135814515
  -OEChem-01182119313D

 36 38  0     0  0  0  0  0  0999 V2000
   -5.9152    0.6437   -2.3099 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -0.6202    2.8586 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -1.6204   -0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472    3.2537    0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    1.4235    0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373   -1.5990   -1.4005 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8071   -1.8597    0.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.4056    0.1510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753   -0.0147    1.4897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -1.8183   -0.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3311   -1.3189   -0.2479 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8869   -0.2870    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167    0.0012   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    0.1523    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   -0.5780    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751    0.2815   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630   -0.2845    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518    0.2609    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -0.2821    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665   -0.7784   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    0.0099   -2.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    1.5059    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956   -0.3554   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675    1.9288    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    0.9981    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0058    0.5515    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -1.8394   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355   -0.7989   -2.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    0.9676   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -0.1170   -2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    2.2382    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202   -0.1754   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2820    0.4896    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2470    1.5631    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134    3.7468    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    0.6759   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 24  1  0  0  0  0
  4 35  1  0  0  0  0
  5 25  1  0  0  0  0
  5 36  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  2  0  0  0  0
 14 22  1  0  0  0  0
 16 18  2  0  0  0  0
 18 26  1  0  0  0  0
 20 23  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 22 24  2  0  0  0  0
 22 31  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
M  CHG  2   6  -1  11   1
M  END
> <DATABASE_ID>
DBMET03239

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$