Mrv0541 09231419192D          

 27 29  0  0  0  0            999 V2000
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   -2.8578   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.3885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.5634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7144   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1433    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.7365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    1.6095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    3.0385    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
  8 12  2  0  0  0  0
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 19 20  1  0  0  0  0
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 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05421

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(OC(F)(F)F)C=C1CN[C@H]1CCCN[C@H]1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/m0/s1

> <INCHI_KEY>
ZIWFCOIGUNPHPM-HKUYNNGSSA-N

> <FORMULA>
C20H23F3N2O2

> <MOLECULAR_WEIGHT>
380.404

> <EXACT_MASS>
380.171162605

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.03540394500565

> <JCHEM_AVERAGE_POLARIZABILITY>
36.99793932068492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-N-{[2-methoxy-5-(trifluoromethoxy)phenyl]methyl}-2-phenylpiperidin-3-amine

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
4.690436275333333

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.754849090794616

> <JCHEM_POLAR_SURFACE_AREA>
42.519999999999996

> <JCHEM_REFRACTIVITY>
93.05790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05421

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CP-122721

$$$$