
 CHEMBL485195

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2323   -1.2800    0.0336 C   0  0  0  0  0
    2.0815    0.0073   -0.3535 C   0  0  0  0  0
    1.2634    1.2657    0.1665 C   0  0  0  0  0
   -0.0597    0.6567    0.3693 C   0  0  0  0  0
   -0.1007   -0.7032    0.2904 C   0  0  0  0  0
   -1.4486   -1.0449    0.4373 C   0  0  0  0  0
   -2.2003    0.0659    0.6137 N   0  0  0  0  0
   -1.3189    1.0944    0.5627 N   0  0  0  0  0
   -1.9757   -2.4144    0.3749 C   0  0  0  0  0
   -1.2392   -3.5285    0.2022 N   0  0  0  0  0
   -2.2170   -4.4469    0.2047 N   0  0  0  0  0
   -3.4625   -3.9871    0.3631 N   0  0  0  0  0
   -3.3208   -2.6724    0.4741 N   0  0  0  0  0
    2.3573    0.0796   -1.8505 C   0  0  0  0  0
    3.6829    0.0950   -2.3116 C   0  0  0  0  0
    3.9607    0.1534   -3.6802 C   0  0  0  0  0
    2.9158    0.1970   -4.5995 C   0  0  0  0  0
    1.5951    0.1833   -4.1624 C   0  0  0  0  0
    1.3176    0.1249   -2.7947 C   0  0  0  0  0
    3.2590    0.2667   -6.2837 Cl  0  0  0  0  0
    1.6293   -1.7197    0.9555 H   0  0  0  0  0
    1.2296   -2.0389   -0.7538 H   0  0  0  0  0
    3.0431   -0.0325    0.1751 H   0  0  0  0  0
    1.2546    2.0963   -0.5445 H   0  0  0  0  0
    1.6720    1.6073    1.1235 H   0  0  0  0  0
   -1.6721    2.0428    0.6521 H   0  0  0  0  0
   -2.0283   -5.4389    0.0913 H   0  0  0  0  0
    4.5138    0.0584   -1.6100 H   0  0  0  0  0
    4.9924    0.1623   -4.0208 H   0  0  0  0  0
    0.7764    0.2148   -4.8764 H   0  0  0  0  0
    0.2763    0.1103   -2.4791 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  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 26  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 27  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 28  1  0  0  0
 16 17  2  0  0  0
 16 29  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>
CHEMBL485195

>  <PubChem CID>
44591604

>  <Formula>
C13H11ClN6

>  <Molecular Weight>
286.723000

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

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C13H11ClN6/c14-9-3-1-7(2-4-9)8-5-10-11(6-8)15-16-12(10)13-17-19-20-18-13/h1-4,8H,5-6H2,(H,15,16)(H,17,18,19,20)

>  <InChI Key>
LQJRFLNXYGTEQU-UHFFFAOYSA-N

