175967
  -OEChem-05042414252D

 36 37  0     0  0  0  0  0  0999 V2000
    4.5981   -2.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
175967

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
627

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgQEAAAADQyB2ACywYAQQAqJAqRSQ3DCAAAkChAoiBkAZMoIIDqolZGAIYRggAAIyccYi8C+EAAAACACAAAgAAAAQAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-methylsulfonyl-2-nitro-benzoyl)cyclohexane-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-methylsulfonyl-2-nitrophenyl)-oxomethyl]cyclohexane-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione

> <PUBCHEM_IUPAC_NAME>
2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methylsulfonyl-2-nitro-phenyl)carbonylcyclohexane-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-mesyl-2-nitro-benzoyl)cyclohexane-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KPUREKXXPHOJQT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
339.04127293

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13NO7S

> <PUBCHEM_MOLECULAR_WEIGHT>
339.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.04127293

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
17  18  8
17  20  8
18  21  8
19  21  8
19  22  8
20  22  8

$$$$