Mrv1572004221604182D          

 37 40  0  0  0  0            999 V2000
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   -1.4289   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9295   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3584   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3584    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  2  0  0  0  0
 11  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
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 13  9  2  0  0  0  0
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 31 27  1  0  0  0  0
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 32 29  1  0  0  0  0
 37 33  1  0  0  0  0
 37 34  1  0  0  0  0
 37 35  2  0  0  0  0
 37 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001573

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1.NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C13H11N3.H2O4S/c2*14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;1-5(2,3)4/h2*1-7H,14-15H2;(H2,1,2,3,4)

> <INCHI_KEY>
YADYXCVYLIKQJX-UHFFFAOYSA-N

> <FORMULA>
C26H24N6O4S

> <MOLECULAR_WEIGHT>
516.58

> <EXACT_MASS>
516.157974451

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
23.178224573667194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(acridine-3,6-diamine); sulfuric acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.848375645666667

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.321880956254631

> <JCHEM_POLAR_SURFACE_AREA>
64.93

> <JCHEM_REFRACTIVITY>
65.45830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(proflavine); sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001573

> <NAME>
Proflavine hemisulfate

> <DRUG_DRUGBANK_ID>
DB01123

> <DRUG_NAME>
Proflavine

> <CAS_NUMBER>
1811-28-5

> <UNII>
27V8M747VB

$$$$