Mrv1909 01192100262D          

 28 30  0  0  0  0            999 V2000
    1.6135   -0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -3.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -2.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    2.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    2.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -1.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274   -0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -2.0260    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -2.3710    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2274   -0.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -0.8636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -2.9522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688    2.8808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889    2.8808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    3.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -3.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688    3.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    2.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -0.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889    3.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  2  0  0  0  0
 20  6  1  0  0  0  0
 20 13  2  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 12  1  0  0  0  0
 24 20  2  0  0  0  0
 25 21  2  0  0  0  0
 26 21  2  0  0  0  0
 27 15  1  0  0  0  0
 27 19  1  0  0  0  0
 22 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03238

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC(=C1O)N(=O)=O)C1=NC(=NO1)C1=C(C)C(Cl)=C(C)N(=O)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H12Cl2N4O6/c1-6-11(14(18)21(24)7(2)12(6)17)15-19-16(28-20-15)8-4-9(22(25)26)13(23)10(5-8)27-3/h4-5,23H,1-3H3

> <INCHI_KEY>
RSMHBWYLOKTIMG-UHFFFAOYSA-N

> <FORMULA>
C16H12Cl2N4O6

> <MOLECULAR_WEIGHT>
427.19

> <EXACT_MASS>
426.0133895

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8981402081651627

> <JCHEM_AVERAGE_POLARIZABILITY>
39.275591736042614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dichloro-3-[5-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-4,6-dimethyl-1lambda5-pyridin-1-one

> <JCHEM_LOGP>
3.602363649666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.054658643620013

> <JCHEM_PKA_STRONGEST_BASIC>
-1.451489506689398

> <JCHEM_POLAR_SURFACE_AREA>
139.65999999999997

> <JCHEM_REFRACTIVITY>
124.2268

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03238

> <NAME>
BIA 9-1100

$$$$