HLE
  Mrv0541 02241213432D          

 15 14  0  0  0  0            999 V2000
   -2.2647    0.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792    0.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1213    0.0324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5932    0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1213   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -1.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357    0.4449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8357    1.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502    0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502   -0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -0.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.7368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  3 10  1  0  0  0  0
  3 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 15  1  6  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07900

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(C(=O)NO)[C@@]([H])(CC(C)C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO4/c1-5(2)3-6(4-10)7(11)8(12)9-13/h4-7,11,13H,3H2,1-2H3,(H,9,12)/t6-,7-/m0/s1

> <INCHI_KEY>
YVDHZNIQWHUORH-BQBZGAKWSA-N

> <FORMULA>
C8H15NO4

> <MOLECULAR_WEIGHT>
189.209

> <EXACT_MASS>
189.100107973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.023869621321380215

> <JCHEM_AVERAGE_POLARIZABILITY>
18.93026077492768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-3-formyl-N,2-dihydroxy-5-methylhexanamide

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.3632393166666665

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.446344818608273

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.61166884237068

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8125276760354683

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
45.861700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07900

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE

$$$$