Mrv1572004221603312D          

 25 27  0  0  0  0            999 V2000
   -0.6703   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -2.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -2.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297    1.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453    1.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -0.3870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21 14  1  0  0  0  0
 21 19  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24  2  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017080

> <DATABASE_NAME>
chemdb

> <SMILES>
Br.CCN1C2=CC(=N)C=CC2=C2C=CC(N)=CC2=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H

> <INCHI_KEY>
ZMMJGEGLRURXTF-UHFFFAOYSA-N

> <FORMULA>
C21H20BrN3

> <MOLECULAR_WEIGHT>
394.316

> <EXACT_MASS>
393.084061

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.841458161723466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-3-imino-6-phenyl-3,5-dihydrophenanthridin-8-amine hydrobromide

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
1.8571330616666666

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.848051709684343

> <JCHEM_POLAR_SURFACE_AREA>
53.11000000000001

> <JCHEM_REFRACTIVITY>
117.06469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-3-imino-6-phenylphenanthridin-8-amine hydrobromide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethidium bromide

> <CAS>
1239-45-8

$$$$