NPG
  Mrv0541 02231216512D          

 19 19  0  0  0  0            999 V2000
   -3.3077    1.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    0.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372    1.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072    0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672   -0.0274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    1.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130    0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    0.1286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2831   -0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -1.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -1.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    0.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 12  8  1  1  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03299

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](NC(=O)CCC(O)=O)(C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO5/c14-9(6-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/t11-/m1/s1

> <INCHI_KEY>
GQFHIYFXQQEWME-LLVKDONJSA-N

> <FORMULA>
C12H13NO5

> <MOLECULAR_WEIGHT>
251.2353

> <EXACT_MASS>
251.079372531

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9982316145682937

> <JCHEM_AVERAGE_POLARIZABILITY>
23.99020782420441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(R)-carboxy(phenyl)methyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.43266319799999975

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.297354256708018

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4589923001384015

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4005183318987844

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
60.69840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03299

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02381

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Succinyl Phenylglycine

$$$$