Mrv1718001171816142D          

 38 40  0  0  0  0            999 V2000
   -1.7834   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -2.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -2.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    2.4709    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3535    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    3.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    2.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -0.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -2.4788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049   -3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -2.4788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -3.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -1.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -2.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984   -2.4788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984   -3.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -2.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -3.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  CHG  1  20   1
M  END
> <DATABASE_ID>
DB13967

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H32N2O7S2/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)/p+1

> <INCHI_KEY>
DHAHKSQXIXFZJB-UHFFFAOYSA-O

> <FORMULA>
C27H33N2O7S2

> <MOLECULAR_WEIGHT>
561.69

> <EXACT_MASS>
561.172370179

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
59.13714921247673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[4-(diethylamino)phenyl](5-hydroxy-2,4-disulfophenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
2.3966972853127957

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.8866357922762171

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.611945946810776

> <JCHEM_PKA_STRONGEST_BASIC>
5.329348134846425

> <JCHEM_POLAR_SURFACE_AREA>
135.22

> <JCHEM_REFRACTIVITY>
173.79560000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
patent blue V

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13967

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Patent Blue

> <SYNONYMS>
patent blue violet

> <PRODUCTS>
Patent Blue Sodium Injection

> <SALTS>
Patent Blue V calcium; Patent Blue V sodium

$$$$