70363491
  -OEChem-05082423322D

 33 33  0     1  0  0  0  0  0999 V2000
    4.2306    3.3667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189    7.1778    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    1.5657    1.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    4.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3184    3.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    0.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    2.0576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    3.0576    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2713    3.0618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2306    1.7486    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8184    2.5576    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2713    2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    3.7703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8184    2.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    3.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3184    3.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839    3.6702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922    1.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    3.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    4.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108    1.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010    2.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400    4.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    2.9143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    5.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7094    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3184    2.8037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9384    3.4237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3184    4.0437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  2  0  0  0  0
 14  4  1  1  0  0  0
  4 29  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  1  0  0  0  0
  6 30  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
70363491

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
350

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOCBAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgQACAAADTzlwAaCCAMABggIAAGQGAAAAABAABAAAAGIAAACEBwggCAEQAAGJgCwAABCAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15NO5S.Na/c1-4(12)6-8(13)11-7(10(14)15)5(3-16-2)17-9(6)11;/h4-7,9,12H,3H2,1-2H3,(H,14,15);/t4-,5?,6+,7?,9?;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
MESMCFFBBWZGLM-JUSCOPBISA-N

> <PUBCHEM_EXACT_MASS>
284.05686303

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15NNaO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
284.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1C2N(C1=O)C(C(S2)COC)C(=O)O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@@H]1C2N(C1=O)C(C(S2)COC)C(=O)O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.05686303

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
9  1  3
10  20  5
11  16  3
12  15  3
14  4  5

$$$$