Mrv1652310211600052D          

 25 27  0  0  0  0            999 V2000
    1.5820   -3.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -4.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109   -3.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254   -4.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -3.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -2.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543   -4.0301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9512   -3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648   -4.6134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3679   -4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9895   -4.5918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5584   -5.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3831   -5.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768   -6.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457   -6.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210   -6.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273   -6.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7394   -7.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641   -7.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0663   -6.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8440   -7.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8224   -7.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0314   -8.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6015   -6.1067    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -4.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  2  0  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  6  0  0  0
  9 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 14 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12360

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CNC(=O)[C@H]1C[C@](F)(C1)C1=CC(F)=C(CN2CCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28F2N2O/c1-14(2)12-23-19(25)16-10-20(22,11-16)17-6-5-15(18(21)9-17)13-24-7-3-4-8-24/h5-6,9,14,16H,3-4,7-8,10-13H2,1-2H3,(H,23,25)/t16-,20-

> <INCHI_KEY>
DJRDLCHHQYHQQK-UKIBZPOASA-N

> <FORMULA>
C20H28F2N2O

> <MOLECULAR_WEIGHT>
350.454

> <EXACT_MASS>
350.216969856

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.333499161908804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1r,3r)-3-fluoro-3-{3-fluoro-4-[(pyrrolidin-1-yl)methyl]phenyl}-N-(2-methylpropyl)cyclobutane-1-carboxamide

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.3045670493333335

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.234817306210616

> <JCHEM_PKA_STRONGEST_BASIC>
8.148294939040998

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
95.88669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1r,3r)-3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-(2-methylpropyl)cyclobutane-1-carboxamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12360

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-03654764

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