5567
  -OEChem-10061700253D

 52 54  0     0  0  0  0  0  0999 V2000
    8.3728   -1.0963   -0.2585 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0069   -2.3323    0.8863 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8018   -2.2041   -1.2748 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3816   -1.9745   -0.2284 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130   -0.4466    1.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    0.8922    1.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    0.6194   -0.7576 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    0.3276    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298    1.6080    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628   -0.4791   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    1.3309    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   -0.6650   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    0.5655    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    0.4201   -0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291    1.7689   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563   -0.5175    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    1.8656    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    1.6151   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1297   -0.2999   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646    2.0831    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    1.0004    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193    0.8723    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0590   -1.4576   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8914    0.1131    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8122    0.5593   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0983   -1.0074    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0019   -0.1519   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2880   -1.7185    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2398   -1.2908   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    2.1179    1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466    2.3041   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553    0.0249   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -1.4808   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279    2.3247    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    0.7794    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.3413   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -1.1601   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -0.2239    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788   -0.0876   -1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184    2.3288    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    2.3904   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -0.7120    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -1.5364    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    2.7417    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144    2.6083   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181    1.0853   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581    3.0954    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    1.1902   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589    1.4511   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3634   -1.3547    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7449    0.1826   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4731   -2.6062    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5 42  1  0  0  0  0
  6 22  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13552

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2

> <INCHI_KEY>
GPMXUUPHFNMNDH-UHFFFAOYSA-N

> <FORMULA>
C22H23F4NO2

> <MOLECULAR_WEIGHT>
409.425

> <EXACT_MASS>
409.166491637

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.044537636104906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}butan-1-one

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.934917606000001

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.39807055872624

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.930203047639992

> <JCHEM_PKA_STRONGEST_BASIC>
8.023745947392433

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
103.76079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifluperidol

> <JCHEM_VEBER_RULE>
0

$$$$