Mrv1652308061607432D 11 11 0 0 0 0 999 V2000 1.1619 3.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7912 1.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4169 3.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 1.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 2.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1198 1.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 8 7 1 0 0 0 0 9 4 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 11 9 1 0 0 0 0 M END > <DATABASE_ID> LMDB01073 > <DATABASE_NAME> LMDB > <SMILES> CCCCC1(CC)NCCO1 > <INCHI_IDENTIFIER> InChI=1S/C9H19NO/c1-3-5-6-9(4-2)10-7-8-11-9/h10H,3-8H2,1-2H3 > <INCHI_KEY> HPUBLNNVQPMSKK-UHFFFAOYSA-N > <FORMULA> C9H19NO > <MOLECULAR_WEIGHT> 157.257 > <EXACT_MASS> 157.146664236 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 30 > <JCHEM_AVERAGE_POLARIZABILITY> 19.210180370565052 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-butyl-2-ethyl-1,3-oxazolidine > <ALOGPS_LOGP> 1.79 > <JCHEM_LOGP> 2.3392012143333334 > <ALOGPS_LOGS> -1.16 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_BASIC> 9.228997962272354 > <JCHEM_POLAR_SURFACE_AREA> 21.259999999999998 > <JCHEM_REFRACTIVITY> 46.581100000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.08e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-butyl-2-ethyl-1,3-oxazolidine > <JCHEM_VEBER_RULE> 1 > <LMDB_ID> LMDB01073 > <GENERIC_NAME> 2-Butyl-2-ethyloxazolidine $$$$