
 CHEMBL447050

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2622   -1.2790   -0.0123 C   0  0  0  0  0
    2.1543    0.0237   -0.2227 C   0  0  0  0  0
    1.2480    1.2744    0.1545 C   0  0  0  0  0
   -0.0782    0.6434    0.2052 C   0  0  0  0  0
   -0.0938   -0.7151    0.1150 C   0  0  0  0  0
   -1.4439   -1.0773    0.1685 C   0  0  0  0  0
   -2.2231    0.0226    0.2817 N   0  0  0  0  0
   -1.3549    1.0630    0.3057 N   0  0  0  0  0
   -1.9443   -2.4566    0.1034 C   0  0  0  0  0
   -1.1807   -3.5618    0.0034 N   0  0  0  0  0
   -2.1415   -4.4975   -0.0134 N   0  0  0  0  0
   -3.4014   -4.0569    0.0625 N   0  0  0  0  0
   -3.2881   -2.7367    0.1393 N   0  0  0  0  0
    2.7074    0.1250   -1.6410 C   0  0  0  0  0
    1.8189    0.1583   -2.7357 C   0  0  0  0  0
    2.2850    0.2509   -4.0489 C   0  0  0  0  0
    3.6505    0.3124   -4.2998 C   0  0  0  0  0
    4.5487    0.2827   -3.2354 C   0  0  0  0  0
    4.0855    0.1910   -1.9166 C   0  0  0  0  0
    5.2864    0.1669   -0.6727 Cl  0  0  0  0  0
    1.5497   -1.7757    0.9211 H   0  0  0  0  0
    1.3517   -1.9924   -0.8365 H   0  0  0  0  0
    2.9736   -0.0225    0.5013 H   0  0  0  0  0
    1.3102    2.0870   -0.5745 H   0  0  0  0  0
    1.5272    1.6529    1.1436 H   0  0  0  0  0
   -1.7259    2.0049    0.3867 H   0  0  0  0  0
   -1.9298   -5.4896   -0.0804 H   0  0  0  0  0
    0.7426    0.1101   -2.5777 H   0  0  0  0  0
    1.5773    0.2731   -4.8744 H   0  0  0  0  0
    4.0160    0.3829   -5.3209 H   0  0  0  0  0
    5.6158    0.3312   -3.4395 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 30  1  0  0  0
 18 19  2  0  0  0
 18 31  1  0  0  0
 19 20  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL447050

>  <PubChem CID>
12002523

>  <Formula>
C13H11ClN6

>  <Molecular Weight>
286.723000

>  <IUPAC Name>
5-(2-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=CC=C4Cl

>  <Isomeric SMILES>
C1C(CC2=C1C(=NN2)C3=NNN=N3)C4=CC=CC=C4Cl

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

>  <InChI Key>
JAKPSLPISUPJQR-UHFFFAOYSA-N

