
 CHEMBL397055

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5008   -0.5415    1.4520 C   0  0  0  0  0
    2.5725   -0.0040    0.0314 C   0  0  0  0  0
    2.8975    1.4436    0.0086 C   0  0  0  0  0
    2.1089    2.5663    0.0359 C   0  0  0  0  0
    2.9731    3.6726   -0.0139 C   0  0  0  0  0
    4.2567    3.2694   -0.0689 N   0  0  0  0  0
    4.1774    1.9258   -0.0540 N   0  0  0  0  0
    2.5340    5.0725   -0.0090 C   0  0  0  0  0
    3.3357    6.1516   -0.0663 N   0  0  0  0  0
    2.4159    7.1242   -0.0334 N   0  0  0  0  0
    1.1392    6.7286    0.0390 N   0  0  0  0  0
    1.2017    5.4036    0.0553 N   0  0  0  0  0
    0.8089    2.5719    0.0956 F   0  0  0  0  0
    2.2580   -1.6087    1.4416 H   0  0  0  0  0
    1.7304   -0.0235    2.0334 H   0  0  0  0  0
    3.4560   -0.4153    1.9727 H   0  0  0  0  0
    1.6113   -0.1721   -0.4685 H   0  0  0  0  0
    3.3246   -0.5671   -0.5339 H   0  0  0  0  0
    5.0437    1.3972   -0.0894 H   0  0  0  0  0
    2.6686    8.1080   -0.0620 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  2 18  1  0  0  0
  3  7  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  7 19  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 20  1  0  0  0
 11 12  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL397055

>  <PubChem CID>
44433532

>  <Formula>
C6H7FN6

>  <Molecular Weight>
182.162000

>  <IUPAC Name>
5-(5-ethyl-4-fluoro-1H-pyrazol-3-yl)-2H-tetrazole

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=C(C(=NN1)C2=NNN=N2)F

>  <Isomeric SMILES>
CCC1=C(C(=NN1)C2=NNN=N2)F

>  <InChI Std. ID>
InChI=1S/C6H7FN6/c1-2-3-4(7)5(9-8-3)6-10-12-13-11-6/h2H2,1H3,(H,8,9)(H,10,11,12,13)

>  <InChI Key>
FEFHEDFJDBRZPS-UHFFFAOYSA-N

