Mrv0541 06101409502D          

 25 26  0  0  0  0            999 V2000
    2.4453    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  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  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16 13  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20  9  2  0  0  0  0
 20 12  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  2  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 11  1  0  0  0  0
 24 17  1  0  0  0  0
 25 15  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08983

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCOC(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3

> <INCHI_KEY>
XXRVYAFBUDSLJX-UHFFFAOYSA-N

> <FORMULA>
C18H18ClNO5

> <MOLECULAR_WEIGHT>
363.792

> <EXACT_MASS>
363.087350398

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00017461193254173171

> <JCHEM_AVERAGE_POLARIZABILITY>
36.87905309719555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(pyridine-3-carbonyloxy)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.632552129

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.242149758635135

> <JCHEM_POLAR_SURFACE_AREA>
74.72000000000001

> <JCHEM_REFRACTIVITY>
91.34429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08983

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Etofibrate

> <SYNONYMS>
Etofibrate; Etofibrato; Etofibratum

$$$$