Mrv1909 01192100392D          

 39 42  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -5.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2227   -4.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -2.9158    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6052   -5.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -4.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -4.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509   -6.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -6.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -5.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865   -7.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852   -4.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -4.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -7.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -7.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 35  1  0  0  0  0
 29 37  1  0  0  0  0
 31 34  1  0  0  0  0
 30 36  1  0  0  0  0
 35 39  2  0  0  0  0
 35 38  1  0  0  0  0
M  CHG  4   5   1  10  -1  25   1  27  -1
M  END
> <DATABASE_ID>
DBMET03241

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C2=NOC(=N2)C2=CC(=C(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)=C2)[N+]([O-])=O)C(Cl)=[N+]([O-])C(C)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C21H18Cl2N4O12/c1-5-10(17(23)26(34)6(2)11(5)22)18-24-19(39-25-18)7-3-8(27(35)36)12(28)9(4-7)37-21-15(31)13(29)14(30)16(38-21)20(32)33/h3-4,13-16,21,28-31H,1-2H3,(H,32,33)

> <INCHI_KEY>
KOUQOUIWPDYPRE-UHFFFAOYSA-N

> <FORMULA>
C21H18Cl2N4O12

> <MOLECULAR_WEIGHT>
589.29

> <EXACT_MASS>
588.0298274

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8221760011198054

> <JCHEM_AVERAGE_POLARIZABILITY>
52.5607963998773

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(5-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxy-5-nitrophenyl}-1,2,4-oxadiazol-3-yl)-2,5-dichloro-4,6-dimethylpyridin-1-ium-1-olate

> <JCHEM_LOGP>
0.9488413010000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.334874645979754

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.250994212009242

> <JCHEM_PKA_STRONGEST_BASIC>
-0.46885657481029547

> <JCHEM_POLAR_SURFACE_AREA>
245.67999999999995

> <JCHEM_REFRACTIVITY>
150.12920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03241

> <NAME>
BIA 9-1106

$$$$