7434
  -OEChem-04262402492D

 18 18  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
    2.0000   -0.7500    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
    3.7320    2.2500    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
    7.1962   -0.7500    0.0000 O   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
    2.8660   -1.2500    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
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    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
    5.4641    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
    3.1951    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8700    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 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  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>
7434

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
229

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBjOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAEAAAACAiBEAAwwIAQQACBACRCQwCCAAAgAgAgiAAAZIoIICKA0dGAIABggAAIyAcQAAAAAAAAAAQAAAAAAAAACAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,5-trinitrobenzene

> <PUBCHEM_IUPAC_CAS_NAME>
1,3,5-trinitrobenzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3,5-trinitrobenzene

> <PUBCHEM_IUPAC_NAME>
1,3,5-trinitrobenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3,5-trinitrobenzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,5-trinitrobenzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H

> <PUBCHEM_IUPAC_INCHIKEY>
UATJOMSPNYCXIX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
213.00218482

> <PUBCHEM_MOLECULAR_FORMULA>
C6H3N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
213.10

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

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

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
213.00218482

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  14  8
11  13  8
11  15  8
12  14  8
12  15  8

$$$$