-ISIS-  08091621332D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.1542    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -0.0583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -0.5208    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4458    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    2.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    1.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -2.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -2.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
  2  3  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <ID> (BBL000001)
BBL000001

>  <Rotatable_Bonds> (BBL000001)
2

>  <logP> (BBL000001)
3.714

>  <PSA> (BBL000001)
55.12

>  <H_Donors> (BBL000001)
1

>  <H_Acceptors> (BBL000001)
2

>  <Number_of_rings> (BBL000001)
3

>  <NAME> (BBL000001)
1,3-diphenyl-1H-pyrazole-4-carboxylic acid

>  <Mol_Weight> (BBL000001)
264.28

>  <Mol_Formula> (BBL000001)
C16H12N2O2

>  <Smiles> (BBL000001)
OC(=O)c1cn(nc1c1ccccc1)c1ccccc1

>  <CAS_Number> (BBL000001)
77169-12-1

>  <Alternative_identifier> (BBL000001)
MFCD00475348

$$$$