
 CHEMBL520137

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.3172   -1.2877    0.0934 C   0  0  0  0  0
    2.2081    0.0118   -0.1244 C   0  0  0  0  0
    1.2795    1.2666    0.1717 C   0  0  0  0  0
   -0.0447    0.6295    0.1527 C   0  0  0  0  0
   -0.0485   -0.7317    0.1072 C   0  0  0  0  0
   -1.3979   -1.1009    0.0828 C   0  0  0  0  0
   -2.1870   -0.0022    0.1127 N   0  0  0  0  0
   -1.3273    1.0438    0.1613 N   0  0  0  0  0
   -1.8842   -2.4863    0.0246 C   0  0  0  0  0
   -3.1694   -2.8797   -0.0043 N   0  0  0  0  0
   -3.0026   -4.2069   -0.0573 N   0  0  0  0  0
   -1.7370   -4.6453   -0.0641 N   0  0  0  0  0
   -1.0027   -3.5420   -0.0112 N   0  0  0  0  0
    2.8145    0.0630   -1.5168 C   0  0  0  0  0
    2.0230    0.0617   -2.6780 C   0  0  0  0  0
    2.6198    0.1019   -3.9390 C   0  0  0  0  0
    3.9990    0.1440   -4.0831 C   0  0  0  0  0
    4.7871    0.1476   -2.9411 C   0  0  0  0  0
    4.2066    0.1086   -1.6739 C   0  0  0  0  0
    5.0002    0.1158   -0.5924 F   0  0  0  0  0
    6.1206    0.1900   -3.0660 F   0  0  0  0  0
    1.8448    0.1004   -5.0309 F   0  0  0  0  0
    1.5475   -1.7344    1.0670 H   0  0  0  0  0
    1.4634   -2.0389   -0.6879 H   0  0  0  0  0
    3.0198    0.0004    0.6143 H   0  0  0  0  0
    1.3846    2.0637   -0.5685 H   0  0  0  0  0
    1.4950    1.6634    1.1688 H   0  0  0  0  0
   -1.7085    1.9848    0.1932 H   0  0  0  0  0
   -3.7898   -4.8487   -0.0909 H   0  0  0  0  0
    0.9375    0.0259   -2.6237 H   0  0  0  0  0
    4.4516    0.1732   -5.0671 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 16 17  2  0  0  0
 16 22  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 18 19  2  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL520137

>  <PubChem CID>
12002618

>  <Formula>
C13H9F3N6

>  <Molecular Weight>
306.252000

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

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C(CC2=C1C(=NN2)C3=NNN=N3)C4=CC(=CC(=C4F)F)F

>  <Isomeric SMILES>
C1C(CC2=C1C(=NN2)C3=NNN=N3)C4=CC(=CC(=C4F)F)F

>  <InChI Std. ID>
InChI=1S/C13H9F3N6/c14-6-3-7(11(16)9(15)4-6)5-1-8-10(2-5)17-18-12(8)13-19-21-22-20-13/h3-5H,1-2H2,(H,17,18)(H,19,20,21,22)

>  <InChI Key>
HJLIOQAZIYHNGR-UHFFFAOYSA-N

