70595345
  -OEChem-04272400582D

 31 31  0     1  0  0  0  0  0999 V2000
    6.9363    1.7039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8852   -2.5593    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2713   -0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -1.6083    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2235   -1.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    2.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852    0.3949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852    1.3949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9770    1.3991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9363    0.0859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5241    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3331    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3331    0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453   -0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    1.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    2.2347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160    1.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -0.3525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799    2.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104    2.6701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6975    0.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8347    1.8471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9687    1.9843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9687   -0.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8347   -0.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6975    0.8087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962    1.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657    1.2883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  6  0  0  0
  9 12  1  0  0  0  0
  9 13  1  1  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  6  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  CHG  2   2   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70595345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
349

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOCBAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgQACAAADSjlwAaCCAMAAggIAAGQGAAAAABAABAAAAGIAAACEBgggCAEQAAEBgCwAAAiAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(2S,5R,6R)-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(2S,5R,6R)-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(2<I>S</I>,5<I>R</I>,6<I>R</I>)-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
sodium;(2S,5R,6R)-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(2S,5R,6R)-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(2S,5R,6R)-6-(2-hydroxyethyl)-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15NO4S.Na/c1-10(2)6(9(14)15)11-7(13)5(3-4-12)8(11)16-10;/h5-6,8,12H,3-4H2,1-2H3,(H,14,15);/q;+1/p-1/t5-,6+,8-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
WGPFYGXTGNBNGU-XJNRBXITSA-M

> <PUBCHEM_EXACT_MASS>
267.05412338

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14NNaO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
267.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)CCO)C(=O)[O-])C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)CCO)C(=O)[O-])C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.05412338

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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_NONSTANDARDBOND>
2  4  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  6
8  18  6
9  13  5

$$$$