Mrv1652304032019092D 16 16 0 0 1 0 999 V2000 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 2 0 0 0 0 9 1 1 0 0 0 0 9 2 1 0 0 0 0 9 8 1 0 0 0 0 10 6 2 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 11 1 0 0 0 0 13 10 1 0 0 0 0 11 13 1 1 0 0 0 14 12 2 0 0 0 0 15 12 1 0 0 0 0 11 16 1 1 0 0 0 M END > <DATABASE_ID> BMDB0063628 > <DATABASE_NAME> bmdb > <SMILES> [H][C@@](CC(C)C)(NC1=CC=CC=C1)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C12H17NO2/c1-9(2)8-11(12(14)15)13-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)/t11-/m0/s1 > <INCHI_KEY> GUKOKXKMWGOHJJ-NSHDSACASA-N > <FORMULA> C12H17NO2 > <MOLECULAR_WEIGHT> 207.273 > <EXACT_MASS> 207.125928791 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 32 > <JCHEM_AVERAGE_POLARIZABILITY> 22.943685695558262 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S)-4-methyl-2-(phenylamino)pentanoic acid > <ALOGPS_LOGP> 0.96 > <JCHEM_LOGP> 1.9597826110300747 > <ALOGPS_LOGS> -2.54 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 15.549248400008102 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.0692150649872905 > <JCHEM_PKA_STRONGEST_BASIC> 5.460873310669264 > <JCHEM_POLAR_SURFACE_AREA> 49.33 > <JCHEM_REFRACTIVITY> 60.50390000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.02e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-4-methyl-2-(phenylamino)pentanoic acid > <JCHEM_VEBER_RULE> 0 > <BMDB_ID> BMDB0063628 > <GENERIC_NAME> Phenyl-Leucine $$$$