70638570
  -OEChem-05082400592D

 25 24  0     0  0  0  0  0  0999 V2000
    0.0000    3.9444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1825    3.7133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841    7.8888    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
    4.6304    5.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735    5.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3517    5.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8517    4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038    5.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4683    4.3916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    3.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70638570

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
221

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIABEACAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgQAQAAADADF2ASwAIIAAACIAiFSEACCAAAgAAAIiAAIBMgIICKAkRGEIAhghgCIiIcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H9NOS.ClH.Mg/c12-10-6-7-13-11(10)8-9-4-2-1-3-5-9;;/h1-7H,8H2;1H;

> <PUBCHEM_IUPAC_INCHIKEY>
BJTUPJVJOOPTIG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
251.0022045

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10ClMgNOS

> <PUBCHEM_MOLECULAR_WEIGHT>
252.02

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CN2C(=O)C=CS2.[Mg].Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN2C(=O)C=CS2.[Mg].Cl

> <PUBCHEM_CACTVS_TPSA>
45.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.0022045

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
12  14  8
13  15  8
2  15  8
2  5  8
5  10  8
7  8  8
7  9  8
8  11  8
9  12  8

$$$$