SN0
  Mrv0541 02241214102D          

 16 15  0  0  0  0            999 V2000
   -0.4122    0.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4122    1.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    1.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267    1.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -0.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    1.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    0.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -0.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    0.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  6  0  0  0
  1 16  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08554

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO5/c1-2-3-6(9(14)15)10-7(11)4-5-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1

> <INCHI_KEY>
HRAPDLBXHOBAKA-LURJTMIESA-N

> <FORMULA>
C9H15NO5

> <MOLECULAR_WEIGHT>
217.2191

> <EXACT_MASS>
217.095022595

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9973418044806097

> <JCHEM_AVERAGE_POLARIZABILITY>
21.29723577742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(3-carboxypropanamido)pentanoic acid

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.03208909533333323

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.475294082352936

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6378052252227593

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9874086665587607

> <JCHEM_POLAR_SURFACE_AREA>
103.70000000000002

> <JCHEM_REFRACTIVITY>
49.9594

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08554

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-carboxypropanoyl)-L-norvaline

$$$$