44137686
  -OEChem-12221711573D

 35 36  0     1  0  0  0  0  0999 V2000
   -3.3822   -2.4785    1.4424 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3982   -1.3514   -0.1209 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -2.4464   -0.5819 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -2.3236   -1.1957 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063   -1.3825   -1.5308 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -2.2232    0.4122 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658    0.2421    1.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551    1.4773   -0.2606 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4238    0.3952    0.8658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800    0.4480   -0.4904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4615    1.2631   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    2.5707   -1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817    2.8212   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -0.4689    0.7126 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1872    1.2474   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -1.6979    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619    0.0360   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688    2.2267    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -0.1960   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    1.9945    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    0.7832    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -1.5059   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937    0.5691    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262   -0.1159   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466    1.4914    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    0.7563   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938    2.4419   -2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676    3.3882   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    3.4572   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214    3.3045    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.8006    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661   -0.7295   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    3.1748    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.9940    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199    2.7670    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 23  3  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13934

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$