CIN
  Mrv0541 02231215592D          

 14 14  0  0  0  0            999 V2000
    0.1663    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482   -1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242    0.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097    1.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -1.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916   -0.6161    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
  1  7  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 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02126

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-3+

> <INCHI_KEY>
HAEJSGLKJYIYTB-ZZXKWVIFSA-N

> <FORMULA>
C10H8O4

> <MOLECULAR_WEIGHT>
192.1681

> <EXACT_MASS>
192.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.998416582161853

> <JCHEM_AVERAGE_POLARIZABILITY>
18.75122073203287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-2-carboxyeth-1-en-1-yl]benzoic acid

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.7936691679999996

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.219686118714538

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3654810240784374

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
50.316100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02126

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00919

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Carboxycinnamic Acid

$$$$