10198484
  -OEChem-05122408412D

 21 20  0     0  0  0  0  0  0999 V2000
    4.7690    6.1200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    4.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8100    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    4.9030    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  RAD  1   3   2
M  END
> <PUBCHEM_COMPOUND_CID>
10198484

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
226

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMCBEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQQYAAADACAWAAyAYAAAAKAAiBCAHBCABAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8ClNO2S.Na/c1-6-2-4-7(5-3-6)12(10,11)9-8;/h2-5,9H,1H3;

> <PUBCHEM_IUPAC_INCHIKEY>
SJUGPXBWZCQTKM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
227.9861966

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8ClNNaO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
228.65

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCl.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCl.[Na]

> <PUBCHEM_CACTVS_TPSA>
54.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
227.9861966

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$