
 CHEMBL519689

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.5098    2.1378   -0.0277 C   0  0  0  0  0
    3.2373    0.6720   -0.1923 C   0  0  0  0  0
    1.9279    0.1959   -0.3084 C   0  0  0  0  0
    1.6874   -1.1661   -0.4841 C   0  0  0  0  0
    2.7537   -2.0628   -0.5549 C   0  0  0  0  0
    4.0761   -1.6077   -0.4555 C   0  0  0  0  0
    4.3040   -0.2345   -0.2753 C   0  0  0  0  0
    5.2487   -2.5640   -0.5423 C   0  0  0  0  0
    5.2897   -3.3676   -1.9155 C   0  0  0  0  0
    5.3253   -4.7688   -1.4662 C   0  0  0  0  0
    5.3149   -4.8804   -0.1100 C   0  0  0  0  0
    5.2629   -3.6220    0.6430 C   0  0  0  0  0
    5.3506   -6.1933    0.1939 N   0  0  0  0  0
    5.3803   -6.9624   -0.9214 N   0  0  0  0  0
    5.3596   -6.0825   -1.9481 C   0  0  0  0  0
    5.3637   -6.4528   -3.3699 C   0  0  0  0  0
    5.3271   -5.5902   -4.4032 N   0  0  0  0  0
    5.3351   -6.4611   -5.4233 N   0  0  0  0  0
    5.3782   -7.7571   -5.0975 N   0  0  0  0  0
    5.3962   -7.7661   -3.7704 N   0  0  0  0  0
    2.6043    2.6825    0.2599 H   0  0  0  0  0
    3.8817    2.5579   -0.9676 H   0  0  0  0  0
    4.2543    2.3020    0.7586 H   0  0  0  0  0
    1.0854    0.8820   -0.2626 H   0  0  0  0  0
    0.6666   -1.5301   -0.5707 H   0  0  0  0  0
    2.5425   -3.1212   -0.6953 H   0  0  0  0  0
    5.3233    0.1405   -0.2000 H   0  0  0  0  0
    6.1803   -1.9836   -0.4759 H   0  0  0  0  0
    6.1995   -3.1109   -2.4687 H   0  0  0  0  0
    4.4234   -3.1669   -2.5524 H   0  0  0  0  0
    4.3766   -3.5625    1.2807 H   0  0  0  0  0
    6.1574   -3.4880    1.2587 H   0  0  0  0  0
    5.3561   -6.6505    1.1010 H   0  0  0  0  0
    5.3086   -6.1589   -6.3931 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  8  1  0  0  0
  7 27  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>
CHEMBL519689

>  <PubChem CID>
44591603

>  <Formula>
C14H14N6

>  <Molecular Weight>
266.308000

>  <IUPAC Name>
5-(3-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(=C1)C2CC3=C(C2)NN=C3C4=NNN=N4

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C2CC3=C(C2)NN=C3C4=NNN=N4

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

>  <InChI Key>
BQHSKJXFUXRHJH-UHFFFAOYSA-N

