
 CHEMBL341520

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.0868    0.6118   -0.7657 C   0  0  0  0  0
    1.2560    0.6659   -0.3858 C   0  0  0  0  0
    1.5975    0.6011    0.9633 C   0  0  0  0  0
    0.6075    0.4865    1.9369 C   0  0  0  0  0
   -0.7357    0.4318    1.5584 C   0  0  0  0  0
   -1.0944    0.4866    0.2028 C   0  0  0  0  0
   -2.5503    0.4551   -0.2061 C   0  0  0  0  0
   -3.2062    1.7938   -0.2807 C   0  0  0  0  0
   -4.4926    2.1456   -0.6300 C   0  0  0  0  0
   -4.5568    3.5611   -0.5168 C   0  0  0  0  0
   -3.3686    4.0537   -0.1198 N   0  0  0  0  0
   -2.5818    2.9756    0.0122 N   0  0  0  0  0
   -5.7320    4.3945   -0.7852 C   0  0  0  0  0
   -6.8224    3.9706   -1.1492 O   0  0  0  0  0
   -5.5609    5.7267   -0.6049 O   0  0  0  0  0
    3.2519    0.6677    1.4305 Cl  0  0  0  0  0
   -0.3426    0.6661   -1.8226 H   0  0  0  0  0
    2.0284    0.7574   -1.1450 H   0  0  0  0  0
    0.8741    0.4381    2.9896 H   0  0  0  0  0
   -1.5013    0.3445    2.3276 H   0  0  0  0  0
   -3.1054   -0.1777    0.4986 H   0  0  0  0  0
   -2.6368   -0.0422   -1.1810 H   0  0  0  0  0
   -5.2940    1.4826   -0.9283 H   0  0  0  0  0
   -1.6206    3.1182    0.3091 H   0  0  0  0  0
   -6.4343    6.1025   -0.8265 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  2  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 12 24  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL341520

>  <PubChem CID>
10857469

>  <Formula>
C11H9ClN2O2

>  <Molecular Weight>
236.655000

>  <IUPAC Name>
5-[(4-chlorophenyl)methyl]-1H-pyrazole-3-carboxylic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=CC=C1CC2=CC(=NN2)C(=O)O)Cl

>  <Isomeric SMILES>
C1=CC(=CC=C1CC2=CC(=NN2)C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C11H9ClN2O2/c12-8-3-1-7(2-4-8)5-9-6-10(11(15)16)14-13-9/h1-4,6H,5H2,(H,13,14)(H,15,16)

>  <InChI Key>
YKKXGQMJMUSFFP-UHFFFAOYSA-N

