Mrv1718006271815412D          

 10  8  0  0  0  0            999 V2000
   -0.2873    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -2.4750    0.0000 Cl  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  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002743

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.NC1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2.2ClH/c7-5-1-2-6(8)4-3-5;;/h1-4H,7-8H2;2*1H

> <INCHI_KEY>
IYXMNTLBLQNMLM-UHFFFAOYSA-N

> <FORMULA>
C6H10Cl2N2

> <MOLECULAR_WEIGHT>
181.06

> <EXACT_MASS>
180.0221037

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
11.72119185100818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,4-diamine dihydrochloride

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
0.3153939079999999

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.456214752042171

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
35.458800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-phenylenediamine dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002743

> <NAME>
p-Phenylenediamine dihydrochloride

> <DRUG_DRUGBANK_ID>
DB14141

> <DRUG_NAME>
p-Phenylenediamine

> <CAS_NUMBER>
624-18-0

> <UNII>
GL418131I1

$$$$