119036 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 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 2 5 6 3 4 11 7 12 13 8 14 15 9 16 17 10 18 19 9 20 21 10 22 23 24 25 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.732 3.732 2.866 4.626 2.866 4.626 2 5.5321 2 5.5321 3.7273 3.2646 2.4675 5.0196 4.2214 2.4675 3.2646 4.2214 5.0196 1.788 1.3894 6.1429 5.7411 1.3894 1.788 5.7411 6.1429 -0.5 0.5 1 1.0347 -1 -1.0347 0.5 0.5208 -0.5 -0.5208 1.12 1.475 1.475 1.5137 1.5044 -1.475 -1.475 -1.5044 -1.5137 1.0826 0.3923 0.4147 1.1045 -0.3923 -1.0826 -1.1045 -0.4147 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 99.3 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07200000000000000000000000000000000000000002C5800000000000000B00000001C00000000000828C100040000030000000000000000000000000000000000000800000000020080000400000000008000011080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,6,7,8,9,9<I>a</I>-octahydro-1<I>H</I>-quinolizine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 quinolizidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H17N/c1-3-7-10-8-4-2-6-9(10)5-1/h9H,1-8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LJPZHJUSICYOIX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 139.136099547 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H17N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 139.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN2CCCCC2C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN2CCCCC2C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 139.136099547 10 0 0 0 0 0 0 0 1 -1