
 CHEMBL483141

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.3162   -1.2716    0.0832 C   0  0  0  0  0
    2.1868    0.0330   -0.1777 C   0  0  0  0  0
    1.2622    1.2787    0.1610 C   0  0  0  0  0
   -0.0592    0.6343    0.1760 C   0  0  0  0  0
   -0.0540   -0.7269    0.1286 C   0  0  0  0  0
   -1.4007   -1.1050    0.1184 C   0  0  0  0  0
   -2.1971   -0.0117    0.1599 N   0  0  0  0  0
   -1.3440    1.0399    0.1994 N   0  0  0  0  0
   -1.8782   -2.4935    0.0547 C   0  0  0  0  0
   -3.1607   -2.8946    0.0148 N   0  0  0  0  0
   -2.9855   -4.2205   -0.0401 N   0  0  0  0  0
   -1.7173   -4.6513   -0.0401 N   0  0  0  0  0
   -0.9903   -3.5437    0.0210 N   0  0  0  0  0
    2.7218    0.0850   -1.6009 C   0  0  0  0  0
    4.1059    0.1191   -1.8249 C   0  0  0  0  0
    4.6376    0.1586   -3.1088 C   0  0  0  0  0
    3.7740    0.1649   -4.1928 C   0  0  0  0  0
    2.3962    0.1330   -4.0109 C   0  0  0  0  0
    1.8690    0.0928   -2.7181 C   0  0  0  0  0
    4.2734    0.2022   -5.4349 F   0  0  0  0  0
    4.9519    0.1138   -0.7847 F   0  0  0  0  0
    1.5775   -1.7013    1.0568 H   0  0  0  0  0
    1.4484   -2.0327   -0.6911 H   0  0  0  0  0
    3.0345    0.0298    0.5191 H   0  0  0  0  0
    1.3414    2.0861   -0.5723 H   0  0  0  0  0
    1.5057    1.6649    1.1566 H   0  0  0  0  0
   -1.7302    1.9787    0.2317 H   0  0  0  0  0
   -3.7683   -4.8670   -0.0807 H   0  0  0  0  0
    5.7100    0.1822   -3.2595 H   0  0  0  0  0
    1.7396    0.1364   -4.8761 H   0  0  0  0  0
    0.7880    0.0632   -2.5967 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 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>
CHEMBL483141

>  <PubChem CID>
12002619

>  <Formula>
C13H10F2N6

>  <Molecular Weight>
288.262000

>  <IUPAC Name>
5-(2,4-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=C(C=C4)F)F

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

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

>  <InChI Key>
IGEKYOSIXSCTBG-UHFFFAOYSA-N

