Mrv1652309272007352D 9 8 0 0 1 0 999 V2000 5.2224 -0.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 1.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -0.9034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 0.3341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7935 -0.0784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 1.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 5 3 1 1 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 6 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 M END > <DATABASE_ID> CDB000132 > <DATABASE_NAME> CDB > <SMILES> CC[C@H](C)[C@H](N)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 > <INCHI_KEY> AGPKZVBTJJNPAG-WHFBIAKZSA-N > <FORMULA> C6H13NO2 > <MOLECULAR_WEIGHT> 131.1729 > <EXACT_MASS> 131.094628665 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 22 > <JCHEM_AVERAGE_POLARIZABILITY> 14.11454343235902 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S)-2-amino-3-methylpentanoic acid > <ALOGPS_LOGP> -1.73 > <JCHEM_LOGP> -1.5084066056000942 > <ALOGPS_LOGS> -0.06 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.7913082723326537 > <JCHEM_PKA_STRONGEST_BASIC> 9.591345628135606 > <JCHEM_POLAR_SURFACE_AREA> 63.31999999999999 > <JCHEM_REFRACTIVITY> 34.093900000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.14e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> L-isoleucine > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB000132 > <GENERIC_NAME> L-Isoleucine $$$$