Mrv1572004221603072D          

 17 18  0  0  0  0            999 V2000
    1.4289   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    4.8615    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  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
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016399

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N3.ClH/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;/h1-7H,14-15H2;1H

> <INCHI_KEY>
PBBGTVBGXBUVLT-UHFFFAOYSA-N

> <FORMULA>
C13H12ClN3

> <MOLECULAR_WEIGHT>
245.71

> <EXACT_MASS>
245.0719751

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.178224573667194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
acridine-3,6-diamine hydrochloride

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.848375645666667

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <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>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proflavine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Proflavin hydrochloride

> <CAS>
952-23-8

$$$$