4046
  -OEChem-10051719133D

 42 44  0     1  0  0  0  0  0999 V2000
   -0.0541    3.9101    0.3361 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    3.5624    0.8721 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    3.4129   -1.2061 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880   -1.9670   -0.7526 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -0.2518   -1.7142 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743   -0.1325    0.3721 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    0.4453    2.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651   -1.2131    0.5253 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458    0.7981   -0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599   -0.7530    0.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2082    0.5442   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260   -0.5397    1.2245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2016    0.3722   -1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227   -0.1879   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3017   -1.4508   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -0.1035    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -1.0248    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335    1.2534    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -0.5218    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    1.6505    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -2.4088    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448   -1.4340   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -3.2984    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -2.8100    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    3.1041    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   -0.9561   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -1.5308   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610    0.8418   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480    1.3716   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -1.4405    1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -0.3118   -2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702    1.3323   -2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0268    0.5711   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1853   -0.4096   -2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -0.5039    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2579   -1.7872   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318   -2.2648   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    1.9896    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527    0.0530    2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   -2.8432    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -4.3674    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494   -3.5173   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 39  1  0  0  0  0
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  8 15  1  0  0  0  0
  8 35  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
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 24 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00358

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2

> <INCHI_KEY>
XEEQGYMUWCZPDN-UHFFFAOYSA-N

> <FORMULA>
C17H16F6N2O

> <MOLECULAR_WEIGHT>
378.3122

> <EXACT_MASS>
378.116682374

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9965616468406648

> <JCHEM_AVERAGE_POLARIZABILITY>
31.733860994565866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2,8-bis(trifluoromethyl)quinolin-4-yl](piperidin-2-yl)methanol

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
4.110594849666667

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.78584066742593

> <JCHEM_PKA_STRONGEST_BASIC>
9.462172068313652

> <JCHEM_POLAR_SURFACE_AREA>
45.15

> <JCHEM_REFRACTIVITY>
82.57740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$