3092
  -OEChem-03191914433D

 23 23  0     0  0  0  0  0  0999 V2000
   -2.2843   -2.5117   -1.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    3.5409    0.0194 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7031    3.0412    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -2.0235   -0.0047 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7624    0.0889    0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    2.7015    0.0068 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.8019    0.0027 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3112   -2.5171    1.1865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722    0.3434   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   -1.0087   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725    1.3163   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125   -1.3880   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -0.4154   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    0.9368    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    0.7450   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -2.0477   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554   -2.4485   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523    1.6921    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    1.2799    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748    1.3021   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -0.1135   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -2.1537    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -3.2439    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <DATABASE_ID>
DB11480

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(C=C(C=C1C(N)=O)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)

> <INCHI_KEY>
ZEFNOZRLAWVAQF-UHFFFAOYSA-N

> <FORMULA>
C8H7N3O5

> <MOLECULAR_WEIGHT>
225.1583

> <EXACT_MASS>
225.038570349

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.18332655376067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3,5-dinitrobenzamide

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
1.2172758783333335

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.372126418832588

> <JCHEM_PKA_STRONGEST_BASIC>
-0.847743966788891

> <JCHEM_POLAR_SURFACE_AREA>
129.37

> <JCHEM_REFRACTIVITY>
52.8186

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ronnel

> <JCHEM_VEBER_RULE>
0

$$$$