Mrv0541 05041400372D          

 26 29  0  0  0  0            999 V2000
   -1.6491    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    4.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    4.9077    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2201    4.9077    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631    1.2132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    1.8806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 21 15  1  0  0  0  0
 22  9  1  0  0  0  0
 22 16  1  0  0  0  0
 23 10  1  0  0  0  0
 23 17  2  0  0  0  0
 24 11  1  0  0  0  0
 24 16  2  0  0  0  0
 25 12  1  0  0  0  0
 25 17  1  0  0  0  0
 26 13  2  0  0  0  0
M  CHG  2  18   1  19   1
M  END
> <DATABASE_ID>
DB03213

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC2=C(C=C1)N=C(N2)C(=O)C1=NC2=C(N1)C=CC(=C2)C([NH3+])=[NH2+]

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+2

> <INCHI_KEY>
VVVXDHROXQUONB-UHFFFAOYSA-P

> <FORMULA>
C17H16N8O

> <MOLECULAR_WEIGHT>
348.3619

> <EXACT_MASS>
348.144707174

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.708252728663322

> <JCHEM_AVERAGE_POLARIZABILITY>
37.637560853767674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{azaniumyl[2-(6-carbamimidoyl-1H-1,3-benzodiazole-2-carbonyl)-1H-1,3-benzodiazol-5-yl]methylidene}azanium

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-3.4014559263514763

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.50872024616607

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.466789692090394

> <JCHEM_PKA_STRONGEST_BASIC>
11.500395971961055

> <JCHEM_POLAR_SURFACE_AREA>
177.53

> <JCHEM_REFRACTIVITY>
128.8467

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03213

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00623

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone

$$$$