136218652
  -OEChem-01182119263D

 40 42  0     0  0  0  0  0  0999 V2000
   -5.6819    1.0181    2.4926 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487   -0.8532   -2.6350 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -1.9794    0.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.1304    0.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3946    0.0830   -2.4239 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0899    0.4464    0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    3.3035    0.6538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4581    2.9113   -1.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    0.0806   -1.2951 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4216    0.1111    0.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186   -2.0362    0.3772 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    2.5382   -0.3267 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8238   -0.3385    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005    0.0786    1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582    0.4926   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8237    0.4964    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -0.7656    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -0.3328   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   -0.3865    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081   -0.6801    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029    0.0791    2.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582    0.9183   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -1.4076    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8765    0.9294   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    1.2021   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134   -1.1239    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513    0.1810    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640   -2.8352   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    1.0697    2.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657   -0.6595    3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358   -0.1517    2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    1.7204   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -2.4344    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9890    1.9709   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2503    0.8773   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5373    0.2990    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526    1.3884   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686   -2.1554   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -3.3306   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779   -3.5974   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 37  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 18  2  0  0  0  0
 10 17  1  0  0  0  0
 10 20  2  0  0  0  0
 11 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 25  1  0  0  0  0
 22 32  1  0  0  0  0
 23 26  2  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
M  CHG  4   5  -1   7  -1   9   1  12   1
M  END
> <DATABASE_ID>
DBMET03238

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RSMHBWYLOKTIMG-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$