Mrv2304 09272320252D          

 34 34  0  0  0  0            999 V2000
    0.4911    4.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    4.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -4.7437    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.0937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -3.0937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -3.9187    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9683   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 20 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  CHG  2   3   1  32  -1
M  END
> <DATABASE_ID>
DBSALT003458

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.[Na+].CC1=C(C=CC(F)=C1)C1=NC=C(C=C1)\N=N\C1=C(N)C2=CC=CC=C2C(=C1)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H17FN4O3S.Na.2H2O/c1-13-10-14(23)6-8-16(13)19-9-7-15(12-25-19)26-27-20-11-21(31(28,29)30)17-4-2-3-5-18(17)22(20)24;;;/h2-12H,24H2,1H3,(H,28,29,30);;2*1H2/q;+1;;/p-1/b27-26+;;;

> <INCHI_KEY>
XQCRGFXGQWMWGH-DTBIJOOYSA-M

> <FORMULA>
C22H20FN4NaO5S

> <MOLECULAR_WEIGHT>
494.47

> <EXACT_MASS>
494.10361338

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4858396357913855

> <JCHEM_AVERAGE_POLARIZABILITY>
44.190434786968254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 4-amino-3-[(1E)-2-[6-(4-fluoro-2-methylphenyl)pyridin-3-yl]diazen-1-yl]naphthalene-1-sulfonate dihydrate

> <JCHEM_LOGP>
2.6279601946733613

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.77439331047228

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.773523278272023

> <JCHEM_PKA_STRONGEST_BASIC>
1.6717743641632161

> <JCHEM_POLAR_SURFACE_AREA>
120.82999999999998

> <JCHEM_REFRACTIVITY>
118.89329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium 4-amino-3-[(1E)-2-[6-(4-fluoro-2-methylphenyl)pyridin-3-yl]diazen-1-yl]naphthalene-1-sulfonate dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003458

> <NAME>
KUS-121 dihydrate

> <DRUG_DRUGBANK_ID>
DB18510

> <DRUG_NAME>
KUS-121 free acid

> <CAS_NUMBER>
2603172-24-1

> <UNII>
79A6RUR6P3

$$$$