Mrv1572004191601152D          

 13 12  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  2  0  0  0  0
  8  3  2  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 13  5  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004247

> <DATABASE_NAME>
chemdb

> <SMILES>
O=N(=O)C(N(=O)=O)(N(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CN4O8/c6-2(7)1(3(8)9,4(10)11)5(12)13

> <INCHI_KEY>
NYTOUQBROMCLBJ-UHFFFAOYSA-N

> <FORMULA>
CN4O8

> <MOLECULAR_WEIGHT>
196.031

> <EXACT_MASS>
195.971612976

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.877805599506686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetranitromethane

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
0.8945340949999996

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
183.27999999999997

> <JCHEM_REFRACTIVITY>
29.8674

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetranitromethane

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methane, tetranitro-

> <CAS>
509-14-8

> <SYNONYMS>
Tetranitromethane

$$$$