Mrv1909 12022220372D          

 23 21  0  0  0  0            999 V2000
    0.0466    1.1742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -1.2958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    0.7708    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0466    0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594   -0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122    0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466    2.0018    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0949   -1.7070    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8767    1.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    1.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -0.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698   -2.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    1.5984    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7681   -0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -0.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    1.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183    1.0810    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.6183    1.0810    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  7  3  2  3  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  1  2  0  0  0  0
 13  1  2  0  0  0  0
 14  2  2  0  0  0  0
 15  2  2  0  0  0  0
 16  3  1  0  0  0  0
 17  5  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20  9  1  0  0  0  0
 21  9  1  0  0  0  0
 18 17  2  0  0  0  0
M  CHG  6   3   1  10  -1  11  -1  16  -1  22   1  23   1
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1  1  22
M  SDI   1  4   -4.0308    0.6685   -4.0308    1.4935
M  SDI   1  4   -3.2058    1.4935   -3.2058    0.6685
M  SMT   1 2
M  END
> <DATABASE_ID>
DBSALT003322

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].CC(C)(C)[N+]([O-])=CC1=C(C=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO7S2.2Na/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19;;/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2

> <INCHI_KEY>
XLZOVRYBVCMCGL-UHFFFAOYSA-L

> <FORMULA>
C11H13NNa3O7S2

> <MOLECULAR_WEIGHT>
404.31

> <EXACT_MASS>
403.98210337

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_FORMAL_CHARGE>
0

> <ALOGPS_LOGP>
-0.47

> <ALOGPS_LOGS>
-3.13

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-tert-butyl[(2,4-disulfophenyl)methylidene]oxidoazanium

> <DRUGBANK_ID>
DBSALT003322

> <NAME>
Disufenton sodium

> <DRUG_DRUGBANK_ID>
DB17298

> <DRUG_NAME>
Disufenton

> <CAS_NUMBER>
168021-79-2

> <UNII>
7M1J3HN9VO

$$$$