11159621
  -OEChem-11291718593D

 21 23  0     0  0  0  0  0  0999 V2000
   -1.6156    1.8288   -0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    1.8767   -0.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    0.9710   -0.0397 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -1.1717    0.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274    0.0597   -0.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -1.2231    0.0162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -1.6804    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335   -1.5868   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   -0.2661    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775   -0.1035    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703    0.5609    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    0.5832    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    0.1512   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   -2.2942   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -2.1046    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144   -1.8264   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -2.3021    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -0.0135    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682    0.2487   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    2.6993   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062    0.3254   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05939

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$