
 CHEMBL1208921

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.9891    1.3297   -1.8911 C   0  0  0  0  0
    2.5048    1.2763   -1.7408 C   0  0  0  0  0
    2.9829    1.3516   -0.2742 C   0  0  0  0  0
    2.3919    0.2178    0.5755 C   0  0  0  0  0
    4.5312    1.3831   -0.1227 C   0  0  0  0  0
    5.1891    2.6630   -0.8029 C   0  0  0  0  0
    5.9812    2.0700   -1.8917 C   0  0  0  0  0
    6.0120    0.7134   -1.8230 C   0  0  0  0  0
    5.2671    0.1079   -0.7150 C   0  0  0  0  0
    6.7584    0.2697   -2.8514 N   0  0  0  0  0
    7.2267    1.2925   -3.6050 N   0  0  0  0  0
    6.7485    2.4195   -3.0156 C   0  0  0  0  0
    7.0186    3.7708   -3.5106 C   0  0  0  0  0
    6.5989    4.8044   -3.0029 O   0  0  0  0  0
    7.7978    3.8432   -4.6182 O   0  0  0  0  0
    0.7204    1.4220   -2.9485 H   0  0  0  0  0
    0.5685    2.1880   -1.3582 H   0  0  0  0  0
    0.5178    0.4179   -1.5124 H   0  0  0  0  0
    2.9218    2.1154   -2.3083 H   0  0  0  0  0
    2.8676    0.3606   -2.2203 H   0  0  0  0  0
    2.6056    2.2933    0.1484 H   0  0  0  0  0
    2.5951   -0.7651    0.1395 H   0  0  0  0  0
    1.3068    0.3238    0.6729 H   0  0  0  0  0
    2.8053    0.2323    1.5896 H   0  0  0  0  0
    4.7485    1.4344    0.9536 H   0  0  0  0  0
    5.8464    3.1654   -0.0849 H   0  0  0  0  0
    4.4461    3.3810   -1.1589 H   0  0  0  0  0
    4.5815   -0.6734   -1.0487 H   0  0  0  0  0
    5.9506   -0.3096    0.0314 H   0  0  0  0  0
    6.9999   -0.6802   -3.1162 H   0  0  0  0  0
    7.8619    4.8024   -4.7883 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1208921

>  <PubChem CID>
49862074

>  <Formula>
C11H16N2O2

>  <Molecular Weight>
208.261000

>  <IUPAC Name>
5-butan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(C)C1CC2=C(C1)NN=C2C(=O)O

>  <Isomeric SMILES>
CCC(C)C1CC2=C(C1)NN=C2C(=O)O

>  <InChI Std. ID>
InChI=1S/C11H16N2O2/c1-3-6(2)7-4-8-9(5-7)12-13-10(8)11(14)15/h6-7H,3-5H2,1-2H3,(H,12,13)(H,14,15)

>  <InChI Key>
ILEXWWRONKLMQR-UHFFFAOYSA-N

