Mrv1572004191602522D          

 30 33  0  0  0  0            999 V2000
    3.3001    0.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    0.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703    0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    0.4758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    1.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    0.4758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    1.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618   -0.2773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618    2.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    0.2511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    1.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241    0.2511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241    1.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618   -1.1023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618    3.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -0.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908    0.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396    1.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    2.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -0.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    0.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    1.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    2.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -1.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -1.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    3.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    3.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  3  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  2  0  0  0  0
 21 14  2  0  0  0  0
 22 14  2  0  0  0  0
 23 15  2  0  0  0  0
 24 15  2  0  0  0  0
 25 16  2  0  0  0  0
 26 16  2  0  0  0  0
 27 17  2  0  0  0  0
 28 17  2  0  0  0  0
 29 18  2  0  0  0  0
 30 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010029

> <DATABASE_NAME>
chemdb

> <SMILES>
O=N(=O)N1C2C3N(C4C(N3N(=O)=O)N(C(C1N4N(=O)=O)N2N(=O)=O)N(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N12O12/c19-13(20)7-1-2-8(14(21)22)5(7)6-9(15(23)24)3(11(1)17(27)28)4(10(6)16(25)26)12(2)18(29)30/h1-6H

> <INCHI_KEY>
NDYLCHGXSQOGMS-UHFFFAOYSA-N

> <FORMULA>
C6H6N12O12

> <MOLECULAR_WEIGHT>
438.186

> <EXACT_MASS>
438.022813681

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.19762801614656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazatetracyclo[5.5.0.0³,¹¹.0⁵,⁹]dodecane

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
-0.1831163799999988

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
294.35999999999996

> <JCHEM_REFRACTIVITY>
81.51539999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanitrohexaazaisowurtzitane

> <JCHEM_VEBER_RULE>
0

> <NAME>
5,2,6-(Iminomethenimino)-1H-imidazo[4,5-b]pyrazine, octahydro-1,3,4,7,8,10-hexanitro-

> <CAS>
135285-90-4

$$$$