22567113
  -OEChem-04252410062D

 19 19  0     1  0  0  0  0  0999 V2000
    2.8660   -0.2500    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    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
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  CHG  3   2  -1   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
22567113

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAQEAAAADAiFWACwwIAQQAKBAiRCQ2DCAAAgAgAoiAAAZIoIICKAkZGAIABggAAIyAcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-nitrophenyl)methanesulfinate

> <PUBCHEM_IUPAC_CAS_NAME>
(2-nitrophenyl)methanesulfinate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-nitrophenyl)methanesulfinate

> <PUBCHEM_IUPAC_NAME>
(2-nitrophenyl)methanesulfinate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-nitrophenyl)methanesulfinate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-nitrophenyl)methanesulfinate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H7NO4S/c9-8(10)7-4-2-1-3-6(7)5-13(11)12/h1-4H,5H2,(H,11,12)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
LHJHBBOBTVQGLE-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3>
0.7

> <PUBCHEM_EXACT_MASS>
200.00175385

> <PUBCHEM_MOLECULAR_FORMULA>
C7H6NO4S-

> <PUBCHEM_MOLECULAR_WEIGHT>
200.19

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

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

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.00175385

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  12  8
11  13  8
12  13  8
7  10  8
7  9  8
9  11  8

$$$$