IDZ
  Mrv0541 02241213452D          

 18 21  0  0  0  0            999 V2000
    1.2775    2.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775    0.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    0.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -0.5392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051   -2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028   -2.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -1.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612   -0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    2.2477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612   -0.1267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    1.5803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 16  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
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  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
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07959

> <DATABASE_NAME>
drugbank

> <SMILES>
N1N=C(C2=NC3=CC=CC=C3N2)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N4/c1-2-6-10-9(5-1)13(18-17-10)14-15-11-7-3-4-8-12(11)16-14/h1-8H,(H,15,16)(H,17,18)

> <INCHI_KEY>
JTKFRFMSUBOCIQ-UHFFFAOYSA-N

> <FORMULA>
C14H10N4

> <MOLECULAR_WEIGHT>
234.256

> <EXACT_MASS>
234.09054634

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.318602334721912e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
25.34770913956706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1H-1,3-benzodiazol-2-yl)-1H-indazole

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.9931864463333326

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.437564464003646

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.098635002380401

> <JCHEM_PKA_STRONGEST_BASIC>
3.9366269537419565

> <JCHEM_POLAR_SURFACE_AREA>
57.36

> <JCHEM_REFRACTIVITY>
79.71320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07959

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE

$$$$