70635166
  -OEChem-05132414242D

 36 36  0     1  0  0  0  0  0999 V2000
    7.7919    3.7894    0.0000 Ca  0  0  0  0  0 15  0  0  0  0  0  0
    2.7026    0.7743    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.2688    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7320    5.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808    0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    7.3058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    7.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560    6.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    3.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    3.7602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131    3.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401    0.9203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919    1.6018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105    2.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  4 18  1  0  0  0  0
  4 36  1  0  0  0  0
  5 18  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 14 21  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70635166

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMQBAAAgAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHwQACAAADQiF2AyzyIMAAgioAiTSbACCEAFgAgAJiAEIZIgIIDKAnZGAYABkwAEIyAeYyOCOiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15FN2O2S.Ca/c1-8-7-20-14(17(8)3)16-10-4-5-11(12(15)6-10)9(2)13(18)19;/h4-7,9H,1-3H3,(H,18,19);

> <PUBCHEM_IUPAC_INCHIKEY>
YUJWOQJMGAXAAV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
334.0464179

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15CaFN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
334.42

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CSC(=NC2=CC(=C(C=C2)C(C)C(=O)O)F)N1C.[Ca]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CSC(=NC2=CC(=C(C=C2)C(C)C(=O)O)F)N1C.[Ca]

> <PUBCHEM_CACTVS_TPSA>
78.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.0464179

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  16  8
11  17  8
12  16  8
12  17  8
14  19  8
2  15  8
2  19  8
6  14  8
6  15  8
8  13  3
9  10  8
9  11  8

$$$$