
 CHEMBL519811

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.3198   -1.2573    0.1777 C   0  0  0  0  0
    2.1948    0.0306   -0.1477 C   0  0  0  0  0
    1.2739    1.2919    0.1430 C   0  0  0  0  0
   -0.0507    0.6539    0.1608 C   0  0  0  0  0
   -0.0490   -0.7084    0.1689 C   0  0  0  0  0
   -1.3953   -1.0837    0.1196 C   0  0  0  0  0
   -2.1890    0.0112    0.0933 N   0  0  0  0  0
   -1.3340    1.0626    0.1197 N   0  0  0  0  0
   -1.8771   -2.4706    0.0730 C   0  0  0  0  0
   -1.0992   -3.5697    0.0962 N   0  0  0  0  0
   -2.0461   -4.5169    0.0175 N   0  0  0  0  0
   -3.3103   -4.0872   -0.0523 N   0  0  0  0  0
   -3.2154   -2.7641   -0.0175 N   0  0  0  0  0
    2.7187    0.0181   -1.5790 C   0  0  0  0  0
    4.1033    0.0576   -1.8106 C   0  0  0  0  0
    4.5980    0.0360   -3.1132 C   0  0  0  0  0
    3.7311   -0.0236   -4.1957 C   0  0  0  0  0
    2.3580   -0.0613   -3.9908 C   0  0  0  0  0
    1.8533   -0.0401   -2.6876 C   0  0  0  0  0
    4.2108   -0.0463   -5.4467 F   0  0  0  0  0
    5.9231    0.0720   -3.3111 F   0  0  0  0  0
    1.5649   -1.6255    1.1802 H   0  0  0  0  0
    1.4659   -2.0631   -0.5468 H   0  0  0  0  0
    3.0540    0.0548    0.5354 H   0  0  0  0  0
    1.3681    2.0761   -0.6128 H   0  0  0  0  0
    1.5068    1.7045    1.1303 H   0  0  0  0  0
   -1.7178    2.0028    0.0920 H   0  0  0  0  0
   -1.8216   -5.5079    0.0095 H   0  0  0  0  0
    4.8124    0.1016   -0.9886 H   0  0  0  0  0
    1.6871   -0.1100   -4.8432 H   0  0  0  0  0
    0.7737   -0.0754   -2.5510 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 29  1  0  0  0
 16 17  2  0  0  0
 16 21  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>
CHEMBL519811

>  <PubChem CID>
12002524

>  <Formula>
C13H10F2N6

>  <Molecular Weight>
288.262000

>  <IUPAC Name>
5-(3,4-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=CC(=C(C=C4)F)F

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

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

>  <InChI Key>
MHSDQXXJYZLCMS-UHFFFAOYSA-N

