Mrv1909 12021904062D          

 33 35  0  0  0  0            999 V2000
    1.0716    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    0.7144    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026   -0.7144    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5007    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9296    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 27  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  0  0  0  0
 12  8  1  6  0  0  0
  8 16  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 19  2  0  0  0  0
 10 20  1  0  0  0  0
 11 24  1  0  0  0  0
 11 31  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 22  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 21  2  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <DATABASE_ID>
DB04722

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](NC(=O)CC1=C(Cl)C=C\C(=N/CC(F)(F)C2=CC=CC=[N+]2[O-])N1O)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,33H,12-13H2,1H3,(H,28,31)/b27-20+/t14-/m1/s1

> <INCHI_KEY>
QNBCEVFVDCKHNZ-AZZXOVNPSA-N

> <FORMULA>
C22H20Cl2F2N4O3

> <MOLECULAR_WEIGHT>
497.32

> <EXACT_MASS>
496.0880522

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
47.275632618449784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{[(2E)-5-chloro-6-({[(1R)-1-(3-chlorophenyl)ethyl]carbamoyl}methyl)-1-hydroxy-1,2-dihydropyridin-2-ylidene]amino}-1,1-difluoroethyl)pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
1.5938351043333325

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.998640844268996

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.031304230195667

> <JCHEM_PKA_STRONGEST_BASIC>
6.308029948775552

> <JCHEM_POLAR_SURFACE_AREA>
91.86999999999999

> <JCHEM_REFRACTIVITY>
124.20300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04722

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[3-chloro-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxypyridin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide

$$$$