Mrv1909 02082121302D          

 34 37  0  0  0  0            999 V2000
    3.3853   -0.1400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0833    0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    1.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896   -0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853   -0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    0.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435   -0.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    1.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    1.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   -0.0982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630    0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630    1.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    1.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483    1.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    1.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    1.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419    0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924    0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -0.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0435   -0.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924    1.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -1.5819    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
  5  8  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  1  1  0  0  0  0
 12  7  2  0  0  0  0
 13  6  2  0  0  0  0
 14 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 19  2  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  2  0  0  0  0
 29 24  2  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 22 25  1  0  0  0  0
 26 33  2  0  0  0  0
 27 32  2  0  0  0  0
 15 13  1  0  0  0  0
M  CHG  2   1   1  34  -1
M  END
> <DATABASE_ID>
DB13373

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1.C[N+]1=C2C=C(N)C=CC2=CC2=C1C=C(N)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N3.C13H11N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;/h2-8H,1H3,(H3,15,16);1-7H,14-15H2;1H

> <INCHI_KEY>
PEJLNXHANOHNSU-UHFFFAOYSA-N

> <FORMULA>
C27H25ClN6

> <MOLECULAR_WEIGHT>
468.99

> <EXACT_MASS>
468.1829225

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000241077311702

> <JCHEM_AVERAGE_POLARIZABILITY>
25.453060357934906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-diamino-10-methylacridin-10-ium acridine-3,6-diamine chloride

> <JCHEM_LOGP>
-2.8078911181384116

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
2.3522572623485583

> <JCHEM_POLAR_SURFACE_AREA>
55.92

> <JCHEM_REFRACTIVITY>
72.11270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13373

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acriflavine

> <SYNONYMS>
Acriflavinium chloride

> <SALTS>
Acriflavine hydrochloride

$$$$