Mrv1909 12072118232D          

 33 35  0  0  0  0            999 V2000
   -1.8414    2.3793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    3.8082    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.0938    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574    1.6005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  0  0  0  0
  8 15  2  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 33  1  0  0  0  0
 10 21  1  0  0  0  0
 10 27  2  0  0  0  0
 11 24  1  0  0  0  0
 11 30  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07548

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(CC1=C(F)C=CC=N1)C(=O)CN1C(C)=CN=C(N([H])CC(F)(F)C2=CC=CC=N2)C1=O

> <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>
JXHWVKOKYDAROD-UHFFFAOYSA-N

> <FORMULA>
C20H19F3N6O2

> <MOLECULAR_WEIGHT>
432.3991

> <EXACT_MASS>
432.152158497

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00031130339678402894

> <JCHEM_AVERAGE_POLARIZABILITY>
39.863934940228866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.400854194449764

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.284326937347494

> <JCHEM_PKA_STRONGEST_BASIC>
3.499260608255743

> <JCHEM_POLAR_SURFACE_AREA>
99.58

> <JCHEM_REFRACTIVITY>
104.65970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic acid

> <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

$$$$