
 CHEMBL519966

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.3195   -1.2563    0.0781 C   0  0  0  0  0
    2.2020    0.0511   -0.1292 C   0  0  0  0  0
    1.2671    1.2956    0.1863 C   0  0  0  0  0
   -0.0540    0.6519    0.1616 C   0  0  0  0  0
   -0.0490   -0.7085    0.1012 C   0  0  0  0  0
   -1.3957   -1.0850    0.0687 C   0  0  0  0  0
   -2.1922    0.0078    0.1031 N   0  0  0  0  0
   -1.3386    1.0589    0.1547 N   0  0  0  0  0
   -1.8772   -2.4710    0.0006 C   0  0  0  0  0
   -1.0987   -3.5698   -0.0177 N   0  0  0  0  0
   -2.0474   -4.5160   -0.0855 N   0  0  0  0  0
   -3.3135   -4.0870   -0.1053 N   0  0  0  0  0
   -3.2180   -2.7646   -0.0502 N   0  0  0  0  0
    2.8024    0.1313   -1.5246 C   0  0  0  0  0
    2.0002    0.1416   -2.6768 C   0  0  0  0  0
    2.5848    0.2270   -3.9370 C   0  0  0  0  0
    3.9629    0.3016   -4.0847 C   0  0  0  0  0
    4.7733    0.2900   -2.9522 C   0  0  0  0  0
    4.1968    0.2059   -1.6808 C   0  0  0  0  0
    1.8036    0.2401   -5.0253 F   0  0  0  0  0
    1.5553   -1.7101    1.0471 H   0  0  0  0  0
    1.4698   -1.9987   -0.7108 H   0  0  0  0  0
    3.0231    0.0355    0.5999 H   0  0  0  0  0
    1.3662    2.1053   -0.5418 H   0  0  0  0  0
    1.4824    1.6792    1.1893 H   0  0  0  0  0
   -1.7240    1.9983    0.1766 H   0  0  0  0  0
   -1.8227   -5.5063   -0.1195 H   0  0  0  0  0
    0.9167    0.0847   -2.6143 H   0  0  0  0  0
    4.3944    0.3678   -5.0780 H   0  0  0  0  0
    5.8537    0.3470   -3.0567 H   0  0  0  0  0
    4.8502    0.1995   -0.8105 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  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 26  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 27  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 18 19  2  0  0  0
 18 30  1  0  0  0
 19 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL519966

>  <PubChem CID>
12002517

>  <Formula>
C13H11FN6

>  <Molecular Weight>
270.271000

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

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C13H11FN6/c14-9-3-1-2-7(4-9)8-5-10-11(6-8)15-16-12(10)13-17-19-20-18-13/h1-4,8H,5-6H2,(H,15,16)(H,17,18,19,20)

>  <InChI Key>
KHKNCBRCIAXEGH-UHFFFAOYSA-N

