-ISIS-  08091621332D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -1.8583    0.4042    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -2.4708   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -2.7000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2583   -1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -3.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    1.1917    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1833   -3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    2.7583    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.0333   -1.9250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -4.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    1.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -0.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    3.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   -1.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083    2.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167    4.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10 22  1  0  0  0  0
 11  3  1  0  0  0  0
 12  2  1  0  0  0  0
 13  6  2  0  0  0  0
 14  1  2  0  0  0  0
 15  1  2  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 18  7  1  0  0  0  0
 19 12  2  0  0  0  0
 20  5  2  0  0  0  0
 21 16  2  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 24 21  1  0  0  0  0
 25  8  1  0  0  0  0
 26 24  1  0  0  0  0
 27 16  1  0  0  0  0
 28 27  2  0  0  0  0
 29 13  1  0  0  0  0
 30 28  1  0  0  0  0
 31 26  1  0  0  0  0
 23 10  1  0  0  0  0
 11 19  1  0  0  0  0
  9 13  1  0  0  0  0
 30 24  2  0  0  0  0
M  END
>  <ID> (BBL000897)
BBL000897

>  <Rotatable_Bonds> (BBL000897)
3

>  <logP> (BBL000897)
3.048

>  <PSA> (BBL000897)
121.36

>  <H_Donors> (BBL000897)
0

>  <H_Acceptors> (BBL000897)
4

>  <Number_of_rings> (BBL000897)
4

>  <NAME> (BBL000897)
(3,5-dimethyl-1H-pyrazol-1-yl)(3-{[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl}thiophen-2-yl)methanone

>  <Mol_Weight> (BBL000897)
460.58

>  <Mol_Formula> (BBL000897)
C21H24N4O4S2

>  <Smiles> (BBL000897)
COc1cccc(c1)N1CCN(CC1)S(=O)(=O)c1ccsc1C(=O)n1nc(cc1C)C

$$$$