11149906
  -OEChem-10051721103D

 38 39  0     1  0  0  0  0  0999 V2000
    0.3886    1.3749   -0.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    3.0209    1.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    3.8003   -0.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    1.4150    0.0911 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5462    0.5568   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -0.9025   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    0.9115   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079   -0.0277   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7720   -0.5312    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    2.8640    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060   -1.5088    1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702   -1.6610   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273    1.5688    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -0.2107   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031    1.0975    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -0.6818   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -2.8735    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -3.0258   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -1.5549    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -3.6319    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    1.0591    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191    0.7488   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    0.8429    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235    0.3070    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2311   -0.9805   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -0.9283    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475   -1.2054   -2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511    2.4519    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -0.7129   -2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940    1.6164    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -1.5574   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139   -3.3455    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -3.6170   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472   -2.4271    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7714   -1.8999    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -1.1228    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -4.6946    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    3.9609    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 38  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  0  0  0  0
 12 18  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07842

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CJMVTSLLWMPEKQ-INIZCTEOSA-N/SDF?record_type=3d

> <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

$$$$