Mrv1572004091621202D          

 29 31  0  0  0  0            999 V2000
   -2.5005   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.2687    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0312    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.8562    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 10  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
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  9 25  2  0  0  0  0
  7 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05861

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC2=C1C(O)=C(C(=O)N(C)C1=CC=C(C=C1)C(F)(F)F)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3

> <INCHI_KEY>
ONDYALNGTUAJDX-UHFFFAOYSA-N

> <FORMULA>
C20H17F3N2O4

> <MOLECULAR_WEIGHT>
406.361

> <EXACT_MASS>
406.114041524

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.88744086054928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinoline-3-carboxamide

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.3134497819999997

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.730986445214787

> <JCHEM_PKA_STRONGEST_BASIC>
-2.407731156393141

> <JCHEM_POLAR_SURFACE_AREA>
70.08000000000001

> <JCHEM_REFRACTIVITY>
100.1918

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tasquinimod

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05861

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tasquinimod

> <SYNONYMS>
TASQ; Tasquinimod

$$$$