70431349
  -OEChem-04192422262D

 29 29  0     1  0  0  0  0  0999 V2000
    4.0690    3.9019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    6.8711    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    1.4040    1.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    4.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088    0.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561    1.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    2.5929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    3.5929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6567    3.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690    2.2839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1096    3.5970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1096    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040    4.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    3.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    2.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3780    1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    4.4327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    1.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    3.3603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    4.6602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    4.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302    3.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673    4.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013    4.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013    2.0035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673    2.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302    3.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    0.0000    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
  5 29  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  1  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  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
70431349

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOCBAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgQACAAADSjlwAaCCAMAAggIAAGQGAAAAABAABAAAAGIAAACEBwgACAEQAAGJgCwAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <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);/t4-,5+,7-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
IDURRYZTQFINPS-PKLNKYFDSA-N

> <PUBCHEM_EXACT_MASS>
254.04629835

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13NNaO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
254.26

> <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@@H](C2=O)CO)C(=O)O)C.[Na]

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.04629835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  6
11  13  5
8  17  6

$$$$