Mrv1902 03191918432D          

 16 16  0  0  0  0            999 V2000
    1.4435   -0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    0.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689   -1.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -0.5433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    1.4550    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7935    1.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    1.8893    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4161   -1.0629    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3909   -1.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -0.6749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0400   -1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 10  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 13  1  0  0  0  0
  3 16  1  0  0  0  0
M  CHG  4  10   1  12  -1  13   1  15  -1
M  END
> <DATABASE_ID>
DB11480

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB11480

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Zoalene

> <SYNONYMS>
Coccidine A; Dinitolmida; Dinitolmide; Dinitolmidum; Zoalene

$$$$