
 CHEMBL485194

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.7460    0.4353    0.8192 C   0  0  0  0  0
    3.8749   -0.3869    0.2580 C   0  0  0  0  0
    5.1565    0.1899    0.2058 C   0  0  0  0  0
    6.2445   -0.5185   -0.3004 C   0  0  0  0  0
    6.0685   -1.8160   -0.7625 C   0  0  0  0  0
    4.8052   -2.4046   -0.7157 C   0  0  0  0  0
    3.6906   -1.7089   -0.2053 C   0  0  0  0  0
    2.3298   -2.3970   -0.1734 C   0  0  0  0  0
    2.3462   -3.7461    0.6738 C   0  0  0  0  0
    2.0884   -4.7711   -0.3527 C   0  0  0  0  0
    1.8020   -4.2254   -1.5662 C   0  0  0  0  0
    1.8077   -2.7581   -1.6310 C   0  0  0  0  0
    1.5896   -5.2361   -2.4317 N   0  0  0  0  0
    1.7244   -6.4432   -1.8298 N   0  0  0  0  0
    2.0336   -6.1562   -0.5445 C   0  0  0  0  0
    2.2815   -7.1577    0.5011 C   0  0  0  0  0
    2.5883   -6.8901    1.7847 N   0  0  0  0  0
    2.7057   -8.1413    2.2534 N   0  0  0  0  0
    2.4946   -9.1268    1.3747 N   0  0  0  0  0
    2.2192   -8.5040    0.2356 N   0  0  0  0  0
    3.0761    1.4444    1.0887 H   0  0  0  0  0
    2.3502   -0.0332    1.7259 H   0  0  0  0  0
    1.9479    0.5437    0.0779 H   0  0  0  0  0
    5.3166    1.2051    0.5637 H   0  0  0  0  0
    7.2276   -0.0568   -0.3324 H   0  0  0  0  0
    6.9132   -2.3739   -1.1581 H   0  0  0  0  0
    4.6990   -3.4238   -1.0831 H   0  0  0  0  0
    1.5898   -1.7347    0.2883 H   0  0  0  0  0
    1.5309   -3.7314    1.4057 H   0  0  0  0  0
    3.2910   -3.9061    1.2012 H   0  0  0  0  0
    2.4501   -2.3711   -2.4269 H   0  0  0  0  0
    0.7912   -2.3747   -1.7701 H   0  0  0  0  0
    1.3573   -5.2087   -3.4197 H   0  0  0  0  0
    2.9423   -8.3364    3.2221 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  2  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 20  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL485194

>  <PubChem CID>
12002521

>  <Formula>
C14H14N6

>  <Molecular Weight>
266.308000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=CC=C1C2CC3=C(C2)NN=C3C4=NNN=N4

>  <Isomeric SMILES>
CC1=CC=CC=C1C2CC3=C(C2)NN=C3C4=NNN=N4

>  <InChI Std. ID>
InChI=1S/C14H14N6/c1-8-4-2-3-5-10(8)9-6-11-12(7-9)15-16-13(11)14-17-19-20-18-14/h2-5,9H,6-7H2,1H3,(H,15,16)(H,17,18,19,20)

>  <InChI Key>
PLBZZLGEUHTPQL-UHFFFAOYSA-N

