8376
 OpenBabel05082101102D

 21 21  0  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
    2.8660   -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
    2.0000   -0.7500    0.0000 O   0  0  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
    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
    3.7320    0.2500    0.0000 C   0  0  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
    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
    2.8660    0.7500    0.0000 C   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
    3.1760    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.2131    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  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  CHG  6   1  -1   2  -1   5  -1   7   1   8   1   9   1
M  END
>  <PUBCHEM_COMPOUND_CID>
8376

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
292

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAEAAAADAiBGAAywIAQQACBAiRCQwCCAAAgAgAgiAAAZIoIICKA0dGAIABggAAIyAcQgAAOCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-1,3,5-trinitro-benzene

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-1,3,5-trinitrobenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-1,3,5-trinitrobenzene

>  <PUBCHEM_IUPAC_NAME>
2-methyl-1,3,5-trinitrobenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-1,3,5-trinitro-benzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-1,3,5-trinitro-benzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SPSSULHKWOKEEL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.6

>  <PUBCHEM_EXACT_MASS>
227.017835

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H5N3O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
227.13

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

>  <PUBCHEM_CACTVS_TPSA>
138

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
227.017835

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

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

$$$$
