28, 29, 9, 30, 31, 11, 32, 33, 10, 34, 35, 36, 37, 12, 14, 38, 15, 16, 17, 20, 21, 18, 39, 19, 40, 22, 22, 41, 23, 42, 24, 43, 44, 25, 45, 25, 46, 47, 48, 49, 50, 51, 52, 53 }, order { 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, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, 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 38, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 37912, 10, -4 }, { 54643, 10, -4 }, { 43089, 10, -4 }, { 83059, 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 }, { 83059, 10, -4 }, { 91719, 10, -4 }, { 32736, 10, -4 }, { 49466, 10, -4 }, { 91719, 10, -4 }, { 30148, 10, -4 }, { 46878, 10, -4 }, { 37219, 10, -4 }, { 91719, 10, -4 }, { 74399, 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 }, { 97089, 10, -4 }, { 28352, 10, -4 }, { 55455, 10, -4 }, { 97089, 10, -4 }, { 24159, 10, -4 }, { 51262, 10, -4 }, { 35614, 10, -4 }, { 88619, 10, -4 }, { 97089, 10, -4 }, { 94819, 10, -4 }, { 71299, 10, -4 }, { 69029, 10, -4 }, { 77499, 10, -4 } }, y { { 3452, 10, -4 }, { -1031, 10, -4 }, { 22771, 10, -4 }, { -7318, 10, -4 }, { 13111, 10, -4 }, { 32597, 10, -4 }, { 4455, 10, -4 }, { 8023, 10, -4 }, { 10047, 10, -4 }, { 19659, 10, -4 }, { 17682, 10, -4 }, { 22682, 10, -4 }, { -3619, 10, -4 }, { 17682, 10, -4 }, { -13278, 10, -4 }, { 7682, 10, -4 }, { 22682, 10, -4 }, { 2682, 10, -4 }, { 17682, 10, -4 }, { -15866, 10, -4 }, { -20349, 10, -4 }, { 7682, 10, -4 }, { -25526, 10, -4 }, { -30009, 10, -4 }, { -32597, 10, -4 }, { -12318, 10, -4 }, { -12318, 10, -4 }, { 3792, 10, -3 }, { 33516, 10, -4 }, { -232, 10, -4 }, { -137, 10, -4 }, { 2138, 10, -4 }, { 6245, 10, -4 }, { 12369, 10, -4 }, { 4572, 10, -4 }, { 25859, 10, -4 }, { 20497, 10, -4 }, { 28882, 10, -4 }, { 4582, 10, -4 }, { 28882, 10, -4 }, { 20782, 10, -4 }, { -11482, 10, -4 }, { -18745, 10, -4 }, { 4582, 10, -4 }, { -2713, 10, -3 }, { -34393, 10, -4 }, { -38586, 10, -4 }, { -17687, 10, -4 }, { -15418, 10, -4 }, { -6948, 10, -4 }, { -6948, 10, -4 }, { -15418, 10, -4 }, { -17687, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 14, 14, 15, 15, 16, 17, 18, 19, 20, 21, 23, 24 }, aid2 { 6, 16, 17, 20, 21, 18, 19, 22, 22, 23, 24, 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 { 567, 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 5 }, { 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 '00000371E07B30000000000000000000000000000001600000003C60 80000580000000014000001E00000000000C4CC1980432C883000400880224D248008200002502 00088801086CC80A2632C0B59987310866C001D8E987B8C8208E00000040000000000000008000 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-(dimethylamino)phenyl]methylene]-1-azabicyclo[ 3.2.1]octan-5-yl] benzoate" }, { 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 "benzoic acid [(7E)-7-[[3-(dimethylamino)phenyl]methylidene]-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-[[3-(dimethylamino)phenyl]methylidene]-1-az abicyclo[3.2.1]octan-5-yl] benzoate" }, { 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-[[3-(dimethylamino)phenyl]methylidene]-1-azabicycl o[3.2.1]octan-5-yl] benzoate" }, { 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-[[3-(dimethylamino)phenyl]methylidene]-1-azabicycl o[3.2.1]octan-5-yl] benzoate" }, { 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 "benzoic acid [(7E)-7-[3-(dimethylamino)benzylidene]-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/C23H26N2O2/c1-24(2)20-11-6-8-18(14-20)15-21-16-23 (12-7-13-25(21)17-23)27-22(26)19-9-4-3-5-10-19/h3-6,8-11,14-15H,7,12-13,16-17H 2,1-2H3/b21-15+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "APNATFWXWYKUQT-RCCKNPSSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 46, 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 "362.199428076" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H26N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "362.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C1=CC=CC(=C1)C=C2CC3(CCCN2C3)OC(=O)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C1=CC=CC(=C1)/C=C/2\CC3(CCCN2C3)OC(=O)C4=CC=CC=C4" }, { 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 { 328, 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 "362.199428076" } }, count { heavy-atom 27, 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 } } }