70627830
  -OEChem-05122402032D

 30 31  0     1  0  0  0  0  0999 V2000
    1.7688    0.3562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712    7.7862    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
    6.6492    5.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028    5.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    0.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138    2.7378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600    4.0425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9436    3.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138    3.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627    2.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627    4.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    3.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    4.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537    1.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756    1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    1.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743    0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725    4.1387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045    2.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045    3.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090    1.8661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    2.1238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711    4.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550    3.2378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418    5.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    2.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70627830

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
373

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAACAAAAAAAAAAAAAAAWLEgAAAAAAAAAAWAAAB4AAAHgQACAAADQzF1gSwiZMMEgisAaTyTACDgKAnCjBI2Dm4ZNgIIPrglbGEYQhmwAHoyYe8yeCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11NO3S.Mg/c15-12(11-2-1-7-18-11)10-4-3-9-8(13(16)17)5-6-14(9)10;/h1-4,7-8H,5-6H2,(H,16,17);

> <PUBCHEM_IUPAC_INCHIKEY>
ZIXWHCYLXWLAHB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
285.0310061

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11MgNO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
285.60

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN2C(=CC=C2C(=O)C3=CC=CS3)C1C(=O)O.[Mg]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN2C(=CC=C2C(=O)C3=CC=CS3)C1C(=O)O.[Mg]

> <PUBCHEM_CACTVS_TPSA>
87.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.0310061

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  16  8
1  19  8
10  12  8
11  13  8
12  13  8
16  17  8
17  18  8
18  19  8
6  10  8
6  11  8
7  14  3

$$$$