Mrv1909 01192100312D          

 26 28  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
   -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
  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 21  2  0  0  0  0
 25 21  2  0  0  0  0
 26 15  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03239

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(Cl)C(C)=C(C2=NOC(=N2)C2=CC(=C(O)C(O)=C2)N(=O)=O)C(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10Cl2N4O5/c1-5-10(13(17)18-6(2)11(5)16)14-19-15(26-20-14)7-3-8(21(24)25)12(23)9(22)4-7/h3-4,22-23H,1-2H3

> <INCHI_KEY>
QJOAGGIONCIMFQ-UHFFFAOYSA-N

> <FORMULA>
C15H10Cl2N4O5

> <MOLECULAR_WEIGHT>
397.17

> <EXACT_MASS>
396.0028248

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9513726475614613

> <JCHEM_AVERAGE_POLARIZABILITY>
36.465072670999334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(2,5-dichloro-4,6-dimethylpyridin-3-yl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol

> <JCHEM_LOGP>
4.485854252666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.540174635320847

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.711248620086237

> <JCHEM_PKA_STRONGEST_BASIC>
1.2914744617909772

> <JCHEM_POLAR_SURFACE_AREA>
138.08999999999997

> <JCHEM_REFRACTIVITY>
116.62

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03239

> <NAME>
BIA 9-1079

> <UNII>
JFX7D7PHA2

$$$$