Mrv1718001171816162D          

 39 40  0  0  0  0            999 V2000
   -0.7144    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453   -3.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703   -1.7605    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 19  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 25 23  1  0  0  0  0
 26 18  2  0  0  0  0
 26 24  1  0  0  0  0
 27 19  2  0  0  0  0
 27 20  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28 21  2  0  0  0  0
 29  7  1  0  0  0  0
 29  8  1  0  0  0  0
 29 22  1  0  0  0  0
 30 24  2  0  0  0  0
 37 25  2  0  0  0  0
 37 31  2  0  0  0  0
 37 32  1  0  0  0  0
 37 33  1  0  0  0  0
 38 26  1  0  0  0  0
 38 34  2  0  0  0  0
 38 35  2  0  0  0  0
 38 36  1  0  0  0  0
M  CHG  4  28   1  32  -1  36  -1  39   1
M  END
> <DATABASE_ID>
DBSALT002622

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=CC(=O)C(=CC1=S(O)([O-])=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32N2O7S2.Na/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33;/h9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36);/q;+1/p-1

> <INCHI_KEY>
PMLFOMWMYRKZRF-UHFFFAOYSA-M

> <FORMULA>
C27H31N2NaO7S2

> <MOLECULAR_WEIGHT>
582.66

> <EXACT_MASS>
582.14703797

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
58.49860156371942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-4-oxo-5-sulfocyclohexa-2,5-dien-1-ylidene)(hydroxy)-lambda6-sulfanoylolate

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-0.8926421887949999

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.6834290604807434

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0875437754442272

> <JCHEM_PKA_STRONGEST_BASIC>
5.3230594201227825

> <JCHEM_POLAR_SURFACE_AREA>
140.88

> <JCHEM_REFRACTIVITY>
164.93130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (2-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-4-oxo-5-sulfocyclohexa-2,5-dien-1-ylidene)(hydroxy)-lambda6-sulfanoylolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002622

> <NAME>
Patent Blue V sodium

> <DRUG_DRUGBANK_ID>
DB13967

> <DRUG_NAME>
Patent Blue

> <CAS_NUMBER>
20262-76-4

> <UNII>
9ZL680Q9Z5

$$$$