GRR
  Mrv0541 02241213412D          

 21 22  0  0  0  0            999 V2000
   -0.0913    3.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058    1.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -0.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -1.0082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6232   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    0.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -1.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -0.4243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  6  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 21  1  1  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07842

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(OC1=CC=C(CC)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/t16-/m0/s1

> <INCHI_KEY>
CJMVTSLLWMPEKQ-INIZCTEOSA-N

> <FORMULA>
C17H18O3

> <MOLECULAR_WEIGHT>
270.323

> <EXACT_MASS>
270.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.99884097061923

> <JCHEM_AVERAGE_POLARIZABILITY>
29.37465295297966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
4.476638523000001

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.064598102409404

> <JCHEM_PKA_STRONGEST_BASIC>
-4.899090913696521

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
77.36090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07842

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid

$$$$