Mrv1572004221606342D          

 27 26  0  0  0  0            999 V2000
    0.0572    0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    1.7160    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -0.7590    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -0.3465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297   -1.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0585   -0.3465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440   -1.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    0.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861    0.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0620    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  2  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  2  0  0  0  0
 15  5  1  0  0  0  0
 15 13  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 24  6  1  0  0  0  0
 24 14  1  0  0  0  0
 25  7  1  0  0  0  0
 25 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020264

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.Cl.NC(=N)C1=CC(Br)=C(OCCCOC2=C(Br)C=C(C=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18Br2N4O2.2ClH/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19;;/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23);2*1H

> <INCHI_KEY>
ULUQHVAAGGTBSD-UHFFFAOYSA-N

> <FORMULA>
C17H20Br2Cl2N4O2

> <MOLECULAR_WEIGHT>
543.08

> <EXACT_MASS>
539.933007

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.03953202808121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzene-1-carboximidamide dihydrochloride

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.898026095666667

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.809875392889891

> <JCHEM_POLAR_SURFACE_AREA>
118.2

> <JCHEM_REFRACTIVITY>
126.52940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brolene dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dibromopropamidine dihydrochloride

> <CAS>
50357-61-4

$$$$