60160483 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 5 1 6 7 8 3 1 11 3 8 12 30 14 2 1 1 5 255 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 3.7912 5.4643 4.3089 9.1719 4.0501 3.5723 2.829 5.449 2 2.2756 5.7078 6.5738 4.4984 7.4399 4.2395 8.3059 7.4399 9.1719 8.3059 3.8901 2.9591 2.4232 3.2457 5.2541 6.043 1.4252 1.7089 2.2706 1.6613 6.5738 3.6407 4.0791 4.8384 8.3059 6.9029 9.7089 8.3059 -0.6207 -1.069 1.3111 -0.1977 0.3452 2.2938 -0.5205 -0.1636 0.0387 1 0.8023 1.3023 -1.3278 0.8023 -2.2938 1.3023 -0.1977 0.8023 -0.6977 2.8261 2.3857 -0.9892 -0.9796 -0.7522 -0.3414 0.271 -0.5087 1.62 1.0838 1.9223 -2.1333 -2.8926 -2.4542 1.9223 -0.5077 1.1123 -1.3177 8 8 3 8 8 8 8 4 4 5 14 14 16 17 18 19 6 16 17 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 388 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07330000000000000000000000000000001600000002C5800000580000000018000001E00000000000C4CC19A043E8893081400A80234F74C0082802031022008D8203864980A2062C0919187200866C000D8C8073000000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(7E)-7-(4-pyridylmethylene)-1-azabicyclo[3.2.1]octan-5-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(7E)-7-(pyridin-4-ylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(7<I>E</I>)-7-(pyridin-4-ylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(7E)-7-(pyridin-4-ylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(7E)-7-(pyridin-4-ylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(7E)-7-(4-pyridylmethylene)-1-azabicyclo[3.2.1]octan-5-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YHLKIJWDLMZUTD-NTEUORMPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 258.136827821 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H18N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 258.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC12CCCN(C1)C(=CC3=CC=NC=C3)C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC12CCCN(C1)/C(=C/C3=CC=NC=C3)/C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 258.136827821 19 1 0 1 1 1 0 0 1 -1