STN
  Mrv0541 02231217062D          

 14 13  0  0  0  0            999 V2000
   -2.0614   -0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965   -0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -0.0465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6325   -0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    0.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -0.0465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399   -0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    1.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    1.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -0.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  6  0  0  0
  4 14  1  6  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03683

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO4/c1-6(2)3-7(8(11)12)4-9(13)5-10/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t7-/m1/s1

> <INCHI_KEY>
LFMOJNDZFCHHPV-SSDOTTSWSA-N

> <FORMULA>
C8H15NO4

> <MOLECULAR_WEIGHT>
189.209

> <EXACT_MASS>
189.100107973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.029128527433189

> <JCHEM_AVERAGE_POLARIZABILITY>
18.92542752774997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(N-hydroxyformamido)methyl]-4-methylpentanoic acid

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.5756460516666668

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.486336356979463

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.394971231570439

> <JCHEM_PKA_STRONGEST_BASIC>
-5.692564894147443

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
45.7458

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03683

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02969

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{[Formyl(Hydroxy)Amino]Methyl}-4-Methylpentanoic Acid

$$$$