Mrv1652310201623162D          

 30 32  0  0  0  0            999 V2000
    7.0380   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    1.5884    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    1.8904    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5939    0.4614    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322   -5.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -6.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -6.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -6.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12055

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(CC2OC(=O)NC2=O)C=C1C(=O)NCC1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H17F3N2O5/c1-29-15-7-4-12(9-16-18(27)25-19(28)30-16)8-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28)

> <INCHI_KEY>
ORZMUVMQJPGFOM-UHFFFAOYSA-N

> <FORMULA>
C20H17F3N2O5

> <MOLECULAR_WEIGHT>
422.36

> <EXACT_MASS>
422.108956144

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.428182228511616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-2-methoxy-N-{[4-(trifluoromethyl)phenyl]methyl}benzamide

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.022997439666667

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.767722842889643

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6332822739600665

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3678226869385037

> <JCHEM_POLAR_SURFACE_AREA>
93.73

> <JCHEM_REFRACTIVITY>
99.23380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-2-methoxy-N-{[4-(trifluoromethyl)phenyl]methyl}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12055

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MK-0767

$$$$