CDD
  Mrv0541 02241213302D          

 32 34  0  0  0  0            999 V2000
   -1.5087    3.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    3.1324    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2231    2.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    3.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    3.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    4.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    1.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    1.8949    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    1.8949    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    0.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -1.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -1.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -0.5801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -1.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -1.8176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -1.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -1.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -2.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -3.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -2.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -0.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -2.6426    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -0.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -3.0551    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    2.7199    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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 28  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 31  1  0  0  0  0
M  CHG  2   2   1  32  -1
M  END
> <DATABASE_ID>
DB07550

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+]1=CC=CC=C1C(F)(F)CNC1=NC=C(Cl)N(CC(=O)NCC2=C(F)C=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H17ClF3N5O3/c21-16-10-26-18(27-12-20(23,24)15-7-3-4-8-29(15)32)19(31)28(16)11-17(30)25-9-13-5-1-2-6-14(13)22/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)

> <INCHI_KEY>
ZIGSBBKEPNQXRG-UHFFFAOYSA-N

> <FORMULA>
C20H17ClF3N5O3

> <MOLECULAR_WEIGHT>
467.829

> <EXACT_MASS>
467.097201757

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1986409196973469e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
41.398821199003955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{[5-chloro-4-({[(2-fluorophenyl)methyl]carbamoyl}methyl)-3-oxo-3,4-dihydropyrazin-2-yl]amino}-1,1-difluoroethyl)pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
1.1436464536666664

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.002423293033935

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.818248181659285

> <JCHEM_PKA_STRONGEST_BASIC>
2.1306518694598795

> <JCHEM_POLAR_SURFACE_AREA>
100.74000000000001

> <JCHEM_REFRACTIVITY>
119.93169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07550

> <DRUG_GROUPS>
experimental

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

$$$$