PPT
  Mrv0541 02231216542D          

 12 12  0  0  0  0            999 V2000
    0.9141    1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    2.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    1.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293   -0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437   -1.3394    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 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03400

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(CCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

> <INCHI_KEY>
LDYGRLNSOKABMM-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9929978015724789

> <JCHEM_AVERAGE_POLARIZABILITY>
18.186242440136553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-methylphenyl)propanoic acid

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.5689841596666665

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.848286126593266

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
47.007799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03400

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02648

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(P-Tolyl)Propionic Acid

$$$$