128919
  -OEChem-10061700063D

 50 53  0     1  0  0  0  0  0999 V2000
    8.5176    0.6226   -0.0797 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0725    1.9798   -0.9594 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1655    1.7457    1.2006 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410    0.3818    0.1004 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.5603    0.6877    1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    0.7056    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694    0.5119    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -0.9644   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -0.5003    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960    0.3222   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -1.2615   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233   -0.8030    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714    0.4762   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193   -0.6380   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    0.2298    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543    1.7266   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538   -2.1227   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0944   -0.5115   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7033    0.7618   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238   -0.0556   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9193    1.8708   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   -2.4080   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505   -1.3747   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8785   -1.6203    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0784    0.8886    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2243    1.0488    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2435   -1.4760    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8422   -0.2239    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -0.0443    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    1.6753    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    0.7617    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629    1.6155    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -0.2014    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    1.5151    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -1.0694   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   -1.7435    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -0.6691   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863    1.0435   -1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088   -2.1313   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394   -1.6115   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554    1.2670    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674    2.5989   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -2.9585   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3663    2.8590   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483   -3.4355   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7067   -1.6172   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4317   -2.6085    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5675    1.8576    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8387   -2.3416    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9048   -0.1122    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
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  5 29  1  0  0  0  0
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  7 10  1  0  0  0  0
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 28 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06393

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C1=CC(=CC=C1)C1=CCN(CCC2=CC3=CC=CC=C3C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2

> <INCHI_KEY>
WJJYZXPHLSLMGE-UHFFFAOYSA-N

> <FORMULA>
C24H22F3N

> <MOLECULAR_WEIGHT>
381.442

> <EXACT_MASS>
381.170434201

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.17106652488079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(naphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
6.230879539

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.964059661334355

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
109.26120000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xaliproden

> <JCHEM_VEBER_RULE>
1

$$$$