Mrv1652310201623362D          

 23 25  0  0  0  0            999 V2000
    2.4482   -4.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337   -4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337   -3.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -3.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193   -2.3183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4359   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193   -1.1515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6026   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -0.4481    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    0.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751   -0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    1.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682    1.6406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    2.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266    1.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941    1.7054    0.0000 F   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  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  6  0  0  0
  8 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 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
 18 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12201

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-

> <INCHI_KEY>
SXMBKHYDZOCBMT-PPUGGXLSSA-N

> <FORMULA>
C18H24F2N2O

> <MOLECULAR_WEIGHT>
322.4

> <EXACT_MASS>
322.185669727

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.951125322908496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.4170718279999996

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.077349271766792

> <JCHEM_PKA_STRONGEST_BASIC>
8.148294894543632

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
86.8911

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12201

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-03654746

$$$$