Mrv1909 05201914412D          

 28 32  0  0  1  0            999 V2000
    8.0250    1.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3575    1.6528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729    1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    2.0653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    0.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    1.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    1.5632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9807    1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -0.2905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4300   -0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    1.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -0.0781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1565   -0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -0.9638    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -0.0174    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3575    2.4778    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  6  0  0  0
 14 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  2  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15003

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(NC2=NC=CC(=N2)N2C[C@@H]3CC[C@H](C2)N3C(=O)[C@@H]2CC2(F)F)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1

> <INCHI_KEY>
BUWBRTXGQRBBHG-MJBXVCDLSA-N

> <FORMULA>
C18H21F2N7O

> <MOLECULAR_WEIGHT>
389.411

> <EXACT_MASS>
389.17756465

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.26120898111385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R,5S)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.5494155689999989

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.364509373029492

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.909443686186965

> <JCHEM_PKA_STRONGEST_BASIC>
4.445280700339906

> <JCHEM_POLAR_SURFACE_AREA>
79.18

> <JCHEM_REFRACTIVITY>
109.73329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15003

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-06700841

$$$$