
 CHEMBL520676

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2788   -1.2787    0.0266 C   0  0  0  0  0
    2.1857    0.0132   -0.1660 C   0  0  0  0  0
    1.3073    1.2614    0.2732 C   0  0  0  0  0
   -0.0336    0.6584    0.2685 C   0  0  0  0  0
   -0.0719   -0.6960    0.1305 C   0  0  0  0  0
   -1.4296   -1.0314    0.1148 C   0  0  0  0  0
   -2.1909    0.0792    0.2425 N   0  0  0  0  0
   -1.3047    1.1002    0.3394 N   0  0  0  0  0
   -1.9530   -2.3952   -0.0383 C   0  0  0  0  0
   -1.2071   -3.5069   -0.1838 N   0  0  0  0  0
   -2.1839   -4.4214   -0.2836 N   0  0  0  0  0
   -3.4372   -3.9606   -0.2145 N   0  0  0  0  0
   -3.3023   -2.6500   -0.0559 N   0  0  0  0  0
    2.6949    0.1443   -1.5930 C   0  0  0  0  0
    4.0726    0.1625   -1.8442 C   0  0  0  0  0
    4.5626    0.2757   -3.1424 C   0  0  0  0  0
    3.6928    0.3746   -4.2214 C   0  0  0  0  0
    2.3180    0.3593   -3.9950 C   0  0  0  0  0
    1.8223    0.2450   -2.6915 C   0  0  0  0  0
    5.8845    0.2899   -3.3631 F   0  0  0  0  0
    4.9393    0.0692   -0.8243 F   0  0  0  0  0
    1.5415   -1.7770    0.9665 H   0  0  0  0  0
    1.3761   -1.9923   -0.7965 H   0  0  0  0  0
    3.0459   -0.0626    0.5112 H   0  0  0  0  0
    1.4008    2.1136   -0.4054 H   0  0  0  0  0
    1.5791    1.5710    1.2880 H   0  0  0  0  0
   -1.6609    2.0460    0.4401 H   0  0  0  0  0
   -1.9886   -5.4110   -0.4065 H   0  0  0  0  0
    4.0901    0.4612   -5.2276 H   0  0  0  0  0
    1.6273    0.4339   -4.8323 H   0  0  0  0  0
    0.7430    0.2316   -2.5470 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  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 27  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 28  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 21  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>
CHEMBL520676

>  <PubChem CID>
12002525

>  <Formula>
C13H10F2N6

>  <Molecular Weight>
288.262000

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

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C13H10F2N6/c14-9-3-1-2-7(11(9)15)6-4-8-10(5-6)16-17-12(8)13-18-20-21-19-13/h1-3,6H,4-5H2,(H,16,17)(H,18,19,20,21)

>  <InChI Key>
OLVXNFIMZQIZMH-UHFFFAOYSA-N

