791
  Mrv0541 02231217242D          

 13 13  0  0  0  0            999 V2000
    1.3935    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935    0.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    0.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    1.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644    0.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -1.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644    0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -1.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -1.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04080

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04080

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00305

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU78191

$$$$