8490
  -OEChem-05122415032D

 21 21  0     0  0  0  0  0  0999 V2000
    5.4641    2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  CHG  6   1  -1   2  -1   3  -1  10   1  11   1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
8490

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
229

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBDuAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAFAAMAAAAAAAAAAQBAAIAQAABAAAAAQAAAAAAAAAEAAAIAACAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,5-trinitro-1,3,5-triazinane

> <PUBCHEM_IUPAC_CAS_NAME>
1,3,5-trinitro-1,3,5-triazinane

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3,5-trinitro-1,3,5-triazinane

> <PUBCHEM_IUPAC_NAME>
1,3,5-trinitro-1,3,5-triazinane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3,5-trinitro-1,3,5-triazinane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,5-trinitro-1,3,5-triazinane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2

> <PUBCHEM_IUPAC_INCHIKEY>
XTFIVUDBNACUBN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
222.03488193

> <PUBCHEM_MOLECULAR_FORMULA>
C3H6N6O6

> <PUBCHEM_MOLECULAR_WEIGHT>
222.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.03488193

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$