CDA
  Mrv0541 02241213302D          

 31 33  0  0  0  0            999 V2000
   -1.1884    3.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    4.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279    2.0875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    2.0875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    0.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -1.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -0.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    0.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -1.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550   -0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -2.4500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -0.3875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -2.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 28 31  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07548

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN=C(NCC(F)(F)C2=CC=CC=N2)C(=O)N1CC(=O)NCC1=C(F)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)

> <INCHI_KEY>
InChIKey=JXHWVKOKYDAROD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.855836940915935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
432.152158497

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19F3N6O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-6-methyl-2-oxo-1,2-dihydropyrazin-1-yl)-N-[(3-fluoropyridin-2-yl)methyl]acetamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
0.7486265803333327

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
432.3991

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.400838690884193

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.657205534180973

> <JCHEM_PKA_STRONGEST_BASIC>
3.116634029791428

> <JCHEM_POLAR_SURFACE_AREA>
99.58

> <JCHEM_REFRACTIVITY>
104.65969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-6-methyl-2-oxopyrazin-1-yl)-N-[(3-fluoropyridin-2-yl)methyl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07548

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHYL]ACETAMIDE

$$$$