0AG
  Mrv0541 02241213012D          

 15 14  0  0  0  0            999 V2000
   -3.2731    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297   -0.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    0.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    0.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2993   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -0.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -0.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    0.0511    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  6  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06839

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)OCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO4/c1-4-14-9(13)10-7(8(11)12)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)/t7-/m0/s1

> <INCHI_KEY>
WJYLMMNPQWEDQG-ZETCQYMHSA-N

> <FORMULA>
C9H17NO4

> <MOLECULAR_WEIGHT>
203.2356

> <EXACT_MASS>
203.115758037

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988327022973819

> <JCHEM_AVERAGE_POLARIZABILITY>
21.348393963748507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(ethoxycarbonyl)amino]-4-methylpentanoic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.4703445353333335

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.198860225733087

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.067712441062878

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
49.986900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06839

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(ethoxycarbonyl)-L-leucine

$$$$