11567682
  -OEChem-10061700033D

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    0.9779   -1.2556   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4681   -1.4668   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7037   -2.2645    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9815    1.2672   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2012   -0.2596   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1484    0.7567    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0478    0.3493    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031    0.1701    2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    1.7635    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    1.0572    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917    1.5605    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144   -1.5909   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05454

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H24F3N/c27-26(28,29)25-8-4-7-24(19-25)23-14-17-30(18-15-23)16-13-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-12,14,19H,13,15-18H2

> <INCHI_KEY>
CNEWKIDCGDXBDE-UHFFFAOYSA-N

> <FORMULA>
C26H24F3N

> <MOLECULAR_WEIGHT>
407.48

> <EXACT_MASS>
407.186084266

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.72032955407898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-{[1,1'-biphenyl]-4-yl}ethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine

> <ALOGPS_LOGP>
6.49

> <JCHEM_LOGP>
6.8886281443333335

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.917965269954758

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
117.94720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paliroden

> <JCHEM_VEBER_RULE>
1

$$$$