Mrv1652312081619482D          

 10  8  0  0  1  0            999 V2000
   -1.8259   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    0.0917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0320   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465    0.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -1.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    0.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001773

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)C[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2.ClH/c1-4(2)3-5(7)6(8)9;/h4-5H,3,7H2,1-2H3,(H,8,9);1H/t5-;/m0./s1

> <INCHI_KEY>
XKZZNHPZEPVUQK-JEDNCBNOSA-N

> <FORMULA>
C6H14ClNO2

> <MOLECULAR_WEIGHT>
167.63

> <EXACT_MASS>
167.0713064

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
14.2460353028412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-methylpentanoic acid hydrochloride

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-1.5861571715466434

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.787708882185853

> <JCHEM_PKA_STRONGEST_BASIC>
9.51901425787269

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
34.1709

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-leucine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001773

> <NAME>
L-Leucine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00149

> <DRUG_NAME>
Leucine

> <CAS_NUMBER>
760-84-9

> <UNII>
N39KV97633

$$$$