Mrv1909 02092016502D          

 20 21  0  0  0  0            999 V2000
    0.3572   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0716   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.0625    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  1 11  1  0  0  0  0
  3 14  2  0  0  0  0
  8 15  1  0  0  0  0
 16 17  1  0  0  0  0
  2 16  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07884

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@H]1N(C(=O)OC(C)C)C2=C(NC1=O)C=CC(F)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1

> <INCHI_KEY>
KELNNWMENBUHNS-NSHDSACASA-N

> <FORMULA>
C14H17FN2O3

> <MOLECULAR_WEIGHT>
280.2948

> <EXACT_MASS>
280.122320625

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.245004444764389e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
27.689155193303215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl (2S)-2-ethyl-7-fluoro-3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxylate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.640724331

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.280248084938751

> <JCHEM_PKA_STRONGEST_BASIC>
-3.340751806773852

> <JCHEM_POLAR_SURFACE_AREA>
58.64000000000001

> <JCHEM_REFRACTIVITY>
72.36610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07884

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Opaviraline

> <SYNONYMS>
Opaviraline

$$$$