BRN
  Mrv0541 02231217032D          

 21 22  0  0  0  0            999 V2000
   -1.2356   -0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -3.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -3.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -3.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -0.0533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211    0.3592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211    1.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    2.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    2.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    3.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    2.4217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03608

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC=C(N\N=N\C2=CC=C(C=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)

> <INCHI_KEY>
XNYZHCFCZNMTFY-UHFFFAOYSA-N

> <FORMULA>
C14H15N7

> <MOLECULAR_WEIGHT>
281.3158

> <EXACT_MASS>
281.138893515

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9998885610353114

> <JCHEM_AVERAGE_POLARIZABILITY>
30.173326192924407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2E)-3-(4-carbamimidoylphenyl)triaz-2-en-1-yl]benzene-1-carboximidamide

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.7629520969999999

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.91402861828855

> <JCHEM_PKA_STRONGEST_BASIC>
12.06821401114979

> <JCHEM_POLAR_SURFACE_AREA>
136.49

> <JCHEM_REFRACTIVITY>
108.72829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03608

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00754

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diminazene

> <SYNONYMS>
4,4'-(1-triazene-1,3-diyl)bis-benzenecarboximidamide; 4,4'-(diazoamino)benzamidine; Diminazene; Diminazène; Diminazeno; Diminazenum

> <INTERNATIONAL_BRANDS>
Azidin; Berenil; Ganasag; Pirocide

$$$$