BAI
  Mrv0541 02231215422D          

 22 25  0  0  0  0            999 V2000
   -0.5212   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212   -0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212   -2.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708    0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -2.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -2.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    0.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064    0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068    1.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068    1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923    0.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    1.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    0.8464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    2.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01767

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC2=C(NC(CC3=NC4=C(N3)C=CC=C4)=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)

> <INCHI_KEY>
KKJYVDXDZURHMA-UHFFFAOYSA-N

> <FORMULA>
C16H14N6

> <MOLECULAR_WEIGHT>
290.3226

> <EXACT_MASS>
290.127994478

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0473343052245163

> <JCHEM_AVERAGE_POLARIZABILITY>
31.76856829145931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1H-1,3-benzodiazol-2-yl)methyl]-1H-1,3-benzodiazole-5-carboximidamide

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.4550084161032002

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.260225264788792

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.47493565097362

> <JCHEM_PKA_STRONGEST_BASIC>
10.707302850384599

> <JCHEM_POLAR_SURFACE_AREA>
107.23

> <JCHEM_REFRACTIVITY>
94.19130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01767

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00622

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hemi-Babim

$$$$