
 CHEMBL482979

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.2944   -0.3068   -0.5105 C   0  0  0  0  0
    2.6781   -0.0273    0.0534 C   0  0  0  0  0
    3.2899    1.2337   -0.5576 C   0  0  0  0  0
    4.6819    1.5087    0.0171 C   0  0  0  0  0
    5.3306    2.7237   -0.6541 C   0  0  0  0  0
    6.7153    3.0769   -0.0702 C   0  0  0  0  0
    7.2752    4.4009   -0.7588 C   0  0  0  0  0
    8.2350    3.8526   -1.7325 C   0  0  0  0  0
    8.4975    2.5390   -1.4903 C   0  0  0  0  0
    7.7933    1.9510   -0.3449 C   0  0  0  0  0
    9.3593    2.1088   -2.4323 N   0  0  0  0  0
    9.6941    3.1027   -3.2893 N   0  0  0  0  0
    9.0030    4.1820   -2.8543 C   0  0  0  0  0
    9.0601    5.5108   -3.4773 C   0  0  0  0  0
    8.4258    6.6138   -3.0366 N   0  0  0  0  0
    8.8477    7.4963   -3.9567 N   0  0  0  0  0
    9.6650    7.0244   -4.9047 N   0  0  0  0  0
    9.8125    5.7403   -4.6052 N   0  0  0  0  0
    0.8820   -1.2183   -0.0668 H   0  0  0  0  0
    1.3332   -0.4451   -1.5957 H   0  0  0  0  0
    0.6085    0.5179   -0.2928 H   0  0  0  0  0
    3.3265   -0.8885   -0.1463 H   0  0  0  0  0
    2.6094    0.0812    1.1420 H   0  0  0  0  0
    2.6363    2.0932   -0.3657 H   0  0  0  0  0
    3.3579    1.1153   -1.6461 H   0  0  0  0  0
    5.3021    0.6178   -0.1243 H   0  0  0  0  0
    4.6060    1.6805    1.0975 H   0  0  0  0  0
    4.6659    3.5884   -0.5281 H   0  0  0  0  0
    5.4131    2.5448   -1.7335 H   0  0  0  0  0
    6.6037    3.2403    1.0088 H   0  0  0  0  0
    7.7965    5.0124   -0.0148 H   0  0  0  0  0
    6.4834    4.9936   -1.2241 H   0  0  0  0  0
    7.3663    0.9740   -0.5725 H   0  0  0  0  0
    8.4673    1.8632    0.5137 H   0  0  0  0  0
    9.7599    1.1869   -2.5741 H   0  0  0  0  0
    8.5665    8.4730   -3.9383 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL482979

>  <PubChem CID>
44591586

>  <Formula>
C12H18N6

>  <Molecular Weight>
246.318000

>  <IUPAC Name>
5-pentyl-3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC1CC2=C(C1)NN=C2C3=NNN=N3

>  <Isomeric SMILES>
CCCCCC1CC2=C(C1)NN=C2C3=NNN=N3

>  <InChI Std. ID>
InChI=1S/C12H18N6/c1-2-3-4-5-8-6-9-10(7-8)13-14-11(9)12-15-17-18-16-12/h8H,2-7H2,1H3,(H,13,14)(H,15,16,17,18)

>  <InChI Key>
KUZAUIKUALJEFP-UHFFFAOYSA-N

