
 CHEMBL483142

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.3116   -1.2530    0.0392 C   0  0  0  0  0
    2.1886    0.0579   -0.1575 C   0  0  0  0  0
    1.2632    1.2888    0.2363 C   0  0  0  0  0
   -0.0604    0.6527    0.1819 C   0  0  0  0  0
   -0.0568   -0.7054    0.0812 C   0  0  0  0  0
   -1.4037   -1.0829    0.0701 C   0  0  0  0  0
   -2.1993    0.0087    0.1413 N   0  0  0  0  0
   -1.3452    1.0585    0.2127 N   0  0  0  0  0
   -1.8845   -2.4694    0.0042 C   0  0  0  0  0
   -1.1052   -3.5666   -0.0350 N   0  0  0  0  0
   -2.0536   -4.5152   -0.0700 N   0  0  0  0  0
   -3.3206   -4.0880   -0.0565 N   0  0  0  0  0
   -3.2259   -2.7653   -0.0076 N   0  0  0  0  0
    2.7551    0.1149   -1.5674 C   0  0  0  0  0
    4.0223   -0.4338   -1.8163 C   0  0  0  0  0
    4.5891   -0.4283   -3.0903 C   0  0  0  0  0
    3.8849    0.1300   -4.1536 C   0  0  0  0  0
    2.6209    0.6615   -3.9265 C   0  0  0  0  0
    2.0488    0.6509   -2.6548 C   0  0  0  0  0
    1.9376    1.1922   -4.9490 F   0  0  0  0  0
    4.7156   -0.9885   -0.8119 F   0  0  0  0  0
    1.5571   -1.7218    0.9986 H   0  0  0  0  0
    1.4499   -1.9822   -0.7645 H   0  0  0  0  0
    3.0334    0.0412    0.5440 H   0  0  0  0  0
    1.3682    2.1492   -0.4287 H   0  0  0  0  0
    1.4829    1.6018    1.2631 H   0  0  0  0  0
   -1.7315    1.9952    0.2812 H   0  0  0  0  0
   -1.8281   -5.5051   -0.1030 H   0  0  0  0  0
    5.5724   -0.8619   -3.2421 H   0  0  0  0  0
    4.3057    0.1478   -5.1538 H   0  0  0  0  0
    1.0486    1.0587   -2.5418 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 30  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL483142

>  <PubChem CID>
12002616

>  <Formula>
C13H10F2N6

>  <Molecular Weight>
288.262000

>  <IUPAC Name>
5-(2,5-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/c14-7-1-2-10(15)8(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>
IKHUGHDNRVPGIH-UHFFFAOYSA-N

