OWL
  Mrv0541 02241214012D          

 25 28  0  0  0  0            999 V2000
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   -1.2541    0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8893   -0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5396   -1.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6038   -2.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -3.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -3.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2140    2.9155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1913   -4.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -4.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    4.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661    3.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
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  4  5  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9  7  2  0  0  0  0
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 15 14  1  0  0  0  0
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 19 17  2  0  0  0  0
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 25 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08331

> <DATABASE_NAME>
drugbank

> <SMILES>
N(C1=NC=CN1)C1=CC=C(NC2=CC=C(NC3=NC=CN3)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N7/c1-5-15(24-17-19-9-10-20-17)6-2-13(1)23-14-3-7-16(8-4-14)25-18-21-11-12-22-18/h1-12,23H,(H2,19,20,24)(H2,21,22,25)

> <INCHI_KEY>
JHMXUERQMCJRHG-UHFFFAOYSA-N

> <FORMULA>
C18H17N7

> <MOLECULAR_WEIGHT>
331.3745

> <EXACT_MASS>
331.154543579

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.03479234853121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N1-(1H-imidazol-2-yl)-N4-{4-[(1H-imidazol-2-yl)amino]phenyl}benzene-1,4-diamine

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.424583106

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.487472295901707

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.885436676491954

> <JCHEM_PKA_STRONGEST_BASIC>
8.936214353626175

> <JCHEM_POLAR_SURFACE_AREA>
93.45

> <JCHEM_REFRACTIVITY>
96.3728

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08331

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-1H-imidazol-2-yl-N'-[4-(1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine

$$$$