
 CHEMBL500239

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.9008   -0.0002    0.2341 C   0  0  0  0  0
    2.4099    0.0110    0.4243 C   0  0  0  0  0
    3.0580    1.1861   -0.3141 C   0  0  0  0  0
    4.5806    1.2644   -0.0955 C   0  0  0  0  0
    5.1718    2.5919   -0.7436 C   0  0  0  0  0
    5.9607    2.0722   -1.8713 C   0  0  0  0  0
    6.0429    0.7148   -1.8522 C   0  0  0  0  0
    5.3501    0.0430   -0.7491 C   0  0  0  0  0
    6.7805    0.3317   -2.9126 N   0  0  0  0  0
    7.1985    1.3961   -3.6388 N   0  0  0  0  0
    6.6951    2.4733   -2.9936 C   0  0  0  0  0
    6.8991    3.8660   -3.4131 C   0  0  0  0  0
    6.4226    4.9551   -2.7804 N   0  0  0  0  0
    6.9110    5.9130   -3.5835 N   0  0  0  0  0
    7.6304    5.4994   -4.6322 N   0  0  0  0  0
    7.6311    4.1763   -4.5337 N   0  0  0  0  0
    0.4607   -0.8583    0.7516 H   0  0  0  0  0
    0.6397   -0.0729   -0.8264 H   0  0  0  0  0
    0.4475    0.9097    0.6392 H   0  0  0  0  0
    2.8132   -0.9413    0.0654 H   0  0  0  0  0
    2.6364    0.0742    1.4951 H   0  0  0  0  0
    2.6016    2.1178    0.0442 H   0  0  0  0  0
    2.8370    1.1170   -1.3865 H   0  0  0  0  0
    4.7708    1.2810    0.9855 H   0  0  0  0  0
    5.8203    3.1005   -0.0223 H   0  0  0  0  0
    4.3855    3.2804   -1.0667 H   0  0  0  0  0
    4.6840   -0.7454   -1.1062 H   0  0  0  0  0
    6.0651   -0.3772   -0.0349 H   0  0  0  0  0
    7.0473   -0.5996   -3.2166 H   0  0  0  0  0
    6.7472    6.9004   -3.4098 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL500239

>  <PubChem CID>
11424509

>  <Formula>
C10H14N6

>  <Molecular Weight>
218.264000

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

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC1CC2=C(C1)NN=C2C3=NNN=N3

>  <Isomeric SMILES>
CCCC1CC2=C(C1)NN=C2C3=NNN=N3

>  <InChI Std. ID>
InChI=1S/C10H14N6/c1-2-3-6-4-7-8(5-6)11-12-9(7)10-13-15-16-14-10/h6H,2-5H2,1H3,(H,11,12)(H,13,14,15,16)

>  <InChI Key>
WGXZDWDHFVAHOI-UHFFFAOYSA-N

