
 CHEMBL520675

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2523   -1.2660    0.0159 C   0  0  0  0  0
    2.1151    0.0329   -0.2957 C   0  0  0  0  0
    1.2616    1.2790    0.1942 C   0  0  0  0  0
   -0.0646    0.6583    0.3260 C   0  0  0  0  0
   -0.0938   -0.6998    0.2237 C   0  0  0  0  0
   -1.4443   -1.0521    0.3178 C   0  0  0  0  0
   -2.2093    0.0514    0.4820 N   0  0  0  0  0
   -1.3332    1.0860    0.4759 N   0  0  0  0  0
   -1.9603   -2.4242    0.2251 C   0  0  0  0  0
   -1.2153   -3.5299    0.0372 N   0  0  0  0  0
   -2.1872   -4.4553    0.0168 N   0  0  0  0  0
   -3.4363   -4.0071    0.1804 N   0  0  0  0  0
   -3.3041   -2.6937    0.3150 N   0  0  0  0  0
    2.4843    0.1339   -1.7694 C   0  0  0  0  0
    3.8344    0.1630   -2.1475 C   0  0  0  0  0
    4.1962    0.2499   -3.4933 C   0  0  0  0  0
    3.2142    0.3077   -4.4797 C   0  0  0  0  0
    1.8699    0.2805   -4.1206 C   0  0  0  0  0
    1.5065    0.1935   -2.7760 C   0  0  0  0  0
    1.6063   -1.7291    0.9435 H   0  0  0  0  0
    1.2893   -2.0036   -0.7901 H   0  0  0  0  0
    3.0423   -0.0119    0.2913 H   0  0  0  0  0
    1.2801    2.1167   -0.5081 H   0  0  0  0  0
    1.6198    1.6152    1.1732 H   0  0  0  0  0
   -1.6953    2.0306    0.5653 H   0  0  0  0  0
   -1.9904   -5.4435   -0.1164 H   0  0  0  0  0
    4.6202    0.1160   -1.3963 H   0  0  0  0  0
    5.2468    0.2687   -3.7734 H   0  0  0  0  0
    3.4963    0.3733   -5.5273 H   0  0  0  0  0
    1.1001    0.3233   -4.8870 H   0  0  0  0  0
    0.4481    0.1695   -2.5259 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  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 25  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 26  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 27  1  0  0  0
 16 17  2  0  0  0
 16 28  1  0  0  0
 17 18  1  0  0  0
 17 29  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>
CHEMBL520675

>  <PubChem CID>
12003879

>  <Formula>
C13H12N6

>  <Molecular Weight>
252.281000

>  <IUPAC Name>
5-phenyl-3-(2H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C13H12N6/c1-2-4-8(5-3-1)9-6-10-11(7-9)14-15-12(10)13-16-18-19-17-13/h1-5,9H,6-7H2,(H,14,15)(H,16,17,18,19)

>  <InChI Key>
RQNIRMIGGXNFSV-UHFFFAOYSA-N

