
 CHEMBL509541

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.5164   -1.9954   -1.0861 C   0  0  0  0  0
    4.0428   -0.7483   -0.3564 C   0  0  0  0  0
    4.9583    0.4443   -0.6349 C   0  0  0  0  0
    4.4612    1.7043    0.0788 C   0  0  0  0  0
    5.3682    2.9146   -0.1627 C   0  0  0  0  0
    4.8776    4.1923    0.6419 C   0  0  0  0  0
    5.1389    5.2758   -0.3187 C   0  0  0  0  0
    5.4539    4.7962   -1.5529 C   0  0  0  0  0
    5.4679    3.3360   -1.6851 C   0  0  0  0  0
    5.6676    5.8514   -2.3624 N   0  0  0  0  0
    5.5021    7.0248   -1.7050 N   0  0  0  0  0
    5.1718    6.6694   -0.4420 C   0  0  0  0  0
    4.8821    7.6153    0.6439 C   0  0  0  0  0
    4.5590    7.2829    1.9085 N   0  0  0  0  0
    4.4095    8.5092    2.4317 N   0  0  0  0  0
    4.6094    9.5377    1.6016 N   0  0  0  0  0
    4.9165    8.9735    0.4406 N   0  0  0  0  0
    3.8397   -2.8318   -0.8856 H   0  0  0  0  0
    5.5203   -2.2836   -0.7589 H   0  0  0  0  0
    4.5413   -1.8310   -2.1682 H   0  0  0  0  0
    4.0105   -0.9507    0.7205 H   0  0  0  0  0
    3.0199   -0.5140   -0.6738 H   0  0  0  0  0
    5.0030    0.6175   -1.7161 H   0  0  0  0  0
    5.9772    0.2115   -0.3027 H   0  0  0  0  0
    4.4065    1.5106    1.1575 H   0  0  0  0  0
    3.4414    1.9351   -0.2536 H   0  0  0  0  0
    6.3839    2.6762    0.1860 H   0  0  0  0  0
    5.4478    4.3035    1.5684 H   0  0  0  0  0
    3.8102    4.1309    0.8772 H   0  0  0  0  0
    4.6029    2.9891   -2.2587 H   0  0  0  0  0
    6.3888    2.9567   -2.1363 H   0  0  0  0  0
    5.9191    5.8762   -3.3459 H   0  0  0  0  0
    4.1578    8.6550    3.4050 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL509541

>  <PubChem CID>
11736428

>  <Formula>
C11H16N6

>  <Molecular Weight>
232.291000

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

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1CC2=C(C1)NN=C2C3=NNN=N3

>  <Isomeric SMILES>
CCCCC1CC2=C(C1)NN=C2C3=NNN=N3

>  <InChI Std. ID>
InChI=1S/C11H16N6/c1-2-3-4-7-5-8-9(6-7)12-13-10(8)11-14-16-17-15-11/h7H,2-6H2,1H3,(H,12,13)(H,14,15,16,17)

>  <InChI Key>
UVZITGSILYMIFF-UHFFFAOYSA-N

