Mrv0541 06101410152D          

 26 27  0  0  0  0            999 V2000
    8.5736    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   11.5500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1775   10.7250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8275   10.7250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  2  0  0  0  0
 14 12  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23  8  1  0  0  0  0
 24 17  2  0  0  0  0
 25  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 26 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08984

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2

> <INCHI_KEY>
XILVEPYQJIOVNB-UHFFFAOYSA-N

> <FORMULA>
C18H18F3NO4

> <MOLECULAR_WEIGHT>
369.335

> <EXACT_MASS>
369.118792684

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.615995558047858e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
35.57135970925744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxyethoxy)ethyl 2-{[3-(trifluoromethyl)phenyl]amino}benzoate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.857419516666667

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.50975428929937

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121154992658976

> <JCHEM_PKA_STRONGEST_BASIC>
-2.158221406195225

> <JCHEM_POLAR_SURFACE_AREA>
67.79

> <JCHEM_REFRACTIVITY>
89.87900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08984

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Etofenamate

> <SYNONYMS>
Etofenamate; Etofenamato; Etofenamatum

> <INTERNATIONAL_BRANDS>
Activon; Aspitopic; Bayagel; Bayro; Etobay; Gemadol; Glasel; Rheumon; Ticatrop

$$$$