Mrv1718011291718592D          

 13 15  0  0  0  0            999 V2000
   -1.5468   -1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -1.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -1.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -1.0597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    0.6472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    1.0597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    1.4722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    1.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05939

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CC2=C(C1)C(=NN2)C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N6/c1-2-4-5(3-1)8-9-6(4)7-10-12-13-11-7/h1-3H2,(H,8,9)(H,10,11,12,13)

> <INCHI_KEY>
LTQYSJKGRPGMPO-UHFFFAOYSA-N

> <FORMULA>
C7H8N6

> <MOLECULAR_WEIGHT>
176.183

> <EXACT_MASS>
176.081044282

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.271383995302312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-2H-1,2,3,4-tetrazole

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
1.3259758326666666

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.489834574647823

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.2560455104445145

> <JCHEM_PKA_STRONGEST_BASIC>
0.8199823808216032

> <JCHEM_POLAR_SURFACE_AREA>
83.14

> <JCHEM_REFRACTIVITY>
59.6483

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-2H-1,2,3,4-tetrazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05939

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MK-0354

$$$$