11817
  -OEChem-11232513262D

 22 22  0     0  0  0  0  0  0999 V2000
    4.5981    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  CHG  6   2  -1   3  -1   6  -1   8   1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
11817

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
306

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAEAAAACAyBkAIyxoAQRACBACRCQwCCCAAgIgAgiAAFbIoOJiKE8duBMCBkwFEI6AewQAAAAEAAAAQAEAAAgAAACAAgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H5N3O7/c1-17-7-5(9(13)14)2-4(8(11)12)3-6(7)10(15)16/h2-3H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FMXDVBRYDYFVGS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.7

> <PUBCHEM_EXACT_MASS>
243.01274951

> <PUBCHEM_MOLECULAR_FORMULA>
C7H5N3O7

> <PUBCHEM_MOLECULAR_WEIGHT>
243.13

> <PUBCHEM_SMILES>
COC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_CONNECTIVITY_SMILES>
COC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
243.01274951

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
11  12  8
11  13  8
12  15  8
13  16  8
14  15  8
14  16  8

$$$$
