
 CHEMBL507182

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2956   -1.2788    0.0744 C   0  0  0  0  0
    2.1877    0.0217   -0.1331 C   0  0  0  0  0
    1.2695    1.2706    0.2133 C   0  0  0  0  0
   -0.0581    0.6419    0.1816 C   0  0  0  0  0
   -0.0680   -0.7183    0.1069 C   0  0  0  0  0
   -1.4193   -1.0804    0.0799 C   0  0  0  0  0
   -2.2029    0.0213    0.1219 N   0  0  0  0  0
   -1.3381    1.0629    0.1811 N   0  0  0  0  0
   -1.9184   -2.4599    0.0111 C   0  0  0  0  0
   -1.1544   -3.5687   -0.0134 N   0  0  0  0  0
   -2.1168   -4.5023   -0.0707 N   0  0  0  0  0
   -3.3774   -4.0556   -0.0819 N   0  0  0  0  0
   -3.2634   -2.7350   -0.0288 N   0  0  0  0  0
    2.7628    0.1158   -1.5393 C   0  0  0  0  0
    1.9416    0.1801   -2.6770 C   0  0  0  0  0
    2.5042    0.2909   -3.9480 C   0  0  0  0  0
    3.8780    0.3354   -4.1245 C   0  0  0  0  0
    4.6927    0.2644   -3.0055 C   0  0  0  0  0
    4.1539    0.1556   -1.7231 C   0  0  0  0  0
    6.0231    0.3055   -3.1550 F   0  0  0  0  0
    1.7005    0.3616   -5.0169 F   0  0  0  0  0
    1.5321   -1.7371    1.0415 H   0  0  0  0  0
    1.4359   -2.0198   -0.7177 H   0  0  0  0  0
    3.0226   -0.0093    0.5797 H   0  0  0  0  0
    1.3751    2.0946   -0.4975 H   0  0  0  0  0
    1.4938    1.6295    1.2234 H   0  0  0  0  0
   -1.7140    2.0060    0.2118 H   0  0  0  0  0
   -1.9067   -5.4960   -0.1030 H   0  0  0  0  0
    0.8580    0.1501   -2.5964 H   0  0  0  0  0
    4.3053    0.4247   -5.1155 H   0  0  0  0  0
    4.8359    0.1070   -0.8782 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 19  1  0  0  0
 14 15  2  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 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>
CHEMBL507182

>  <PubChem CID>
12002518

>  <Formula>
C13H10F2N6

>  <Molecular Weight>
288.262000

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

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

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

>  <InChI Key>
LUAGNVOTAGSBDC-UHFFFAOYSA-N

