Mrv0541 02231218072D          

 27 29  0  0  0  0            999 V2000
   -3.0312    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    3.7875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062    2.9625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562    2.9625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    0.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602    0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326    3.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    2.9567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5759    1.7922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1358    2.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    2.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824    3.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    0.9830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5181    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    1.2617    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    0.4526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -0.0914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166    0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7 11  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  5  1  0  0  0  0
  8  9  2  0  0  0  0
 12 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  6  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  1  0  0  0  0
 17 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DB05234

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1CC[C@H]([C@@H](O)C(F)(F)F)N1C1=CC2=C(NC(=O)C=C2C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16F6N2O2/c1-8-2-5-13(15(27)17(21,22)23)25(8)9-3-4-12-10(6-9)11(16(18,19)20)7-14(26)24-12/h3-4,6-8,13,15,27H,2,5H2,1H3,(H,24,26)/t8-,13-,15-/m1/s1

> <INCHI_KEY>
HWLLYFXDDGGHOE-BCSUUIJWSA-N

> <FORMULA>
C17H16F6N2O2

> <MOLECULAR_WEIGHT>
394.3116

> <EXACT_MASS>
394.111596996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00012265282590137675

> <JCHEM_AVERAGE_POLARIZABILITY>
32.63021357696556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(2R,5R)-2-methyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.5759087539999994

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.469282526135181

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.91037864853729

> <JCHEM_PKA_STRONGEST_BASIC>
0.45638702989455743

> <JCHEM_POLAR_SURFACE_AREA>
52.57000000000001

> <JCHEM_REFRACTIVITY>
87.96490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05234

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LGD2941

$$$$