
 CHEMBL504980

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.0761   -1.3020   -0.2417 C   0  0  0  0  0
    1.8785    0.0345   -0.5533 C   0  0  0  0  0
    1.2520    1.1595    0.3760 C   0  0  0  0  0
   -0.0409    0.5380    0.7041 C   0  0  0  0  0
   -0.1610   -0.7775    0.3689 C   0  0  0  0  0
   -1.4807   -1.1221    0.6762 C   0  0  0  0  0
   -2.1377   -0.0581    1.1925 N   0  0  0  0  0
   -1.2282    0.9473    1.1914 N   0  0  0  0  0
   -2.0794   -2.4406    0.4309 C   0  0  0  0  0
   -1.4335   -3.5121   -0.0671 N   0  0  0  0  0
   -2.4442   -4.3937   -0.0892 N   0  0  0  0  0
   -3.6291   -3.9489    0.3421 N   0  0  0  0  0
   -3.4070   -2.6856    0.6826 N   0  0  0  0  0
    1.8079    0.4091   -2.0270 C   0  0  0  0  0
    0.5877    0.6437   -2.6830 C   0  0  0  0  0
    0.5560    0.9844   -4.0381 C   0  0  0  0  0
    1.7417    1.0955   -4.7602 C   0  0  0  0  0
    2.9598    0.8653   -4.1261 C   0  0  0  0  0
    2.9849    0.5267   -2.7747 C   0  0  0  0  0
    4.1738    0.3117   -2.1934 F   0  0  0  0  0
    1.6262   -1.8994    0.4945 H   0  0  0  0  0
    0.8969   -1.9068   -1.1349 H   0  0  0  0  0
    2.9292   -0.1117   -0.2731 H   0  0  0  0  0
    1.1571    2.1269   -0.1244 H   0  0  0  0  0
    1.8551    1.2730    1.2832 H   0  0  0  0  0
   -1.5170    1.8656    1.5154 H   0  0  0  0  0
   -2.3228   -5.3480   -0.4162 H   0  0  0  0  0
   -0.3579    0.5621   -2.1515 H   0  0  0  0  0
   -0.3992    1.1608   -4.5275 H   0  0  0  0  0
    1.7149    1.3591   -5.8141 H   0  0  0  0  0
    3.8926    0.9458   -4.6748 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 29  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 18 19  2  0  0  0
 18 31  1  0  0  0
 19 20  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL504980

>  <PubChem CID>
12003880

>  <Formula>
C13H11FN6

>  <Molecular Weight>
270.271000

>  <IUPAC Name>
5-(2-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=C4F

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

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

>  <InChI Key>
GQGQIMIOFUHYBL-UHFFFAOYSA-N

