75791
  -OEChem-10051720283D

 21 21  0     0  0  0  0  0  0999 V2000
    2.9036   -1.3524    0.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532    2.3061    0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -2.1618   -0.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    1.3418   -0.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -0.0691    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -0.0337    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    0.6064   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -0.6410    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759   -1.2987   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068    1.2390    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    0.6394   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -0.6081    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    0.0321   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -0.1765    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    1.0732   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -1.1453    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    1.1344   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186   -1.0816    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638    0.0567   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -2.1490   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    3.1484    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04080

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C(C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)

> <INCHI_KEY>
WWYDYZMNFQIYPT-UHFFFAOYSA-N

> <FORMULA>
C9H8O4

> <MOLECULAR_WEIGHT>
180.1574

> <EXACT_MASS>
180.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8834184216563896

> <JCHEM_AVERAGE_POLARIZABILITY>
16.551192277766308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenylpropanedioic acid

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.3456729826666667

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.421362343924828

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.492681480253036

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
43.657300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$