Mrv0541 08261312282D          

 27 26  0  0  0  0            999 V2000
    0.9431   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2286   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2286    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 23  9  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 10  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  2  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  2  0  0  0  0
M  CHG  4  17  -1  19  -1  26   1  27   1
M  END
> <DATABASE_ID>
DBSALT000408

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[O-]S(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O6S3.2Na/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20;;/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20);;/q;2*+1/p-2

> <INCHI_KEY>
AZBNFLZFSZDPQF-UHFFFAOYSA-L

> <FORMULA>
C14H14N2Na2O6S3

> <MOLECULAR_WEIGHT>
448.445

> <EXACT_MASS>
447.98093761

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.999984786474931

> <JCHEM_AVERAGE_POLARIZABILITY>
38.614445258741185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
disodium [(4-{4-[(sulfinatomethyl)amino]benzenesulfonyl}phenyl)amino]methanesulfinate

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.2705000000000002

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.301029995663626

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6989700043356633

> <JCHEM_PKA_STRONGEST_BASIC>
-0.05637101406165712

> <JCHEM_POLAR_SURFACE_AREA>
138.45999999999998

> <JCHEM_REFRACTIVITY>
94.70899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000408

> <NAME>
Sulfoxone sodium

> <DRUG_DRUGBANK_ID>
DB01145

> <DRUG_NAME>
Sulfoxone

> <CAS_NUMBER>
144-75-2

> <UNII>
57OWB0Q221

$$$$