66553152
  -OEChem-04202406162D

 46 46  0     1  0  0  0  0  0999 V2000
    7.8357    3.9019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168    9.0316    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    4.6168   11.5338    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    5.1707    1.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4756    0.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    1.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434    3.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    6.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258    5.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8846    2.5929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    4.3056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8846    3.5929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4235    3.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8357    2.2839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8763    3.5970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8763    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2325    3.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2325    2.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447    1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    4.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    4.7573    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5321    4.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    5.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600    4.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7534    4.4327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3973    1.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    3.3603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5969    3.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    4.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8680    4.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8680    2.0035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    2.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5969    3.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    4.9041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611    5.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    3.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882    5.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    2.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225    5.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154    7.0298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  1  0  0  0  0
  5 40  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 23  1  0  0  0  0
  8 45  1  0  0  0  0
  9 23  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 15 11  1  1  0  0  0
 11 20  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  6  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  6  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 46  1  0  0  0  0
M  RAD  2   2   2   3   2
M  END
> <PUBCHEM_COMPOUND_CID>
66553152

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7ODBAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADSjF2ASyCIPAAgiIAiHSGAACAABgABAIiIGIAIgKYD6olTGUYAAm9gG4iAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/t9?,10-,11+,14-;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
MYWJHWLQHFVZCY-YCAHSCEMSA-N

> <PUBCHEM_EXACT_MASS>
424.06809604

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2Na2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
424.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C.[Na].[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C.[Na].[Na]

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.06809604

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  11  5
12  29  6
14  19  6
21  20  3
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$