
 CHEMBL519338

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.3544   -0.3193    1.6191 C   0  0  0  0  0
    2.3956    0.1651    0.1776 C   0  0  0  0  0
    3.3037    1.3824   -0.0104 C   0  0  0  0  0
    2.8137    2.6657    0.7832 C   0  0  0  0  0
    3.0930    3.7439   -0.1784 C   0  0  0  0  0
    3.4158    3.2575   -1.4075 C   0  0  0  0  0
    3.4259    1.7967   -1.5337 C   0  0  0  0  0
    3.6462    4.3095   -2.2182 N   0  0  0  0  0
    3.4864    5.4858   -1.5642 N   0  0  0  0  0
    3.1426    5.1368   -0.3032 C   0  0  0  0  0
    2.8584    6.0870    0.7801 C   0  0  0  0  0
    2.5127    5.7593    2.0400 N   0  0  0  0  0
    2.3838    6.9874    2.5642 N   0  0  0  0  0
    2.6180    8.0130    1.7393 N   0  0  0  0  0
    2.9262    7.4445    0.5806 N   0  0  0  0  0
    1.7255   -1.2119    1.6981 H   0  0  0  0  0
    1.9398    0.4419    2.2870 H   0  0  0  0  0
    3.3570   -0.5795    1.9737 H   0  0  0  0  0
    1.3769    0.4015   -0.1519 H   0  0  0  0  0
    2.7536   -0.6536   -0.4580 H   0  0  0  0  0
    4.3145    1.1351    0.3459 H   0  0  0  0  0
    3.3738    2.7777    1.7161 H   0  0  0  0  0
    1.7426    2.6155    1.0044 H   0  0  0  0  0
    2.5704    1.4450   -2.1186 H   0  0  0  0  0
    4.3527    1.4124   -1.9685 H   0  0  0  0  0
    3.9075    4.3294   -3.1986 H   0  0  0  0  0
    2.1231    7.1368    3.5347 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 15  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL519338

>  <PubChem CID>
11183317

>  <Formula>
C9H12N6

>  <Molecular Weight>
204.237000

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

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1CC2=C(C1)NN=C2C3=NNN=N3

>  <Isomeric SMILES>
CCC1CC2=C(C1)NN=C2C3=NNN=N3

>  <InChI Std. ID>
InChI=1S/C9H12N6/c1-2-5-3-6-7(4-5)10-11-8(6)9-12-14-15-13-9/h5H,2-4H2,1H3,(H,10,11)(H,12,13,14,15)

>  <InChI Key>
SECXDPVXDUGTCU-UHFFFAOYSA-N

