58618680
  -OEChem-05082400272D

 28 28  0     1  0  0  0  0  0999 V2000
    6.0690    1.8386    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0178   -2.4247    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.4040   -0.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    1.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -1.4737    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3561   -0.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    0.5296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    1.5296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6567    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.2205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1096    1.5337    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1096    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    2.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4658    1.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4658    0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780   -0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    2.3694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   -0.2179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    1.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126    2.5968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    2.8047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302    1.1157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    1.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    2.1189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013   -0.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302    0.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  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 11  1  0  0  0  0
  8 17  1  6  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  6  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  CHG  2   2   1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
58618680

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
336

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOCBAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgQACAAADSjlwAaCCAMAAggIAAGQGAAAAABAABAAAAGIAAACEBwgACAEQAAGJgCwAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO4S.Na/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9;/h4-5,7,11H,3H2,1-2H3,(H,13,14);/q;+1/p-1/t4?,5-,7+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
OCJSQFMUNPNIOB-CQLPQIHWSA-M

> <PUBCHEM_EXACT_MASS>
253.03847332

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12NNaO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
253.25

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

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

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.03847332

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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_NONSTANDARDBOND>
2  5  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  6
11  13  3
8  17  6

$$$$