3FP
  Mrv0541 02241213102D          

 34 36  0  0  0  0            999 V2000
   -1.5881    1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    0.5895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    4.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    3.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    3.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -2.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698   -1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   -1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    1.8270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    1.8270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    2.6520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026   -0.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -2.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    4.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    4.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    3.5875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    5.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -2.2980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6987   -1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -2.2980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -3.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -1.7141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 14 23  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 23  1  0  0  0  0
 18 19  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  6  0  0  0
 28 34  1  6  0  0  0
 29 32  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07054

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(COC1=CC=C(NC2=NC=NC(NC3=C(F)C=CC(=C3)C(F)(F)F)=C2)C=C1)CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1

> <INCHI_KEY>
OSCWQKTUILTARV-MRXNPFEDSA-N

> <FORMULA>
C22H23F4N5O2

> <MOLECULAR_WEIGHT>
465.4439

> <EXACT_MASS>
465.178787825

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1239076305397155

> <JCHEM_AVERAGE_POLARIZABILITY>
45.077932147021855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.369690799333334

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.277188626946046

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.642021578941986

> <JCHEM_PKA_STRONGEST_BASIC>
8.698761528188067

> <JCHEM_POLAR_SURFACE_AREA>
82.54

> <JCHEM_REFRACTIVITY>
116.9566

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07054

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL

$$$$