18286
  -OEChem-04182421372D

 24 24  0     0  0  0  0  0  0999 V2000
    6.3301   -2.0950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0950    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  CHG  6   1  -1   2  -1   3  -1   7   1   8   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
18286

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
297

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjuAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAADAAUAAAACAgBEAAAwIBQQACBAARAQwCCAAAgAAAgiAAAVIoIYCKA0NGAIABggIAIyAcQAAAAAACAAAQAACAAAQAACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4,6-trinitrobenzene-1,3,5-triamine

> <PUBCHEM_IUPAC_CAS_NAME>
2,4,6-trinitrobenzene-1,3,5-triamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,4,6-trinitrobenzene-1,3,5-triamine

> <PUBCHEM_IUPAC_NAME>
2,4,6-trinitrobenzene-1,3,5-triamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4,6-trinitrobenzene-1,3,5-triamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3,5-diamino-2,4,6-trinitro-phenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6N6O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16/h7-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
JDFUJAMTCCQARF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
258.03488193

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6N6O6

> <PUBCHEM_MOLECULAR_WEIGHT>
258.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1(=C(C(=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-])N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1(=C(C(=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-])N

> <PUBCHEM_CACTVS_TPSA>
216

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.03488193

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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

> <PUBCHEM_BONDANNOTATIONS>
13  16  8
13  17  8
14  16  8
14  18  8
15  17  8
15  18  8

$$$$