Mrv1652306231722472D          

 36 39  0  0  0  0            999 V2000
   -0.9789    2.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731    1.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731    2.5729    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8087    3.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292    3.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    2.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    0.4534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -0.1597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -0.9443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156   -1.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -0.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446   -1.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446   -2.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156   -2.0242    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4310   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539   -1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789   -1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -3.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326    1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.7138    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 20 28  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  CHG  4   6   1  19   1  35  -1  36  -1
M  END
> <DATABASE_ID>
DB13745

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].[Br-].CC1=C(N(\N=N\N2C3=CC=CC=[N+]3C(C)=C2C2=CC=CC=C2)C2=CC=CC=[N+]12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H24N6.2BrH/c1-21-27(23-13-5-3-6-14-23)33(25-17-9-11-19-31(21)25)29-30-34-26-18-10-12-20-32(26)22(2)28(34)24-15-7-4-8-16-24;;/h3-20H,1-2H3;2*1H/q+2;;/p-2/b30-29+;;

> <INCHI_KEY>
LBOZSXSPRGACHC-NFOZGECASA-L

> <FORMULA>
C28H24Br2N6

> <MOLECULAR_WEIGHT>
604.35

> <EXACT_MASS>
602.042921

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.75999090102315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-1-[(E)-2-{3-methyl-2-phenyl-1H-4lambda5-imidazo[1,2-a]pyridin-4-ylium-1-yl}diazen-1-yl]-2-phenyl-1H-4lambda5-imidazo[1,2-a]pyridin-4-ylium dibromide

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
-0.3040786642768257

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
-0.09061919851884026

> <JCHEM_POLAR_SURFACE_AREA>
42.78

> <JCHEM_REFRACTIVITY>
142.88

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1-[(E)-2-{3-methyl-2-phenyl-4lambda5-imidazo[1,2-a]pyridin-4-ylium-1-yl}diazen-1-yl]-2-phenyl-4lambda5-imidazo[1,2-a]pyridin-4-ylium dibromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13745

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fazadinium bromide

> <SYNONYMS>
Fazadinium bromide

$$$$