445951
  -OEChem-10311712433D

 53 55  0     1  0  0  0  0  0999 V2000
   -7.3490   -1.2403   -1.4223 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6522    1.2963    1.5524 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584   -1.2126    0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8196   -0.8278    1.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5672    1.9065   -0.7061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -1.5647   -0.6764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133   -0.5988   -0.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    0.6810   -0.9079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517    1.1680   -0.8070 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882   -0.1627    0.6284 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0673    1.1390    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0548    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283    1.1538   -1.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2550    3.1960   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546   -1.2993    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -1.4750   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -2.5069    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -0.1788    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347   -2.5950   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -0.2669    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -0.6270   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785   -1.0995   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781   -0.1495   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9650    0.0092    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2281   -0.3310   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8560    0.9602    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556    1.5087   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3718    0.2744    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9997    1.5655    1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2577    1.2226    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409   -0.8611   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9818    1.7323    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1378    0.9147    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    0.6023   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6235    0.6282    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0685    0.2820   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7622    0.8255   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397    1.7730   -2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065    3.7797    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8428    3.7931   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3323    3.0788   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626   -0.9963    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -3.3814    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    0.7696    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -3.5428   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000    0.6245    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   -2.4884   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6923   -2.1519   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985   -1.4641   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445    2.5608   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3510    0.0074   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9104    2.3035    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1481    1.6939    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 42  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  6 47  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 49  1  0  0  0  0
  8 21  1  0  0  0  0
  8 27  2  0  0  0  0
  9 23  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07761

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZVSBKYYVBCKDBO-OAHLLOKOSA-N/SDF?record_type=3d

> <SMILES>
[H]N(C1=CC=C(OC[C@H](O)CN(C)C)C=C1)C1=CC(=NC=N1)N([H])C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m1/s1

> <INCHI_KEY>
ZVSBKYYVBCKDBO-OAHLLOKOSA-N

> <FORMULA>
C21H23F2N5O2

> <MOLECULAR_WEIGHT>
415.4364

> <EXACT_MASS>
415.181981415

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.812558252337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-[4-({6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.634544254

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.09017954135803

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.416770750084979

> <JCHEM_PKA_STRONGEST_BASIC>
8.69770902382887

> <JCHEM_POLAR_SURFACE_AREA>
82.54

> <JCHEM_REFRACTIVITY>
111.19930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[4-({6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$