448582
  -OEChem-10051720133D

 31 31  0     1  0  0  0  0  0999 V2000
    1.0527   -0.2490    1.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412    2.9059   -1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    2.6656    0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972   -0.9883    0.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0105    0.0400   -1.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233    0.8397   -0.1085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171    0.9783    0.4133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0591   -0.2364    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    0.2320   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    0.2327    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -0.4311    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968   -0.6671    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783   -0.8967   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674    2.2643   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746   -1.7886    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563   -2.0183   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045   -2.4641   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777   -0.4188   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    1.0799    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123    1.1962   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -0.2904   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054    1.2709   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -1.4733    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    0.0968    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -0.1471    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -0.5620   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5134   -2.1355    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -2.5423   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -3.3367   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    3.7201   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349   -0.9831   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 18  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03299

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GQFHIYFXQQEWME-LLVKDONJSA-N/SDF?record_type=3d

> <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

$$$$