70635694
  -OEChem-05092402242D

 33 33  0     1  0  0  0  0  0999 V2000
    7.7763    3.5233    0.0000 Ca  0  0  0  0  0 15  0  0  0  0  0  0
    3.1825    3.7133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    7.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3407    5.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    5.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    6.2360    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3517    5.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706    7.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517    4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304    5.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529    6.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    6.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    7.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    7.5466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690    6.6806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    4.3916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    6.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    6.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    5.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763    7.3189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70635694

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAgAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgQACAAADQiF0ASzyIMAAgioACTSbACCEAFgAgAJiAEIZIgIICqAmZGEYABiwAAIyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2O2S.Ca/c1-9(12(16)17)11-8-18-13(15(11)2)14-10-6-4-3-5-7-10;/h3-9H,1-2H3,(H,16,17);

> <PUBCHEM_IUPAC_INCHIKEY>
KCYGCACLMWKPNZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
302.0401897

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14CaN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
302.41

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CSC(=NC2=CC=CC=C2)N1C)C(=O)O.[Ca]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CSC(=NC2=CC=CC=C2)N1C)C(=O)O.[Ca]

> <PUBCHEM_CACTVS_TPSA>
78.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.0401897

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
2  11  8
2  9  8
5  8  8
5  9  8
7  10  3
8  11  8

$$$$