9386
  -OEChem-12152013183D

 28 29  0     0  0  0  0  0  0999 V2000
    0.0007    0.6831    1.6300 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -0.6830   -1.6339 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    1.6257   -1.5159 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    2.7053    0.3727 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    1.6095   -1.5174 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    2.7080    0.3604 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -2.7080   -0.3639 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -1.6093    1.5137 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -2.7090   -0.3615 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -1.6104    1.5161 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.7020    1.6079 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    1.3658   -0.1958 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044    0.6994    1.6133 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284    1.3628   -0.1880 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -0.7150   -1.6117 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -1.3599    0.2139 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -0.7016   -1.6119 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268   -1.3658    0.1915 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.7296    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.7295   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    1.4608   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771    1.4598   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -1.4597    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -1.4608    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266    0.7139    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    0.7117    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   -0.7117   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   -0.7139   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16292

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10F18/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16

> <INCHI_KEY>
UWEYRJFJVCLAGH-UHFFFAOYSA-N

> <FORMULA>
C10F18

> <MOLECULAR_WEIGHT>
462.081

> <EXACT_MASS>
461.971256934

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.62419568347803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadecafluoro-decahydronaphthalene

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
5.802667862666666

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
43.695000000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
1

$$$$