INC
  Mrv0541 02241213472D          

 15 14  0  0  0  0            999 V2000
    0.8193   -2.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338   -1.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049   -1.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -1.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049   -0.3611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6096    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096    0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338   -0.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    0.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  6  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07989

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO4/c1-6(2)5-8(9(12)14-4)10(13)7(3)11/h6,8,13H,5H2,1-4H3/t8-/m1/s1

> <INCHI_KEY>
OVUHENJPIUQHLJ-MRVPVSSYSA-N

> <FORMULA>
C9H17NO4

> <MOLECULAR_WEIGHT>
203.2356

> <EXACT_MASS>
203.115758037

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1730268991534586

> <JCHEM_AVERAGE_POLARIZABILITY>
21.103378467898487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R)-2-(N-hydroxyacetamido)-4-methylpentanoate

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.6369577733333339

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6793777586001335

> <JCHEM_PKA_STRONGEST_BASIC>
-6.000840168388303

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
50.1484

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07989

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PENTANOIC ACID METHYL ESTER

$$$$