54682876
  -OEChem-10051720483D

 46 48  0     0  0  0  0  0  0999 V2000
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   -7.0352   -1.6195   -0.1329 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3594    0.2616    0.8965 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -1.8837   -0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -2.8298    0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    2.8419   -0.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072    0.2787   -1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    2.0029   -0.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    0.2893    0.5734 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154    0.8652    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586   -0.4214    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    0.4954   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099   -0.5810   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    1.8799   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015   -1.5411    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    0.3465   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015    1.0012    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498    3.3399    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974    0.1360    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722   -1.3901    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3221   -0.1183    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    0.3811    1.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    0.6499   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479   -0.5253    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1521   -0.1591    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015    0.5023   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252   -0.6728    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6249   -0.3172   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -3.4522   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5846    3.4604   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    3.4801    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    4.1183   -0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157   -2.2590    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892    0.0067    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040    0.9853    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5325   -2.7838   -1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB05861

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ONDYALNGTUAJDX-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$