MPP
  Mrv0541 02231217312D          

 15 15  0  0  0  0            999 V2000
    1.1629    1.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    1.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629    0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    0.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660    0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805   -2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    0.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805   -0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -0.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04208

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C=C(CCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)

> <INCHI_KEY>
InChIKey=LHHKQWQTBCTDQM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.922458235766193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
210.089208936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dimethoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.7402202390000001

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MASS>
210.2265

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.05127548403869

> <JCHEM_PKA_STRONGEST_BASIC>
-4.592337728059554

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
54.893

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dimethoxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04208

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(3,4-Dimethoxyphenyl)Propionic Acid

$$$$