Mrv1718012221711572D          

 23 24  0  0  0  0            999 V2000
    1.7259    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    1.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    0.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    1.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    2.5232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259    0.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259   -0.3633    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.0504    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.8730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    0.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -0.3583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0236   -0.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    0.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873    0.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -0.9084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7771   -1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -0.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -2.5232    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -1.9732    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -2.2659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  3  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  1  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13934

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]([C@H]1CCCN1C1=CC=C(C#N)C(=C1)C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C14H12F6N2O/c15-13(16,17)10-6-9(4-3-8(10)7-21)22-5-1-2-11(22)12(23)14(18,19)20/h3-4,6,11-12,23H,1-2,5H2/t11-,12-/m1/s1

> <INCHI_KEY>
OPSIVAKKLQRWKC-VXGBXAGGSA-N

> <FORMULA>
C14H12F6N2O

> <MOLECULAR_WEIGHT>
338.253

> <EXACT_MASS>
338.085381992

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.581519885315934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.6055601763333334

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.91107645659267

> <JCHEM_PKA_STRONGEST_BASIC>
-1.995860036211162

> <JCHEM_POLAR_SURFACE_AREA>
47.260000000000005

> <JCHEM_REFRACTIVITY>
70.80570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13934

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ligandrol

$$$$