RQ3
  Mrv0541 02241214072D          

 25 26  0  0  0  0            999 V2000
   -1.4035    3.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    4.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    3.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    3.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    2.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    3.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    2.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    1.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -0.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -1.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -4.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08486

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(NC(=O)CC2=CC=C(OC(C)(C)C(O)=O)C=C2)=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
BNFRJXLZYUTIII-UHFFFAOYSA-N

> <FORMULA>
C20H23NO4

> <MOLECULAR_WEIGHT>
341.4009

> <EXACT_MASS>
341.162708229

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996357273885168

> <JCHEM_AVERAGE_POLARIZABILITY>
37.384082501201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{[(3,5-dimethylphenyl)carbamoyl]methyl}phenoxy)-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
4.393980952666667

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.007495501590686

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.561701981634737

> <JCHEM_PKA_STRONGEST_BASIC>
-4.663295385790481

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
97.4803

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08486

> <SECONDARY_ACCESSION_NUMBERS>
DB06459

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Efaproxiral

> <SYNONYMS>
Efaproxiral

$$$$