
 CHEMBL482943

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.3199   -1.2598    0.1313 C   0  0  0  0  0
    2.2023    0.0367   -0.1331 C   0  0  0  0  0
    1.2700    1.2937    0.1378 C   0  0  0  0  0
   -0.0518    0.6517    0.1396 C   0  0  0  0  0
   -0.0486   -0.7104    0.1288 C   0  0  0  0  0
   -1.3952   -1.0866    0.0911 C   0  0  0  0  0
   -2.1906    0.0072    0.0859 N   0  0  0  0  0
   -1.3363    1.0589    0.1151 N   0  0  0  0  0
   -1.8756   -2.4741    0.0456 C   0  0  0  0  0
   -1.0962   -3.5723    0.0536 N   0  0  0  0  0
   -2.0430   -4.5202   -0.0132 N   0  0  0  0  0
   -3.3090   -4.0923   -0.0587 N   0  0  0  0  0
   -3.2150   -2.7692   -0.0216 N   0  0  0  0  0
    2.7943    0.0527   -1.5364 C   0  0  0  0  0
    4.1882    0.1125   -1.7005 C   0  0  0  0  0
    4.7534    0.1212   -2.9772 C   0  0  0  0  0
    3.9288    0.0709   -4.0934 C   0  0  0  0  0
    2.5484    0.0135   -3.9578 C   0  0  0  0  0
    1.9812    0.0048   -2.6826 C   0  0  0  0  0
    4.4727    0.0773   -5.3173 F   0  0  0  0  0
    1.5541   -1.6696    1.1200 H   0  0  0  0  0
    1.4704   -2.0372   -0.6230 H   0  0  0  0  0
    3.0282    0.0497    0.5906 H   0  0  0  0  0
    1.3696    2.0748   -0.6210 H   0  0  0  0  0
    1.4881    1.7142    1.1251 H   0  0  0  0  0
   -1.7211    1.9990    0.1067 H   0  0  0  0  0
   -1.8172   -5.5107   -0.0294 H   0  0  0  0  0
    4.8470    0.1497   -0.8352 H   0  0  0  0  0
    5.8298    0.1648   -3.1074 H   0  0  0  0  0
    1.9216   -0.0269   -4.8429 H   0  0  0  0  0
    0.8976   -0.0443   -2.5956 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 20  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>
CHEMBL482943

>  <PubChem CID>
12002520

>  <Formula>
C13H11FN6

>  <Molecular Weight>
270.271000

>  <IUPAC Name>
5-(4-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=C(C=C4)F

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

>  <InChI Std. ID>
InChI=1S/C13H11FN6/c14-9-3-1-7(2-4-9)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>
DRPUDPGLWZAJQW-UHFFFAOYSA-N

