1282
  -OEChem-10051719413D

 36 39  0     0  0  0  0  0  0999 V2000
   -0.9038    0.3602   -1.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056   -0.2159   -1.2663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511    1.8900    0.2796 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861    1.2942    0.3401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4260   -1.1370    1.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4713   -2.1793   -0.8234 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645    1.7237   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532    1.3534   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    0.9393   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    0.2484   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    1.2137    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -0.6791   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    0.2808    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -0.5887   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    1.3670    1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970   -0.4225    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063    0.5374    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458   -1.8204   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099    0.1080    1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414   -1.9764    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219   -1.0305    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3797   -1.2664    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446    2.7898   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    1.6039   -2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -0.1958   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -0.6659   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -1.3237   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211    2.1101    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857    0.6877    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037   -2.5533   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582    0.8373    2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1865   -2.8509    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042   -1.1793    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2416   -1.7366    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4394   -0.4660    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3669   -2.6683   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  4 13  1  0  0  0  0
  5 22  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  2  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01767

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KKJYVDXDZURHMA-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$