
  -ISIS-  08230611132D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.9375    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -2.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    2.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458    2.1750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458   -2.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  2  0  0  0  0
  9  4  2  0  0  0  0
 10  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
  2  6  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <code> (BTB 03729)
BTB 03729

>  <MOLFORMULA> (BTB 03729)
C12 H10 F N O2

>  <MOLWEIGHT> (BTB 03729)
2.192140000000000e+002

>  <product_name> (BTB 03729)
5-fluoro-2-(2-methylprop-1-enyl)-4H-3,1-benzoxazin-4-one

>  <c_log_p> (BTB 03729)
2.978000000000000e+000

>  <h_bond_donors> (BTB 03729)
0.000000000000000e+000

>  <rotatable_bonds> (BTB 03729)
2.000000000000000e+000

>  <h_bond_acceptors> (BTB 03729)
3.000000000000000e+000

>  <Parent_smiles> (BTB 03729)
CC(=Cc1nc2cccc(F)c2c(=O)o1)C

>  <AqSol> (BTB 03729)
Good

>  <HIA> (BTB 03729)
Good

>  <BBB> (BTB 03729)
BBB+

>  <ACD_Code> (BTB 03729)
MFCD00103354

$$$$

  -ISIS-  08230611132D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.3125    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292    0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792   -3.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   -2.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    0.0958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500    0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667    2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6542   -0.0875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1125    3.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    2.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167    2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  2  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  3  0  0  0  0
  8  5  3  0  0  0  0
  9  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
 14 11  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 17 11  2  0  0  0  0
M  END
>  <code> (BTB 03737)
BTB 03737

>  <MOLFORMULA> (BTB 03737)
C13 H10 F N3 O2

>  <MOLWEIGHT> (BTB 03737)
2.592390000000000e+002

>  <product_name> (BTB 03737)
ethyl 2-cyano-3-(2-cyano-3-fluoroanilino)acrylate

>  <c_log_p> (BTB 03737)
1.581900000000000e+000

>  <h_bond_donors> (BTB 03737)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 03737)
6.000000000000000e+000

>  <h_bond_acceptors> (BTB 03737)
4.000000000000000e+000

>  <Parent_smiles> (BTB 03737)
CCOC(=O)C(=CNc1cccc(F)c1C#N)C#N

>  <AqSol> (BTB 03737)
Good

>  <HIA> (BTB 03737)
Good

>  <BBB> (BTB 03737)
BBB-

>  <ACD_Code> (BTB 03737)
MFCD00116458

$$$$

  -ISIS-  08230611132D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.6500    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042   -3.0583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625    0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    3.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -1.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3042   -0.2917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958    3.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    2.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333   -1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000    0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  9  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  3  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 16 10  2  0  0  0  0
M  END
>  <code> (BTB 03738)
BTB 03738

>  <MOLFORMULA> (BTB 03738)
C13 H11 F N2 O2

>  <MOLWEIGHT> (BTB 03738)
2.462400000000000e+002

>  <product_name> (BTB 03738)
2-[(2-acetyl-3-oxobut-1-enyl)amino]-6-fluorobenzonitrile

>  <c_log_p> (BTB 03738)
2.613000000000000e-001

>  <h_bond_donors> (BTB 03738)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 03738)
5.000000000000000e+000

>  <h_bond_acceptors> (BTB 03738)
3.000000000000000e+000

>  <Parent_smiles> (BTB 03738)
CC(=O)C(=CNc1cccc(F)c1C#N)C(=O)C

>  <AqSol> (BTB 03738)
Good

>  <HIA> (BTB 03738)
Good

>  <BBB> (BTB 03738)
BBB-

>  <ACD_Code> (BTB 03738)
MFCD00116459

$$$$

  -ISIS-  08230611132D

 34 37  0  0  0  0  0  0  0  0999 V2000
   -2.2000    2.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    3.4625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -2.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958   -2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5917    2.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -1.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292    5.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -1.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -4.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -4.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    1.3917    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    5.8667    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -4.8667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9583   -5.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -5.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542   -1.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    5.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958    3.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500   -2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  7  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  2  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
 15  3  2  0  0  0  0
 16  5  2  0  0  0  0
 17  7  1  0  0  0  0
 18 12  1  0  0  0  0
 19 28  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23  8  1  0  0  0  0
 24 19  1  0  0  0  0
 25 18  1  0  0  0  0
 26 18  2  0  0  0  0
 27 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 11  1  0  0  0  0
 30 23  2  0  0  0  0
 31 33  2  0  0  0  0
 32 13  2  0  0  0  0
 33 14  1  0  0  0  0
 34 30  1  0  0  0  0
 10 11  1  0  0  0  0
 31 32  1  0  0  0  0
 34 17  2  0  0  0  0
 19 27  1  0  0  0  0
M  END
>  <code> (BTB 03742)
BTB 03742

>  <MOLFORMULA> (BTB 03742)
C24 H15 Cl2 F2 N3 O3

>  <MOLWEIGHT> (BTB 03742)
5.023020000000000e+002

>  <product_name> (BTB 03742)
N4-{3-fluoro-2-[(4-fluoroanilino)carbonyl]phenyl}-3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamide

>  <c_log_p> (BTB 03742)
5.488000000000000e+000

>  <h_bond_donors> (BTB 03742)
2.000000000000000e+000

>  <rotatable_bonds> (BTB 03742)
5.000000000000000e+000

>  <h_bond_acceptors> (BTB 03742)
4.000000000000000e+000

>  <Parent_smiles> (BTB 03742)
Cc1onc(c1C(=O)Nc2cccc(F)c2C(=O)Nc3ccc(F)cc3)c4c(Cl)cccc4Cl

>  <AqSol> (BTB 03742)
Poor

>  <HIA> (BTB 03742)
Good

>  <BBB> (BTB 03742)
BBB-

>  <ACD_Code> (BTB 03742)
MFCD00663115

$$$$

  -ISIS-  08230611132D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.0208    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -1.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    1.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417   -0.3750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6375   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    3.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792   -1.4292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    0.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.0917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6833    3.4583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9875    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  9  1  0  0  0  0
  8  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10  8  2  0  0  0  0
 11  1  2  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 18  8  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 18  2  0  0  0  0
 22 12  2  0  0  0  0
  2  6  1  0  0  0  0
 20 17  2  0  0  0  0
 19  9  2  0  0  0  0
M  END
>  <code> (BTB 03734)
BTB 03734

>  <MOLFORMULA> (BTB 03734)
C15 H7 F4 N O2

>  <MOLWEIGHT> (BTB 03734)
3.092170000000000e+002

>  <product_name> (BTB 03734)
5-fluoro-2-[3-(trifluoromethyl)phenyl]-4H-3,1-benzoxazin-4-one

>  <c_log_p> (BTB 03734)
4.516600000000000e+000

>  <h_bond_donors> (BTB 03734)
0.000000000000000e+000

>  <rotatable_bonds> (BTB 03734)
1.000000000000000e+000

>  <h_bond_acceptors> (BTB 03734)
3.000000000000000e+000

>  <Parent_smiles> (BTB 03734)
Fc1cccc2nc(oc(=O)c12)c3cccc(c3)C(F)(F)F

>  <AqSol> (BTB 03734)
Good

>  <HIA> (BTB 03734)
Good

>  <BBB> (BTB 03734)
BBB+

>  <ACD_Code> (BTB 03734)
MFCD00103359

$$$$

  -ISIS-  08230611132D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.7583   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    0.2833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583   -0.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583   -1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583    1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625   -1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292    1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6 14  1  0  0  0  0
  7  2  2  0  0  0  0
  8  1  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  2  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <code> (RJC 00463)
RJC 00463

>  <MOLFORMULA> (RJC 00463)
C12 H10 O2 S2

>  <MOLWEIGHT> (RJC 00463)
2.503410000000000e+002

>  <product_name> (RJC 00463)
1,4-di(2-thienyl)butane-1,4-dione

>  <c_log_p> (RJC 00463)
1.253400000000000e+000

>  <h_bond_donors> (RJC 00463)
0.000000000000000e+000

>  <rotatable_bonds> (RJC 00463)
5.000000000000000e+000

>  <h_bond_acceptors> (RJC 00463)
2.000000000000000e+000

>  <Parent_smiles> (RJC 00463)
O=C(CCC(=O)c1cccs1)c2cccs2

>  <AqSol> (RJC 00463)
Good

>  <HIA> (RJC 00463)
Good

>  <BBB> (RJC 00463)
BBB+

>  <ACD_Code> (RJC 00463)
MFCD00208362

$$$$

  -ISIS-  08230611132D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.6625    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333    1.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    0.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    2.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6583   -0.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667   -2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292   -1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9917    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542    2.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
 10 12  2  0  0  0  0
 11  5  2  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 16  6  2  0  0  0  0
M  END
>  <code> (BTB 01994)
BTB 01994

>  <MOLFORMULA> (BTB 01994)
C16 H19 N O6

>  <MOLWEIGHT> (BTB 01994)
3.213270000000000e+002

>  <product_name> (BTB 01994)
diethyl 2-{[3-(methoxycarbonyl)anilino]methylidene}malonate

>  <c_log_p> (BTB 01994)
1.515101000000000e+000

>  <h_bond_donors> (BTB 01994)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 01994)
1.100000000000000e+001

>  <h_bond_acceptors> (BTB 01994)
6.000000000000000e+000

>  <Parent_smiles> (BTB 01994)
CCOC(=O)C(=CNc1cccc(c1)C(=O)OC)C(=O)OCC

>  <AqSol> (BTB 01994)
Good

>  <HIA> (BTB 01994)
Good

>  <BBB> (BTB 01994)
BBB+/-

>  <ACD_Code> (BTB 01994)
MFCD00111156

$$$$

  -ISIS-  08230611132D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.3208    2.6500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8792   -2.4917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.4417    0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6500   -1.4958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2083    3.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542    0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    1.3208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458    1.8667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125    3.9083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    3.6542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -3.2542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -3.9042    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333   -1.9792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3 11  2  0  0  0  0
  4  1  1  0  0  0  0
  5 10  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  3  0  0  0  0
  9  7  3  0  0  0  0
 10  4  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  4  1  0  0  0  0
 15 13  1  0  0  0  0
 16  1  1  0  0  0  0
 17  1  1  0  0  0  0
 18  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  2  1  0  0  0  0
 21  2  1  0  0  0  0
 15  5  2  0  0  0  0
M  END
>  <code> (BTB 02000)
BTB 02000

>  <MOLFORMULA> (BTB 02000)
C12 H5 F6 N3

>  <MOLWEIGHT> (BTB 02000)
3.051810000000000e+002

>  <product_name> (BTB 02000)
2-{[3,5-di(trifluoromethyl)anilino]methylidene}malononitrile

>  <c_log_p> (BTB 02000)
3.135400000000000e+000

>  <h_bond_donors> (BTB 02000)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 02000)
3.000000000000000e+000

>  <h_bond_acceptors> (BTB 02000)
2.000000000000000e+000

>  <Parent_smiles> (BTB 02000)
FC(F)(F)c1cc(NC=C(C#N)C#N)cc(c1)C(F)(F)F

>  <AqSol> (BTB 02000)
Good

>  <HIA> (BTB 02000)
Good

>  <BBB> (BTB 02000)
BBB+

>  <ACD_Code> (BTB 02000)
MFCD00115864

$$$$

  -ISIS-  08230611132D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.1750   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2750    0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6500    0.7417    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2583   -2.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    0.1708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0625   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9583   -0.0542    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.6917    2.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    1.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875   -1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917    1.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9583    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  8  1  0  0  0  0
  7  1  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 16  3  2  0  0  0  0
 17  9  2  0  0  0  0
 18 11  1  0  0  0  0
 19 14  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 11 10  2  0  0  0  0
 20 19  1  0  0  0  0
 12  2  2  0  0  0  0
M  CHG  2   3   1  15  -1
M  END
>  <code> (BTB 05522)
BTB 05522

>  <MOLFORMULA> (BTB 05522)
C14 H11 N3 O5 S

>  <MOLWEIGHT> (BTB 05522)
3.333230000000000e+002

>  <product_name> (BTB 05522)
N2-(6-ethoxy-1,3-benzothiazol-2-yl)-5-nitro-2-furamide

>  <c_log_p> (BTB 05522)
2.044500000000000e+000

>  <h_bond_donors> (BTB 05522)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 05522)
4.000000000000000e+000

>  <h_bond_acceptors> (BTB 05522)
6.000000000000000e+000

>  <Parent_smiles> (BTB 05522)
CCOc1ccc2nc(NC(=O)c3ccc(o3)N(=O)=O)sc2c1

>  <AqSol> (BTB 05522)
Good

>  <HIA> (BTB 05522)
Good

>  <BBB> (BTB 05522)
BBB-

>  <ACD_Code> (BTB 05522)
MFCD00117115

$$$$

  -ISIS-  08230611132D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.0542   -0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9083    0.3375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2250   -1.7917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -1.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    0.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250    0.6125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1333   -0.6083    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.1208    1.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    1.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208   -1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792    1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7625    1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1333   -0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 15  3  2  0  0  0  0
 16  9  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  2  0  0  0  0
 13 12  2  0  0  0  0
 19 20  1  0  0  0  0
 10  2  2  0  0  0  0
M  CHG  2   3   1  14  -1
M  END
>  <code> (BTB 05525)
BTB 05525

>  <MOLFORMULA> (BTB 05525)
C12 H7 N3 O4 S

>  <MOLWEIGHT> (BTB 05525)
2.892700000000000e+002

>  <product_name> (BTB 05525)
N2-(1,3-benzothiazol-2-yl)-5-nitro-2-furamide

>  <c_log_p> (BTB 05525)
1.954700000000000e+000

>  <h_bond_donors> (BTB 05525)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 05525)
2.000000000000000e+000

>  <h_bond_acceptors> (BTB 05525)
5.000000000000000e+000

>  <Parent_smiles> (BTB 05525)
O=C(Nc1nc2ccccc2s1)c3ccc(o3)N(=O)=O

>  <AqSol> (BTB 05525)
Good

>  <HIA> (BTB 05525)
Good

>  <BBB> (BTB 05525)
BBB-

>  <ACD_Code> (BTB 05525)
MFCD00117118

$$$$

  -ISIS-  08230611132D

 37 40  0  0  0  0  0  0  0  0999 V2000
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   -7.5375   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3208   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8458   -2.7042    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4583    0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792   -1.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5375    2.3500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6792   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7000   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 10  1  0  0  0  0
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  9  2  2  0  0  0  0
 10 18  1  0  0  0  0
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 12 24  2  0  0  0  0
 13 11  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 17  4  1  0  0  0  0
 18 31  1  0  0  0  0
 19  4  2  0  0  0  0
 20 13  1  0  0  0  0
 21  3  2  0  0  0  0
 22 10  2  0  0  0  0
 23  8  2  0  0  0  0
 24 22  1  0  0  0  0
 25  7  1  0  0  0  0
 26  7  1  0  0  0  0
 27  7  1  0  0  0  0
 28 20  1  0  0  0  0
 29 20  2  0  0  0  0
 30 13  1  0  0  0  0
 31 33  2  0  0  0  0
 32 28  2  0  0  0  0
 33 29  1  0  0  0  0
 34 14  1  0  0  0  0
 35 15  1  0  0  0  0
 36 34  2  0  0  0  0
 37 35  2  0  0  0  0
 15 14  2  0  0  0  0
 37 36  1  0  0  0  0
 32 31  1  0  0  0  0
 12  9  1  0  0  0  0
M  CHG  2   4   1  17  -1
M  END
>  <code> (BTB 05536)
BTB 05536

>  <MOLFORMULA> (BTB 05536)
C24 H14 F3 N3 O7

>  <MOLWEIGHT> (BTB 05536)
5.133829999999999e+002

>  <product_name> (BTB 05536)
O1-[(2-oxo-2H-chromen-3-yl)carbonyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzene-1-carbohydroximamide

>  <c_log_p> (BTB 05536)
5.254601000000000e+000

>  <h_bond_donors> (BTB 05536)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 05536)
7.000000000000000e+000

>  <h_bond_acceptors> (BTB 05536)
8.000000000000000e+000

>  <Parent_smiles> (BTB 05536)
NC(=NOC(=O)c1cc2ccccc2oc1=O)c3ccc(Oc4ccc(cc4N(=O)=O)C(F)(F)F)cc3

>  <AqSol> (BTB 05536)
Poor

>  <HIA> (BTB 05536)
Good

>  <BBB> (BTB 05536)
BBB+/-

>  <ACD_Code> (BTB 05536)
MFCD00117124

$$$$

  -ISIS-  08230611132D

 33 36  0  0  0  0  0  0  0  0999 V2000
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  3  2  1  0  0  0  0
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  6  8  1  0  0  0  0
  7  2  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  1  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  4  2  0  0  0  0
 15  9  1  0  0  0  0
 16  6  2  0  0  0  0
 17 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 15  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25  9  2  0  0  0  0
 26 11  1  0  0  0  0
 27 12  2  0  0  0  0
 28 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30 26  2  0  0  0  0
 31 28  2  0  0  0  0
 32 29  2  0  0  0  0
 33 30  1  0  0  0  0
 13  7  1  0  0  0  0
 31 19  1  0  0  0  0
 33 20  2  0  0  0  0
 32 21  1  0  0  0  0
M  END
>  <code> (KM 09944)
KM 09944

>  <MOLFORMULA> (KM 09944)
C25 H15 Cl3 N2 O3

>  <MOLWEIGHT> (KM 09944)
4.977630000000000e+002

>  <product_name> (KM 09944)
2-[1-(3-chlorobenzoyl)-1H-imidazol-2-yl]-1-(3-chlorophenyl)vinyl 3-chlorobenzoate

>  <c_log_p> (KM 09944)
7.081700000000001e+000

>  <h_bond_donors> (KM 09944)
0.000000000000000e+000

>  <rotatable_bonds> (KM 09944)
7.000000000000000e+000

>  <h_bond_acceptors> (KM 09944)
4.000000000000000e+000

>  <Parent_smiles> (KM 09944)
Clc1cccc(c1)C(=O)OC(=Cc2nccn2C(=O)c3cccc(Cl)c3)c4cccc(Cl)c4

>  <AqSol> (KM 09944)
Poor

>  <HIA> (KM 09944)
Good

>  <BBB> (KM 09944)
BBB+

>  <ACD_Code> (KM 09944)
MFCD00662235

$$$$

  -ISIS-  08230611132D

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  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  2  2  0  0  0  0
 11  3  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
  4  2  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <code> (BTB 03756)
BTB 03756

>  <MOLFORMULA> (BTB 03756)
C12 H9 F2 N O3

>  <MOLWEIGHT> (BTB 03756)
2.532031000000000e+002

>  <product_name> (BTB 03756)
ethyl 6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

>  <c_log_p> (BTB 03756)
1.166200000000000e+000

>  <h_bond_donors> (BTB 03756)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 03756)
3.000000000000000e+000

>  <h_bond_acceptors> (BTB 03756)
3.000000000000000e+000

>  <Parent_smiles> (BTB 03756)
CCOC(=O)c1c[nH]c2c(F)cc(F)cc2c1=O

>  <AqSol> (BTB 03756)
Good

>  <HIA> (BTB 03756)
Good

>  <BBB> (BTB 03756)
BBB-

>  <ACD_Code> (BTB 03756)
MFCD00205995

$$$$

  -ISIS-  08230611132D

 31 33  0  0  0  0  0  0  0  0999 V2000
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  2  5  1  0  0  0  0
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 31 11  1  0  0  0  0
 30 29  1  0  0  0  0
 23 20  1  0  0  0  0
 22 18  2  0  0  0  0
M  END
>  <code> (RH 00414)
RH 00414

>  <MOLFORMULA> (RH 00414)
C20 H11 Cl4 F N2 O4

>  <MOLWEIGHT> (RH 00414)
5.041270000000001e+002

>  <product_name> (RH 00414)
2-{[(3,5-dichloroanilino)carbonyl]oxy}-3-fluorophenyl N-(3,5-dichlorophenyl)carbamate

>  <c_log_p> (RH 00414)
6.569901000000000e+000

>  <h_bond_donors> (RH 00414)
2.000000000000000e+000

>  <rotatable_bonds> (RH 00414)
6.000000000000000e+000

>  <h_bond_acceptors> (RH 00414)
4.000000000000000e+000

>  <Parent_smiles> (RH 00414)
Fc1cccc(OC(=O)Nc2cc(Cl)cc(Cl)c2)c1OC(=O)Nc3cc(Cl)cc(Cl)c3

>  <AqSol> (RH 00414)
Poor

>  <HIA> (RH 00414)
Good

>  <BBB> (RH 00414)
BBB+

>  <ACD_Code> (RH 00414)
MFCD00277851

$$$$

  -ISIS-  08230611132D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.6542    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -2.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792    2.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    2.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417    2.3125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.3083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  7  1  0  0  0  0
  5  1  2  0  0  0  0
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  2  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
  3  4  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <code> (BTB 03757)
BTB 03757

>  <MOLFORMULA> (BTB 03757)
C12 H9 Cl2 N O3

>  <MOLWEIGHT> (BTB 03757)
2.861130000000000e+002

>  <product_name> (BTB 03757)
ethyl 5,7-dichloro-4-oxo-1,4-dihydroquinoline-3-carboxylate,80<90%

>  <c_log_p> (BTB 03757)
1.923200000000000e+000

>  <h_bond_donors> (BTB 03757)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 03757)
3.000000000000000e+000

>  <h_bond_acceptors> (BTB 03757)
3.000000000000000e+000

>  <Parent_smiles> (BTB 03757)
CCOC(=O)c1c[nH]c2cc(Cl)cc(Cl)c2c1=O

>  <AqSol> (BTB 03757)
Good

>  <HIA> (BTB 03757)
Good

>  <BBB> (BTB 03757)
BBB+/-

>  <ACD_Code> (BTB 03757)
MFCD00205996

$$$$

  -ISIS-  08230611132D

 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.6250   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958   -2.9458    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.9583   -2.9250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6542    1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -2.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4083   -2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500    2.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4083    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958   -4.4333    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -8.2500   -2.1792    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4833   -2.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9667   -4.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -4.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    1.4750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.6292    2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    2.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8125    1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1042    2.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8250    4.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9  5  1  0  0  0  0
 10 12  1  0  0  0  0
 11  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  3  2  0  0  0  0
 14  9  1  0  0  0  0
 15 24  2  0  0  0  0
 16  4  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  7  2  0  0  0  0
 20  8  2  0  0  0  0
 21  6  2  0  0  0  0
 22 14  1  0  0  0  0
 23  9  2  0  0  0  0
 24 16  1  0  0  0  0
 25 22  1  0  0  0  0
 27 22  1  0  0  0  0
 28 25  2  0  0  0  0
 29 25  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  2  0  0  0  0
 10 11  2  0  0  0  0
  6  3  1  0  0  0  0
 15 13  1  0  0  0  0
 32 31  1  0  0  0  0
M  CHG  4   7   1   8   1  17  -1  18  -1
M  END
>  <code> (RJC 00482)
RJC 00482

>  <MOLFORMULA> (RJC 00482)
C22 H15 N3 O6 . H2 O

>  <MOLWEIGHT> (RJC 00482)
4.353899999999999e+002

>  <product_name> (RJC 00482)
N4-(1-phenylethyl)-2,7-dinitro-9-oxo-9H-fluorene-4-carboxamide hydrate

>  <c_log_p> (RJC 00482)
4.082800000000000e+000

>  <h_bond_donors> (RJC 00482)
1.000000000000000e+000

>  <rotatable_bonds> (RJC 00482)
3.000000000000000e+000

>  <h_bond_acceptors> (RJC 00482)
6.000000000000000e+000

>  <Parent_smiles> (RJC 00482)
CC(NC(=O)c1cc(cc2C(=O)c3cc(ccc3-c21)N(=O)=O)N(=O)=O)c4ccccc4

>  <AqSol> (RJC 00482)
Poor

>  <HIA> (RJC 00482)
Good

>  <BBB> (RJC 00482)
BBB-

>  <ACD_Code> (RJC 00482)
MFCD00831812

$$$$

  -ISIS-  08230611132D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.7583    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083    1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -2.3667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.7500    2.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5792    3.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4708    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.5792   -0.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -3.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9167    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125    2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -0.0667    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  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  1  0  0  0  0
 22 13  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
>  <code> (RH 00413)
RH 00413

>  <MOLFORMULA> (RH 00413)
C19 H29 N O2

>  <MOLWEIGHT> (RH 00413)
3.034430000000000e+002

>  <product_name> (RH 00413)
1-[3,5-di(tert-butyl)-2-hydroxyphenyl]-3-(dimethylamino)prop-2-en-1-one

>  <c_log_p> (RH 00413)
4.700301000000001e+000

>  <h_bond_donors> (RH 00413)
1.000000000000000e+000

>  <rotatable_bonds> (RH 00413)
6.000000000000000e+000

>  <h_bond_acceptors> (RH 00413)
2.000000000000000e+000

>  <Parent_smiles> (RH 00413)
CN(C)C=CC(=O)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C

>  <AqSol> (RH 00413)
Good

>  <HIA> (RH 00413)
Good

>  <BBB> (RH 00413)
BBB+

>  <ACD_Code> (RH 00413)
MFCD00277852

$$$$

  -ISIS-  08230611132D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.0042    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    0.7708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667    1.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -0.7792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    1.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.7583    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.3292    3.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -3.0750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.3292    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3208   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3292    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  2  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  2  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12  1  1  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
  5  4  2  0  0  0  0
M  END
>  <code> (BTB 03759)
BTB 03759

>  <MOLFORMULA> (BTB 03759)
C13 H18 Br N3 O2 S

>  <MOLWEIGHT> (BTB 03759)
3.602740000000000e+002

>  <product_name> (BTB 03759)
N1-(tert-butyl)-2-(5-bromo-2-hydroxy-3-methoxybenzylidene)hydrazine-1-carbothioamide

>  <c_log_p> (BTB 03759)
0.000000000000000e+000

>  <h_bond_donors> (BTB 03759)
3.000000000000000e+000

>  <rotatable_bonds> (BTB 03759)
7.000000000000000e+000

>  <h_bond_acceptors> (BTB 03759)
4.000000000000000e+000

>  <Parent_smiles> (BTB 03759)
COc1cc(Br)cc(C=NNC(=S)NC(C)(C)C)c1O

>  <AqSol> (BTB 03759)
Good

>  <HIA> (BTB 03759)
Good

>  <BBB> (BTB 03759)
BBB+

>  <ACD_Code> (BTB 03759)
MFCD00277351

$$$$

  -ISIS-  08230611132D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -7.9250   -0.7375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.2583   -0.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5833    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    1.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7583    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7583    1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250   -0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1375   -1.4417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4292   -0.1708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1792   -2.3333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -0.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5833    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2583    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958   -0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958    2.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 22  1  0  0  0  0
 10  1  1  0  0  0  0
 11  1  1  0  0  0  0
 12  1  1  0  0  0  0
 13  3  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 16  4  2  0  0  0  0
 17  9  2  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 22 23  1  0  0  0  0
 23 13  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
  5  3  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <code> (AW 00562)
AW 00562

>  <MOLFORMULA> (AW 00562)
C16 H17 F3 N4 O2

>  <MOLWEIGHT> (AW 00562)
3.543300000000000e+002

>  <product_name> (AW 00562)
N1-[(3,4-dimethoxyphenyl)methylene]-N2-[4-(trifluoromethyl)-2-pyrimidinyl]-1,2-ethanediamine

>  <c_log_p> (AW 00562)
2.763100000000001e+000

>  <h_bond_donors> (AW 00562)
1.000000000000000e+000

>  <rotatable_bonds> (AW 00562)
8.000000000000000e+000

>  <h_bond_acceptors> (AW 00562)
5.000000000000000e+000

>  <Parent_smiles> (AW 00562)
COc1ccc(C=NCCNc2nccc(n2)C(F)(F)F)cc1OC

>  <AqSol> (AW 00562)
Good

>  <HIA> (AW 00562)
Good

>  <BBB> (AW 00562)
BBB+

>  <ACD_Code> (AW 00562)
MFCD01311904

$$$$

  -ISIS-  08230611132D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.6583    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -0.3792    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.6792   -0.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375   -2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -1.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0000   -0.3792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 17 14  2  0  0  0  0
 18 17  1  0  0  0  0
 12 11  1  0  0  0  0
 18  9  2  0  0  0  0
M  END
>  <code> (AW 00587)
AW 00587

>  <MOLFORMULA> (AW 00587)
C13 H17 Cl N2 O2

>  <MOLWEIGHT> (AW 00587)
2.687420000000000e+002

>  <product_name> (AW 00587)
N1-(3-chloro-2-methylphenyl)-4-hydroxy-1-piperidinecarboxamide

>  <c_log_p> (AW 00587)
1.656400000000000e+000

>  <h_bond_donors> (AW 00587)
2.000000000000000e+000

>  <rotatable_bonds> (AW 00587)
1.000000000000000e+000

>  <h_bond_acceptors> (AW 00587)
2.000000000000000e+000

>  <Parent_smiles> (AW 00587)
Cc1c(Cl)cccc1NC(=O)N2CCC(O)CC2

>  <AqSol> (AW 00587)
Good

>  <HIA> (AW 00587)
Good

>  <BBB> (AW 00587)
BBB+/-

>  <ACD_Code> (AW 00587)
MFCD01311914

$$$$

  -ISIS-  08230611132D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.4250    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -0.3833    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.2458   -0.3833    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0875   -0.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250    1.9208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7583    0.1917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4583   -1.0917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -1.9708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4250   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917   -2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4250   -1.9250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -6.7583   -2.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  5  1  0  0  0  0
  4  1  1  0  0  0  0
  5 10  1  0  0  0  0
  6  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  3  1  0  0  0  0
 12  3  1  0  0  0  0
 13  3  1  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
 16 15  1  0  0  0  0
 18  5  2  0  0  0  0
M  END
>  <code> (AW 00588)
AW 00588

>  <MOLFORMULA> (AW 00588)
C13 H15 F3 N2 O S

>  <MOLWEIGHT> (AW 00588)
3.043350000000000e+002

>  <product_name> (AW 00588)
N1-[3-(trifluoromethyl)phenyl]-4-hydroxy-1-piperidinecarbothioamide

>  <c_log_p> (AW 00588)
3.069700000000000e+000

>  <h_bond_donors> (AW 00588)
2.000000000000000e+000

>  <rotatable_bonds> (AW 00588)
3.000000000000000e+000

>  <h_bond_acceptors> (AW 00588)
2.000000000000000e+000

>  <Parent_smiles> (AW 00588)
OC1CCN(CC1)C(=S)Nc2cccc(c2)C(F)(F)F

>  <AqSol> (AW 00588)
Good

>  <HIA> (AW 00588)
Good

>  <BBB> (AW 00588)
BBB+/-

>  <ACD_Code> (AW 00588)
MFCD01311915

$$$$

  -ISIS-  08230611132D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.5750   -0.3750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0917    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417    0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    0.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7417   -1.9292    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.2417   -0.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167   -0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667    0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8292   -1.9583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0750    0.1958    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875   -1.0750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7417   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125   -2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0750   -2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 14  1  1  0  0  0  0
 15  1  1  0  0  0  0
 16  1  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19  5  1  0  0  0  0
 20  3  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 22 11  2  0  0  0  0
  5 18  1  0  0  0  0
M  END
>  <code> (KM 09913)
KM 09913

>  <MOLFORMULA> (KM 09913)
C14 H16 F3 N3 O2

>  <MOLWEIGHT> (KM 09913)
3.152930000000000e+002

>  <product_name> (KM 09913)
1-methyl-4-[({[3-(trifluoromethyl)anilino]carbonyl}oxy)imino]piperidine

>  <c_log_p> (KM 09913)
3.298800000000000e+000

>  <h_bond_donors> (KM 09913)
1.000000000000000e+000

>  <rotatable_bonds> (KM 09913)
4.000000000000000e+000

>  <h_bond_acceptors> (KM 09913)
4.000000000000000e+000

>  <Parent_smiles> (KM 09913)
CN1CCC(=NOC(=O)Nc2cccc(c2)C(F)(F)F)CC1

>  <AqSol> (KM 09913)
Good

>  <HIA> (KM 09913)
Good

>  <BBB> (KM 09913)
BBB+

>  <ACD_Code> (KM 09913)
MFCD00662220

$$$$

  -ISIS-  08230611132D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.8375   -0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2458    0.2042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    0.4333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125   -1.9958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5167   -0.6792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9583    2.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -1.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -2.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917   -1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6958    0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250   -1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958   -1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  6  1  0  0  0  0
 11  6  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15  8  1  0  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
 18 14  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
>  <code> (BTB 03854)
BTB 03854

>  <MOLFORMULA> (BTB 03854)
C14 H18 O S3

>  <MOLWEIGHT> (BTB 03854)
2.984930000000001e+002

>  <product_name> (BTB 03854)
tert-butyl {[2-(4-methylphenyl)-2-oxoethyl]thio}methanedithioate

>  <c_log_p> (BTB 03854)
4.275701000000001e+000

>  <h_bond_donors> (BTB 03854)
0.000000000000000e+000

>  <rotatable_bonds> (BTB 03854)
6.000000000000000e+000

>  <h_bond_acceptors> (BTB 03854)
2.000000000000000e+000

>  <Parent_smiles> (BTB 03854)
Cc1ccc(cc1)C(=O)CSC(=S)SC(C)(C)C

>  <AqSol> (BTB 03854)
Good

>  <HIA> (BTB 03854)
Good

>  <BBB> (BTB 03854)
BBB+

>  <ACD_Code> (BTB 03854)
MFCD00116470

$$$$

  -ISIS-  08230611132D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.1875   -1.9167    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3792   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667   -1.9250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -1.2333    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.7583   -1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    0.1375    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3875    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -2.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -2.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917   -1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9417   -1.9417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7500    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500    2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6 13  1  0  0  0  0
  7  2  2  0  0  0  0
  8  7  1  0  0  0  0
  9  1  2  0  0  0  0
 10  1  2  0  0  0  0
 11  4  1  0  0  0  0
 12  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 16  5  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 20  1  0  0  0  0
  8  5  2  0  0  0  0
  6 14  1  0  0  0  0
 21 19  2  0  0  0  0
M  END
>  <code> (KM 09900)
KM 09900

>  <MOLFORMULA> (KM 09900)
C14 H15 Cl N2 O2 S2

>  <MOLWEIGHT> (KM 09900)
3.428700000000000e+002

>  <product_name> (KM 09900)
1-[(5-chloro-2-thienyl)sulfonyl]-4-phenylpiperazine

>  <c_log_p> (KM 09900)
2.145300000000000e+000

>  <h_bond_donors> (KM 09900)
0.000000000000000e+000

>  <rotatable_bonds> (KM 09900)
3.000000000000000e+000

>  <h_bond_acceptors> (KM 09900)
2.000000000000000e+000

>  <Parent_smiles> (KM 09900)
Clc1ccc(s1)S(=O)(=O)N2CCN(CC2)c3ccccc3

>  <AqSol> (KM 09900)
Good

>  <HIA> (KM 09900)
Good

>  <BBB> (KM 09900)
BBB+

>  <ACD_Code> (KM 09900)
MFCD00662208

$$$$

  -ISIS-  08230611132D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.8917   -3.1792    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -3.1625   -2.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -3.1917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -2.4292    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.7042   -2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7125   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750   -4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333   -0.1750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6458   -3.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -0.9333    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9000   -2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9583   -3.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3667    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -2.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042   -3.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167    3.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9583   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  2  0  0  0  0
  9  1  2  0  0  0  0
 10 13  1  0  0  0  0
 11  4  1  0  0  0  0
 12  4  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18  5  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21 16  2  0  0  0  0
 22 16  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 24  1  0  0  0  0
 28 26  1  0  0  0  0
  7  5  2  0  0  0  0
 15 13  1  0  0  0  0
 27 23  2  0  0  0  0
 28 25  2  0  0  0  0
M  END
>  <code> (KM 09901)
KM 09901

>  <MOLFORMULA> (KM 09901)
C22 H22 Cl N O2 S2

>  <MOLWEIGHT> (KM 09901)
4.320060000000000e+002

>  <product_name> (KM 09901)
4-benzhydryl-1-[(5-chloro-2-thienyl)sulfonyl]piperidine

>  <c_log_p> (KM 09901)
4.875900000000000e+000

>  <h_bond_donors> (KM 09901)
0.000000000000000e+000

>  <rotatable_bonds> (KM 09901)
5.000000000000000e+000

>  <h_bond_acceptors> (KM 09901)
2.000000000000000e+000

>  <Parent_smiles> (KM 09901)
Clc1ccc(s1)S(=O)(=O)N2CCC(CC2)C(c3ccccc3)c4ccccc4

>  <AqSol> (KM 09901)
Poor

>  <HIA> (KM 09901)
Good

>  <BBB> (KM 09901)
BBB+

>  <ACD_Code> (KM 09901)
MFCD00662209

$$$$

  -ISIS-  08230611132D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.7542   -1.9625    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -0.5792   -1.2583    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.9500   -1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    0.1458    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.1333   -1.9750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -2.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -2.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292   -1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375    0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    2.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167    2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4 11  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14  4  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 13 15  2  0  0  0  0
 12  4  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
>  <code> (KM 09902)
KM 09902

>  <MOLFORMULA> (KM 09902)
C14 H16 N2 O2 S2

>  <MOLWEIGHT> (KM 09902)
3.084240000000000e+002

>  <product_name> (KM 09902)
1-phenyl-4-(2-thienylsulfonyl)piperazine

>  <c_log_p> (KM 09902)
2.012500000000000e+000

>  <h_bond_donors> (KM 09902)
0.000000000000000e+000

>  <rotatable_bonds> (KM 09902)
3.000000000000000e+000

>  <h_bond_acceptors> (KM 09902)
2.000000000000000e+000

>  <Parent_smiles> (KM 09902)
O=S(=O)(N1CCN(CC1)c2ccccc2)c3cccs3

>  <AqSol> (KM 09902)
Good

>  <HIA> (KM 09902)
Good

>  <BBB> (KM 09902)
BBB+

>  <ACD_Code> (KM 09902)
MFCD00662210

$$$$

  -ISIS-  08230611132D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.0208    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    2.4417    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8042   -0.3417    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.2125   -0.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4333    1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4250    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125    1.7625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8417    3.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083   -1.7333    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8125   -3.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083   -0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -1.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7 13  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  4  1  0  0  0  0
 13 15  1  0  0  0  0
 14  7  2  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
  8  5  1  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  2   3   1   9  -1
M  END
>  <code> (KM 09899)
KM 09899

>  <MOLFORMULA> (KM 09899)
C12 H16 N2 O4 S

>  <MOLWEIGHT> (KM 09899)
2.843340000000000e+002

>  <product_name> (KM 09899)
ethyl 1-(3-nitro-2-thienyl)piperidine-4-carboxylate

>  <c_log_p> (KM 09899)
1.688301000000000e+000

>  <h_bond_donors> (KM 09899)
0.000000000000000e+000

>  <rotatable_bonds> (KM 09899)
4.000000000000000e+000

>  <h_bond_acceptors> (KM 09899)
4.000000000000000e+000

>  <Parent_smiles> (KM 09899)
CCOC(=O)C1CCN(CC1)c2sccc2N(=O)=O

>  <AqSol> (KM 09899)
Good

>  <HIA> (KM 09899)
Good

>  <BBB> (KM 09899)
BBB+

>  <ACD_Code> (KM 09899)
MFCD00662207

$$$$

  -ISIS-  08230611132D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.8833   -1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833   -3.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917   -3.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -3.9875    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.3917   -1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -3.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    0.3625    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.6292   -3.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    3.2542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8875    0.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    5.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    2.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    2.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -5.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -1.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    5.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6542   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    4.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500   -1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    5.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  6  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12 15  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 18  1  0  0  0  0
 16 11  2  0  0  0  0
 17 12  2  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20  5  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23  6  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
  4  5  1  0  0  0  0
 10  7  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <code> (KM 09907)
KM 09907

>  <MOLFORMULA> (KM 09907)
C19 H26 N4 O4

>  <MOLWEIGHT> (KM 09907)
3.744380000000001e+002

>  <product_name> (KM 09907)
ethyl 4-[4-(ethoxycarbonyl)piperidino]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

>  <c_log_p> (KM 09907)
1.773000000000000e+000

>  <h_bond_donors> (KM 09907)
0.000000000000000e+000

>  <rotatable_bonds> (KM 09907)
7.000000000000000e+000

>  <h_bond_acceptors> (KM 09907)
6.000000000000000e+000

>  <Parent_smiles> (KM 09907)
CCOC(=O)C1CCN(CC1)c2c(cnc3n(C)nc(C)c23)C(=O)OCC

>  <AqSol> (KM 09907)
Good

>  <HIA> (KM 09907)
Good

>  <BBB> (KM 09907)
BBB+

>  <ACD_Code> (KM 09907)
MFCD00662214

$$$$

  -ISIS-  08230611132D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -3.0792   -1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    4.1542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.3333   -2.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875   -2.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417   -1.1583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    2.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1417   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    0.0750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0417   -3.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375   -3.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708    3.2333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    5.2750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    5.2917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5792   -4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6833   -1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -1.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208   -2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2375   -5.2917    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -2.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3958   -2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4958   -0.0875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7750   -3.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958   -2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6833   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  1  2  0  0  0  0
 11  4  2  0  0  0  0
 12  3  2  0  0  0  0
 13 22  2  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16  2  1  0  0  0  0
 17  2  1  0  0  0  0
 18  2  1  0  0  0  0
 19 12  1  0  0  0  0
 20  9  2  0  0  0  0
 21 11  1  0  0  0  0
 22 24  1  0  0  0  0
 23 12  1  0  0  0  0
 24 26  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 20  1  0  0  0  0
 28 13  1  0  0  0  0
 29 22  1  0  0  0  0
 30 28  2  0  0  0  0
 31 29  2  0  0  0  0
 14 15  2  0  0  0  0
 25 19  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <code> (BTB 01987)
BTB 01987

>  <MOLFORMULA> (BTB 01987)
C21 H17 Cl2 F3 N4 S

>  <MOLWEIGHT> (BTB 01987)
4.853590000000000e+002

>  <product_name> (BTB 01987)
N-(2,5-dichlorophenyl)-N'-[2-{[2-(2-pyridyl)ethyl]amino}-5-(trifluoromethyl)phenyl]thiourea

>  <c_log_p> (BTB 01987)
6.683500000000000e+000

>  <h_bond_donors> (BTB 01987)
3.000000000000000e+000

>  <rotatable_bonds> (BTB 01987)
8.000000000000000e+000

>  <h_bond_acceptors> (BTB 01987)
2.000000000000000e+000

>  <Parent_smiles> (BTB 01987)
FC(F)(F)c1ccc(NCCc2ccccn2)c(NC(=S)Nc3cc(Cl)ccc3Cl)c1

>  <AqSol> (BTB 01987)
Poor

>  <HIA> (BTB 01987)
Good

>  <BBB> (BTB 01987)
BBB+

>  <ACD_Code> (BTB 01987)
MFCD00115860

$$$$

  -ISIS-  08230611132D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.8750   -0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583   -1.8500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333    0.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500    1.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.9667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9667    0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542   -0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -1.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9917    1.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5042    1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9667   -0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10 12  1  0  0  0  0
 11  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  2  0  0  0  0
 16  3  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
  7  6  2  0  0  0  0
 20 19  1  0  0  0  0
 14 13  2  0  0  0  0
M  END
>  <code> (MWP 00720)
MWP 00720

>  <MOLFORMULA> (MWP 00720)
C15 H12 N2 O S2

>  <MOLWEIGHT> (MWP 00720)
3.004050000000000e+002

>  <product_name> (MWP 00720)
N1-(1,3-thiazol-2-yl)-3-(3-methylbenzo[b]thiophen-2-yl)acrylamide

>  <c_log_p> (MWP 00720)
3.342700000000000e+000

>  <h_bond_donors> (MWP 00720)
1.000000000000000e+000

>  <rotatable_bonds> (MWP 00720)
4.000000000000000e+000

>  <h_bond_acceptors> (MWP 00720)
2.000000000000000e+000

>  <Parent_smiles> (MWP 00720)
Cc1c(C=CC(=O)Nc2nccs2)sc3ccccc13

>  <AqSol> (MWP 00720)
Good

>  <HIA> (MWP 00720)
Good

>  <BBB> (MWP 00720)
BBB+

>  <ACD_Code> (MWP 00720)
MFCD00107235

$$$$

  -ISIS-  08230611132D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.1208    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -0.0292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6250    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -2.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    0.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -1.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8792    2.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8792   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1292    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1292    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7 10  3  0  0  0  0
  8  9  1  0  0  0  0
  9  6  2  0  0  0  0
 10 13  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  2  0  0  0  0
 13 16  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  2  0  0  0  0
 20  4  2  0  0  0  0
 21  5  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
  4  5  1  0  0  0  0
 22 23  2  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <code> (MWP 00737)
MWP 00737

>  <MOLFORMULA> (MWP 00737)
C19 H13 N O2 S

>  <MOLWEIGHT> (MWP 00737)
3.193830000000000e+002

>  <product_name> (MWP 00737)
4-cyanophenyl 3-(3-methylbenzo[b]thiophen-2-yl)acrylate

>  <c_log_p> (MWP 00737)
4.256700000000000e+000

>  <h_bond_donors> (MWP 00737)
0.000000000000000e+000

>  <rotatable_bonds> (MWP 00737)
5.000000000000000e+000

>  <h_bond_acceptors> (MWP 00737)
3.000000000000000e+000

>  <Parent_smiles> (MWP 00737)
Cc1c(C=CC(=O)Oc2ccc(C#N)cc2)sc3ccccc13

>  <AqSol> (MWP 00737)
Good

>  <HIA> (MWP 00737)
Good

>  <BBB> (MWP 00737)
BBB+

>  <ACD_Code> (MWP 00737)
MFCD00107326

$$$$

  -ISIS-  08230611132D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.0917    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -0.3875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917    1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    0.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -1.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8292    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8417   -2.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8292   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0750   -1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0750    1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0750    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 16  1  0  0  0  0
 13  3  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18  4  2  0  0  0  0
 19 12  1  0  0  0  0
 20  5  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
  4  5  1  0  0  0  0
 22 23  2  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <code> (MWP 00739)
MWP 00739

>  <MOLFORMULA> (MWP 00739)
C19 H16 O3 S

>  <MOLWEIGHT> (MWP 00739)
3.243980000000000e+002

>  <product_name> (MWP 00739)
4-methoxyphenyl 3-(3-methylbenzo[b]thiophen-2-yl)acrylate

>  <c_log_p> (MWP 00739)
4.139000000000000e+000

>  <h_bond_donors> (MWP 00739)
0.000000000000000e+000

>  <rotatable_bonds> (MWP 00739)
6.000000000000000e+000

>  <h_bond_acceptors> (MWP 00739)
3.000000000000000e+000

>  <Parent_smiles> (MWP 00739)
COc1ccc(OC(=O)C=Cc2sc3ccccc3c2C)cc1

>  <AqSol> (MWP 00739)
Good

>  <HIA> (MWP 00739)
Good

>  <BBB> (MWP 00739)
BBB+

>  <ACD_Code> (MWP 00739)
MFCD00107328

$$$$

  -ISIS-  08230611132D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.9333    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    0.0333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917    2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542    1.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000    2.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9500    2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9500    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542   -3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9458   -2.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
 20 19  1  0  0  0  0
  4  5  2  0  0  0  0
 16 17  1  0  0  0  0
 20 18  2  0  0  0  0
M  END
>  <code> (MWP 00742)
MWP 00742

>  <MOLFORMULA> (MWP 00742)
C17 H14 O2 S

>  <MOLWEIGHT> (MWP 00742)
2.823620000000000e+002

>  <product_name> (MWP 00742)
(3-methylbenzo[b]thiophen-2-yl)methyl benzoate

>  <c_log_p> (MWP 00742)
4.078600000000001e+000

>  <h_bond_donors> (MWP 00742)
0.000000000000000e+000

>  <rotatable_bonds> (MWP 00742)
4.000000000000000e+000

>  <h_bond_acceptors> (MWP 00742)
2.000000000000000e+000

>  <Parent_smiles> (MWP 00742)
Cc1c(COC(=O)c2ccccc2)sc3ccccc13

>  <AqSol> (MWP 00742)
Good

>  <HIA> (MWP 00742)
Good

>  <BBB> (MWP 00742)
BBB+

>  <ACD_Code> (MWP 00742)
MFCD00107345

$$$$

  -ISIS-  08230611132D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.4875   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667   -1.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833    0.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   -1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667    1.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -1.0708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417   -1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708    1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6458   -0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4500    0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -1.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708   -2.6667    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1208   -0.4917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208   -2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7708    2.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  5  2  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12 15  2  0  0  0  0
 13 11  2  0  0  0  0
 14  6  2  0  0  0  0
 15 18  1  0  0  0  0
 16  8  1  0  0  0  0
 17  4  1  0  0  0  0
 18  9  2  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 13 10  1  0  0  0  0
 12  4  1  0  0  0  0
M  END
>  <code> (NRB 00257)
NRB 00257

>  <MOLFORMULA> (NRB 00257)
C14 H13 Cl F N3 O S

>  <MOLWEIGHT> (NRB 00257)
3.257940000000000e+002

>  <product_name> (NRB 00257)
N1-(3-chloro-4-fluorophenyl)-2-[(4,6-dimethylpyrimidin-2-yl)thio]acetamide

>  <c_log_p> (NRB 00257)
3.245800000000000e+000

>  <h_bond_donors> (NRB 00257)
1.000000000000000e+000

>  <rotatable_bonds> (NRB 00257)
4.000000000000000e+000

>  <h_bond_acceptors> (NRB 00257)
3.000000000000000e+000

>  <Parent_smiles> (NRB 00257)
Cc1cc(C)nc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1

>  <AqSol> (NRB 00257)
Good

>  <HIA> (NRB 00257)
Good

>  <BBB> (NRB 00257)
BBB-

>  <ACD_Code> (NRB 00257)
MFCD00098890

$$$$

  -ISIS-  08230611132D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.6667    1.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    3.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    0.7542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.3292    0.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    3.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    3.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    3.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    3.8625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    0.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667    1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667    3.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -3.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -3.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -3.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  2  0  0  0  0
  4  9  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 20 19  2  0  0  0  0
  4  2  2  0  0  0  0
 15 14  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
>  <code> (RJC 00488)
RJC 00488

>  <MOLFORMULA> (RJC 00488)
C16 H17 N O2 . Cl H

>  <MOLWEIGHT> (RJC 00488)
2.917760000000000e+002

>  <product_name> (RJC 00488)
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethylamine hydrochloride

>  <c_log_p> (RJC 00488)
2.352300000000000e+000

>  <h_bond_donors> (RJC 00488)
1.000000000000000e+000

>  <rotatable_bonds> (RJC 00488)
3.000000000000000e+000

>  <h_bond_acceptors> (RJC 00488)
3.000000000000000e+000

>  <Parent_smiles> (RJC 00488)
NCC(c1ccccc1)c2ccc3OCCOc3c2

>  <AqSol> (RJC 00488)
Good

>  <HIA> (RJC 00488)
Good

>  <BBB> (RJC 00488)
BBB+

>  <ACD_Code> (RJC 00488)
MFCD00831818

$$$$

  -ISIS-  08230611132D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.6583   -1.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    0.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    3.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833    1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    3.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833    3.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167    3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6458    3.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3167   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833   -3.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9958   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6458    1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6458   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -3.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 15  1  0  0  0  0
 23 21  1  0  0  0  0
 24 25  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
  6  3  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
>  <code> (RJC 00489)
RJC 00489

>  <MOLFORMULA> (RJC 00489)
C25 H38 N2

>  <MOLWEIGHT> (RJC 00489)
3.665890000000001e+002

>  <product_name> (RJC 00489)
2-hexyl-5-(4-nonylphenyl)pyrimidine

>  <c_log_p> (RJC 00489)
8.179603000000000e+000

>  <h_bond_donors> (RJC 00489)
0.000000000000000e+000

>  <rotatable_bonds> (RJC 00489)
1.400000000000000e+001

>  <h_bond_acceptors> (RJC 00489)
2.000000000000000e+000

>  <Parent_smiles> (RJC 00489)
CCCCCCCCCc1ccc(cc1)c2cnc(CCCCCC)nc2

>  <AqSol> (RJC 00489)
Poor

>  <HIA> (RJC 00489)
Good

>  <BBB> (RJC 00489)
BBB+

>  <ACD_Code> (RJC 00489)
MFCD00831819

$$$$

  -ISIS-  08230611132D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -5.3333    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458    0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6625    0.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833    0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6625   -2.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6708   -2.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    0.7792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0125   -2.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    2.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -2.3083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0125    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0125   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  6 15  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9 17  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  4  1  0  0  0  0
 15 20  1  0  0  0  0
 16 14  1  0  0  0  0
 17 19  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 22  8  1  0  0  0  0
 23  7  1  0  0  0  0
 24 11  1  0  0  0  0
 25 23  1  0  0  0  0
 12 13  2  0  0  0  0
 25 10  1  0  0  0  0
  6  2  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
>  <code> (RJC 00490)
RJC 00490

>  <MOLFORMULA> (RJC 00490)
C19 H21 N O4 . Cl H

>  <MOLWEIGHT> (RJC 00490)
3.638390000000001e+002

>  <product_name> (RJC 00490)
1,3-di(2,3-dihydro-1,4-benzodioxin-6-yl)propylamine hydrochloride

>  <c_log_p> (RJC 00490)
2.292600000000000e+000

>  <h_bond_donors> (RJC 00490)
1.000000000000000e+000

>  <rotatable_bonds> (RJC 00490)
4.000000000000000e+000

>  <h_bond_acceptors> (RJC 00490)
5.000000000000000e+000

>  <Parent_smiles> (RJC 00490)
NC(CCc1ccc2OCCOc2c1)c3ccc4OCCOc4c3

>  <AqSol> (RJC 00490)
Good

>  <HIA> (RJC 00490)
Good

>  <BBB> (RJC 00490)
BBB+/-

>  <ACD_Code> (RJC 00490)
MFCD00831820

$$$$

  -ISIS-  08230611132D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.9083   -2.7042    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -6.9417    2.5833    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5750   -1.9250    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -5.6208    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -0.5250    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.9333    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667   -0.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -4.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -4.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9417    4.1167    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.6208    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2792    1.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   -2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9292   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542   -2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9292   -1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792    0.3833    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  1  1  0  0  0  0
  9  1  2  0  0  0  0
 10  1  2  0  0  0  0
 11  3  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  1  0  0  0  0
 14  2  2  0  0  0  0
 15 11  1  0  0  0  0
 16 17  2  0  0  0  0
 17  6  1  0  0  0  0
 18  8  2  0  0  0  0
 19  8  1  0  0  0  0
 20 21  1  0  0  0  0
 21  3  1  0  0  0  0
 22 25  2  0  0  0  0
 23 20  1  0  0  0  0
 24 19  2  0  0  0  0
 25 18  1  0  0  0  0
 26 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23  5  1  0  0  0  0
  4 16  1  0  0  0  0
M  CHG  2   2   1  12  -1
M  END
>  <code> (AW 00591)
AW 00591

>  <MOLFORMULA> (AW 00591)
C16 H17 Cl N4 O4 S

>  <MOLWEIGHT> (AW 00591)
3.968530000000001e+002

>  <product_name> (AW 00591)
1-[(4-chlorophenyl)sulfonyl]-4-(5-nitro-2-pyridyl)-1,4-diazepane

>  <c_log_p> (AW 00591)
2.917600000000000e+000

>  <h_bond_donors> (AW 00591)
0.000000000000000e+000

>  <rotatable_bonds> (AW 00591)
3.000000000000000e+000

>  <h_bond_acceptors> (AW 00591)
5.000000000000000e+000

>  <Parent_smiles> (AW 00591)
Clc1ccc(cc1)S(=O)(=O)N2CCCN(CC2)c3ccc(cn3)N(=O)=O

>  <AqSol> (AW 00591)
Good

>  <HIA> (AW 00591)
Good

>  <BBB> (AW 00591)
BBB+/-

>  <ACD_Code> (AW 00591)
MFCD01311918

$$$$

  -ISIS-  08230611132D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -4.6625   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250    0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542   -2.2458    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4333    0.6375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8167   -0.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9000    1.7417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.5000    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1167   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4417    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958    2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   -0.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5000   -3.2792    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.4375    1.8458    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8708   -2.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9875   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    0.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    0.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.8292    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -1.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2833    2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2458    0.2250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8042    3.2833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4375    1.9583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667    2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  2  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  2  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  3  2  0  0  0  0
 18  4  2  0  0  0  0
 19 27  1  0  0  0  0
 20 14  1  0  0  0  0
 21  8  2  0  0  0  0
 22 11  2  0  0  0  0
 23 12  2  0  0  0  0
 24  7  1  0  0  0  0
 25  7  1  0  0  0  0
 26  7  1  0  0  0  0
 27 20  1  0  0  0  0
 28 20  1  0  0  0  0
 29 20  1  0  0  0  0
 23 21  1  0  0  0  0
 10  2  2  0  0  0  0
M  CHG  4   3   1   4   1  15  -1  16  -1
M  END
>  <code> (BTB 05491)
BTB 05491

>  <MOLFORMULA> (BTB 05491)
C16 H14 F3 N3 O7

>  <MOLWEIGHT> (BTB 05491)
4.172950000000000e+002

>  <product_name> (BTB 05491)
2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl 5-nitro-2-furoate

>  <c_log_p> (BTB 05491)
3.248500000000000e+000

>  <h_bond_donors> (BTB 05491)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 05491)
6.000000000000000e+000

>  <h_bond_acceptors> (BTB 05491)
7.000000000000000e+000

>  <Parent_smiles> (BTB 05491)
CC(C)(COC(=O)c1ccc(o1)N(=O)=O)Nc2ccc(cc2N(=O)=O)C(F)(F)F

>  <AqSol> (BTB 05491)
Good

>  <HIA> (BTB 05491)
Good

>  <BBB> (BTB 05491)
BBB+

>  <ACD_Code> (BTB 05491)
MFCD00117103

$$$$

  -ISIS-  08230611132D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -5.3333    1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6625    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3250    3.0833    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.6625   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    1.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    0.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917    3.8458    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.6542    3.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250   -0.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    3.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9958    1.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    1.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9958   -1.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3250   -3.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9958    1.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6625    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3292    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3292   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9 11  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13  4  2  0  0  0  0
 14  9  2  0  0  0  0
 15  7  2  0  0  0  0
 16  3  1  0  0  0  0
 17  9  1  0  0  0  0
 18  5  1  0  0  0  0
 19  8  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 16  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 21  1  0  0  0  0
  8  6  2  0  0  0  0
M  CHG  2   4   1  12  -1
M  END
>  <code> (BTB 05492)
BTB 05492

>  <MOLFORMULA> (BTB 05492)
C15 H22 N4 O7 S

>  <MOLWEIGHT> (BTB 05492)
4.024259999999999e+002

>  <product_name> (BTB 05492)
N1-(3-methoxypropyl)-2-(3,4,5-trimethoxy-2-nitrobenzoyl)hydrazine-1-carbothioamide

>  <c_log_p> (BTB 05492)
0.000000000000000e+000

>  <h_bond_donors> (BTB 05492)
3.000000000000000e+000

>  <rotatable_bonds> (BTB 05492)
1.100000000000000e+001

>  <h_bond_acceptors> (BTB 05492)
8.000000000000000e+000

>  <Parent_smiles> (BTB 05492)
COCCCNC(=S)NNC(=O)c1cc(OC)c(OC)c(OC)c1N(=O)=O

>  <AqSol> (BTB 05492)
Good

>  <HIA> (BTB 05492)
Good

>  <BBB> (BTB 05492)
BBB-

>  <ACD_Code> (BTB 05492)
MFCD00275923

$$$$

  -ISIS-  08230611132D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.5833   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2875    2.6250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2375   -1.9000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.9583    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333   -1.9292    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.9292   -0.4958    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.2625    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -0.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2875    4.1542    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9583    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6292    1.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292   -0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958   -1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875   -2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  4 10  2  0  0  0  0
  5  1  1  0  0  0  0
  6 14  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  2  0  0  0  0
 12  1  2  0  0  0  0
 13  3  1  0  0  0  0
 14 13  1  0  0  0  0
 15 16  2  0  0  0  0
 16  7  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19  3  1  0  0  0  0
 20 18  1  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 17 24  1  0  0  0  0
 20  6  1  0  0  0  0
  4 15  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
>  <code> (AW 00597)
AW 00597

>  <MOLFORMULA> (AW 00597)
C15 H21 N5 O4

>  <MOLWEIGHT> (AW 00597)
3.353620000000000e+002

>  <product_name> (AW 00597)
morpholino[4-(5-nitro-2-pyridyl)-1,4-diazepan-1-yl]methanone

>  <c_log_p> (AW 00597)
6.798010000000000e-001

>  <h_bond_donors> (AW 00597)
0.000000000000000e+000

>  <rotatable_bonds> (AW 00597)
1.000000000000000e+000

>  <h_bond_acceptors> (AW 00597)
5.000000000000000e+000

>  <Parent_smiles> (AW 00597)
O=C(N1CCOCC1)N2CCCN(CC2)c3ccc(cn3)N(=O)=O

>  <AqSol> (AW 00597)
Good

>  <HIA> (AW 00597)
Good

>  <BBB> (AW 00597)
BBB-

>  <ACD_Code> (AW 00597)
MFCD01311924

$$$$

  -ISIS-  08230611132D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.3500    0.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -1.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417   -1.5417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -1.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833   -0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6458    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
  3  5  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
>  <code> (RH 00387)
RH 00387

>  <MOLFORMULA> (RH 00387)
C8 H8 N2 O S

>  <MOLWEIGHT> (RH 00387)
1.802300000000000e+002

>  <product_name> (RH 00387)
5-methoxy-1H-benzo[d]imidazole-2-thiol

>  <c_log_p> (RH 00387)
1.531200000000000e+000

>  <h_bond_donors> (RH 00387)
2.000000000000000e+000

>  <rotatable_bonds> (RH 00387)
1.000000000000000e+000

>  <h_bond_acceptors> (RH 00387)
2.000000000000000e+000

>  <Parent_smiles> (RH 00387)
COc1ccc2[nH]c(S)nc2c1

>  <AqSol> (RH 00387)
Good

>  <HIA> (RH 00387)
Good

>  <BBB> (RH 00387)
BBB+/-

>  <ACD_Code> (RH 00387)
MFCD00134581

$$$$

  -ISIS-  08230611132D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.6625   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    0.3875    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0000    0.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -1.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -1.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -1.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375   -1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  6  3  0  0  0  0
  6  8  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  1  2  0  0  0  0
 10  4  2  0  0  0  0
 11  7  2  0  0  0  0
 12  2  1  0  0  0  0
 13  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 15  2  0  0  0  0
M  END
>  <code> (KM 09915)
KM 09915

>  <MOLFORMULA> (KM 09915)
C14 H17 N3 O2

>  <MOLWEIGHT> (KM 09915)
2.593070000000000e+002

>  <product_name> (KM 09915)
N-(2-cyanoacetyl)-N'-(2-methylphenyl)-N-propylurea

>  <c_log_p> (KM 09915)
2.173200000000000e+000

>  <h_bond_donors> (KM 09915)
1.000000000000000e+000

>  <rotatable_bonds> (KM 09915)
4.000000000000000e+000

>  <h_bond_acceptors> (KM 09915)
3.000000000000000e+000

>  <Parent_smiles> (KM 09915)
CCCN(C(=O)CC#N)C(=O)Nc1ccccc1C

>  <AqSol> (KM 09915)
Good

>  <HIA> (KM 09915)
Good

>  <BBB> (KM 09915)
BBB-

>  <ACD_Code> (KM 09915)
MFCD00831048

$$$$

  -ISIS-  08230611132D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0042    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1083   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3333    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -0.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -0.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3333    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1083   -2.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3333    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  9  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7 13  1  0  0  0  0
  8  1  2  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  2  0  0  0  0
 13 15  2  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16 19  2  0  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 16 20  1  0  0  0  0
  7  3  2  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <code> (KM 09917)
KM 09917

>  <MOLFORMULA> (KM 09917)
C16 H14 N2 O3 S

>  <MOLWEIGHT> (KM 09917)
3.143640000000000e+002

>  <product_name> (KM 09917)
N-(4-methoxyphenyl)-N'-(3-oxo-1,3-dihydroisobenzofuran-5-yl)thiourea

>  <c_log_p> (KM 09917)
3.160700000000000e+000

>  <h_bond_donors> (KM 09917)
2.000000000000000e+000

>  <rotatable_bonds> (KM 09917)
5.000000000000000e+000

>  <h_bond_acceptors> (KM 09917)
4.000000000000000e+000

>  <Parent_smiles> (KM 09917)
COc1ccc(NC(=S)Nc2ccc3COC(=O)c3c2)cc1

>  <AqSol> (KM 09917)
Good

>  <HIA> (KM 09917)
Good

>  <BBB> (KM 09917)
BBB-

>  <ACD_Code> (KM 09917)
MFCD00662223

$$$$

  -ISIS-  08230611132D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.3375   -0.0042    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3125    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.6708    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375    3.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375    4.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083   -0.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    3.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -1.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    3.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -4.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  1  0  0  0  0
 13  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
  6  3  1  0  0  0  0
 19 15  2  0  0  0  0
M  END
>  <code> (KM 09919)
KM 09919

>  <MOLFORMULA> (KM 09919)
C14 H17 N3 O2

>  <MOLWEIGHT> (KM 09919)
2.593070000000000e+002

>  <product_name> (KM 09919)
6-amino-1-(2-methylphenyl)-3-propyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

>  <c_log_p> (KM 09919)
2.120900000000000e+000

>  <h_bond_donors> (KM 09919)
1.000000000000000e+000

>  <rotatable_bonds> (KM 09919)
3.000000000000000e+000

>  <h_bond_acceptors> (KM 09919)
2.000000000000000e+000

>  <Parent_smiles> (KM 09919)
CCCn1c(=O)cc(N)n(c2ccccc2C)c1=O

>  <AqSol> (KM 09919)
Good

>  <HIA> (KM 09919)
Good

>  <BBB> (KM 09919)
BBB+/-

>  <ACD_Code> (KM 09919)
MFCD00831049

$$$$

  -ISIS-  08230611132D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.3542    1.9250    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3542    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042   -2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750   -2.6833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2750    2.1375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3458    2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3458   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6750    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6750    0.3833    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  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 18  8  2  0  0  0  0
 19  9  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
  4  3  1  0  0  0  0
  9  7  1  0  0  0  0
 20 21  2  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <code> (BTB 02012)
BTB 02012

>  <MOLFORMULA> (BTB 02012)
C17 H13 F N2 . Br H

>  <MOLWEIGHT> (BTB 02012)
3.452139999999999e+002

>  <product_name> (BTB 02012)
2-(4-fluorophenyl)-5,10-dihydroimidazo[1,2-b]isoquinoline hydrobromide

>  <c_log_p> (BTB 02012)
4.199800000000000e+000

>  <h_bond_donors> (BTB 02012)
0.000000000000000e+000

>  <rotatable_bonds> (BTB 02012)
1.000000000000000e+000

>  <h_bond_acceptors> (BTB 02012)
1.000000000000000e+000

>  <Parent_smiles> (BTB 02012)
Fc1ccc(cc1)c2cn3Cc4ccccc4Cc3n2

>  <AqSol> (BTB 02012)
Good

>  <HIA> (BTB 02012)
Good

>  <BBB> (BTB 02012)
BBB+

>  <ACD_Code> (BTB 02012)
MFCD00208495

$$$$

  -ISIS-  08230611132D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.2292    0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9042   -0.5708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333   -1.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8708    0.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9000   -0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    2.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917   -2.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    2.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -2.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5667   -3.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    3.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -4.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792    4.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  1  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11  3  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 14 18  2  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  0  0  0  0
 17  6  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
  9  5  2  0  0  0  0
  2  4  2  0  0  0  0
M  END
>  <code> (BTB 02015)
BTB 02015

>  <MOLFORMULA> (BTB 02015)
C14 H16 N4 O4

>  <MOLWEIGHT> (BTB 02015)
3.043040000000000e+002

>  <product_name> (BTB 02015)
diethyl 2-[(1H-1,2,3-benzotriazol-6-ylamino)methylidene]malonate

>  <c_log_p> (BTB 02015)
8.262010000000000e-001

>  <h_bond_donors> (BTB 02015)
2.000000000000000e+000

>  <rotatable_bonds> (BTB 02015)
9.000000000000000e+000

>  <h_bond_acceptors> (BTB 02015)
6.000000000000000e+000

>  <Parent_smiles> (BTB 02015)
CCOC(=O)C(=CNc1ccc2nn[nH]c2c1)C(=O)OCC

>  <AqSol> (BTB 02015)
Good

>  <HIA> (BTB 02015)
Good

>  <BBB> (BTB 02015)
BBB-

>  <ACD_Code> (BTB 02015)
MFCD00663093

$$$$

  -ISIS-  08230611132D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.1000   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -1.2625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -1.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958    1.3125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667   -1.3542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5208   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8042    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8042   -1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1333   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1333    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1375   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  2  0  0  0  0
  9 11  2  0  0  0  0
 10  7  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 13  3  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19 14  1  0  0  0  0
 20 14  1  0  0  0  0
 21 17  2  0  0  0  0
 22 18  2  0  0  0  0
  6  5  2  0  0  0  0
 22 21  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <code> (MWP 00774)
MWP 00774

>  <MOLFORMULA> (MWP 00774)
C19 H19 N S2

>  <MOLWEIGHT> (MWP 00774)
3.254980000000001e+002

>  <product_name> (MWP 00774)
N2-(4-isopropylphenyl)-3-methylbenzo[b]thiophene-2-carbothioamide

>  <c_log_p> (MWP 00774)
5.595201000000000e+000

>  <h_bond_donors> (MWP 00774)
1.000000000000000e+000

>  <rotatable_bonds> (MWP 00774)
4.000000000000000e+000

>  <h_bond_acceptors> (MWP 00774)
1.000000000000000e+000

>  <Parent_smiles> (MWP 00774)
CC(C)c1ccc(NC(=S)c2sc3ccccc3c2C)cc1

>  <AqSol> (MWP 00774)
Poor

>  <HIA> (MWP 00774)
Good

>  <BBB> (MWP 00774)
BBB+

>  <ACD_Code> (MWP 00774)
MFCD00123865

$$$$

  -ISIS-  08230611132D

 32 36  0  0  0  0  0  0  0  0999 V2000
   -2.4000   -2.4250    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4833   -0.8292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0208   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -3.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -2.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0458   -2.0458    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8458    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    0.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    0.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667    2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4542   -0.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958   -5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -4.8458    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4625   -2.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8250   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6792   -1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0292    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6792    4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  2  0  0  0  0
 15 13  2  0  0  0  0
 16  2  1  0  0  0  0
 17  8  2  0  0  0  0
 18 10  2  0  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 21 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 11  2  0  0  0  0
 24 22  1  0  0  0  0
 25  9  1  0  0  0  0
 26  9  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 15  1  0  0  0  0
 30 20  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  2  0  0  0  0
  2  4  1  0  0  0  0
 19 27  1  0  0  0  0
 22 12  2  0  0  0  0
 20 15  1  0  0  0  0
 32 31  1  0  0  0  0
M  END
>  <code> (BTB 02023)
BTB 02023

>  <MOLFORMULA> (BTB 02023)
C25 H23 Br N2 O4

>  <MOLWEIGHT> (BTB 02023)
4.953710000000000e+002

>  <product_name> (BTB 02023)
5-bromo-3-hydroxy-1-(morpholinomethyl)-3-[2-(2-naphthyl)-2-oxoethyl]indolin-2-one

>  <c_log_p> (BTB 02023)
3.240700000000000e+000

>  <h_bond_donors> (BTB 02023)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 02023)
5.000000000000000e+000

>  <h_bond_acceptors> (BTB 02023)
5.000000000000000e+000

>  <Parent_smiles> (BTB 02023)
OC1(CC(=O)c2ccc3ccccc3c2)C(=O)N(CN4CCOCC4)c5ccc(Br)cc51

>  <AqSol> (BTB 02023)
Poor

>  <HIA> (BTB 02023)
Good

>  <BBB> (BTB 02023)
BBB+

>  <ACD_Code> (BTB 02023)
MFCD00115868

$$$$

  -ISIS-  08230611132D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.2833    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    2.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583    1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750    1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -0.2792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    0.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2583    1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    4.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    0.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417    3.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8250    0.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375    0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167   -1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2333    2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8167   -1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1417    3.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333   -3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -4.3125    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  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  3  0  0  0  0
 12  8  1  0  0  0  0
 13  4  2  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  2  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 23  2  0  0  0  0
  6  3  1  0  0  0  0
 18 21  2  0  0  0  0
 24 22  1  0  0  0  0
M  END
>  <code> (MWP 00694)
MWP 00694

>  <MOLFORMULA> (MWP 00694)
C17 H11 N5 O S

>  <MOLWEIGHT> (MWP 00694)
3.333740000000000e+002

>  <product_name> (MWP 00694)
3-oxo-2-(2-phenylhydrazono)-3-[2-(3-pyridyl)-1,3-thiazol-4-yl]propanenitrile

>  <c_log_p> (MWP 00694)
3.157500000000000e+000

>  <h_bond_donors> (MWP 00694)
1.000000000000000e+000

>  <rotatable_bonds> (MWP 00694)
6.000000000000000e+000

>  <h_bond_acceptors> (MWP 00694)
5.000000000000000e+000

>  <Parent_smiles> (MWP 00694)
O=C(C(=NNc1ccccc1)C#N)c2csc(n2)c3cccnc3

>  <AqSol> (MWP 00694)
Good

>  <HIA> (MWP 00694)
Good

>  <BBB> (MWP 00694)
BBB-

>  <ACD_Code> (MWP 00694)
MFCD00106967

$$$$

  -ISIS-  08230611132D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.4250   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -2.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    5.7583    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.6875   -4.6833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    0.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292   -4.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208   -2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -3.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    4.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    0.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833    0.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    3.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583   -7.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    7.1375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    6.8292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    5.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292   -6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583   -4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708    5.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875   -6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250    2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875   -4.8333    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  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  2  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12 11  3  0  0  0  0
 13 16  1  0  0  0  0
 14  9  1  0  0  0  0
 15  4  2  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 18  6  1  0  0  0  0
 19  6  1  0  0  0  0
 20  6  1  0  0  0  0
 21 14  1  0  0  0  0
 22 10  1  0  0  0  0
 23 10  2  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 17  1  0  0  0  0
 27 21  1  0  0  0  0
 28 23  1  0  0  0  0
  7  3  1  0  0  0  0
 26 28  2  0  0  0  0
 24 13  2  0  0  0  0
M  END
>  <code> (MWP 00695)
MWP 00695

>  <MOLFORMULA> (MWP 00695)
C18 H10 F3 N5 O S

>  <MOLWEIGHT> (MWP 00695)
4.013710000000000e+002

>  <product_name> (MWP 00695)
3-oxo-3-[2-(3-pyridyl)-1,3-thiazol-4-yl]-2-{2-[3-(trifluoromethyl)phenyl]hydrazono}propanenitrile

>  <c_log_p> (MWP 00695)
4.040300000000000e+000

>  <h_bond_donors> (MWP 00695)
1.000000000000000e+000

>  <rotatable_bonds> (MWP 00695)
6.000000000000000e+000

>  <h_bond_acceptors> (MWP 00695)
5.000000000000000e+000

>  <Parent_smiles> (MWP 00695)
FC(F)(F)c1cccc(NN=C(C#N)C(=O)c2csc(n2)c3cccnc3)c1

>  <AqSol> (MWP 00695)
Good

>  <HIA> (MWP 00695)
Good

>  <BBB> (MWP 00695)
BBB+/-

>  <ACD_Code> (MWP 00695)
MFCD00106968

$$$$

  -ISIS-  08230611132D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.8417   -0.4542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708    0.1833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708    2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7958    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7958    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -2.6042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -2.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250    1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -0.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -0.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625   -4.1042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9208    4.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1083    2.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1000   -0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250   -2.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5625    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4583    2.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4625    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4625   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 12  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  2  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  1  0  0  0  0
 18  7  1  0  0  0  0
 19 10  2  0  0  0  0
 20  8  1  0  0  0  0
 21 15  2  0  0  0  0
 22 19  1  0  0  0  0
 23 18  2  0  0  0  0
 24 20  2  0  0  0  0
 25 22  2  0  0  0  0
 11  9  1  0  0  0  0
 25 21  1  0  0  0  0
  7  8  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <code> (MWP 00708)
MWP 00708

>  <MOLFORMULA> (MWP 00708)
C19 H14 Cl N3 S2

>  <MOLWEIGHT> (MWP 00708)
3.839259999999999e+002

>  <product_name> (MWP 00708)
3-methylbenzo[b]thiophene-2-carbaldehyde 2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazone

>  <c_log_p> (MWP 00708)
6.182499999999999e+000

>  <h_bond_donors> (MWP 00708)
1.000000000000000e+000

>  <rotatable_bonds> (MWP 00708)
5.000000000000000e+000

>  <h_bond_acceptors> (MWP 00708)
2.000000000000000e+000

>  <Parent_smiles> (MWP 00708)
Cc1c(C=NNc2nc(cs2)c3ccccc3Cl)sc4ccccc14

>  <AqSol> (MWP 00708)
Poor

>  <HIA> (MWP 00708)
Good

>  <BBB> (MWP 00708)
BBB+

>  <ACD_Code> (MWP 00708)
MFCD00107183

$$$$

  -ISIS-  08230611132D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.9958    0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208    0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.9375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000   -1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    1.0833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    2.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7208   -2.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042   -2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250   -1.8750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   -2.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792    0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7250   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2125   -0.2750    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  6  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
 10 12  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13 17  2  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  2  0  0  0  0
 20  7  2  0  0  0  0
 21 10  1  0  0  0  0
 22 20  1  0  0  0  0
  4  3  1  0  0  0  0
 21 22  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <code> (MWP 00710)
MWP 00710

>  <MOLFORMULA> (MWP 00710)
C16 H12 Cl N3 O S

>  <MOLWEIGHT> (MWP 00710)
3.298100000000000e+002

>  <product_name> (MWP 00710)
N4-(4-chlorobenzyl)-2-(3-pyridyl)-1,3-thiazole-4-carboxamide

>  <c_log_p> (MWP 00710)
3.395700000000000e+000

>  <h_bond_donors> (MWP 00710)
1.000000000000000e+000

>  <rotatable_bonds> (MWP 00710)
4.000000000000000e+000

>  <h_bond_acceptors> (MWP 00710)
3.000000000000000e+000

>  <Parent_smiles> (MWP 00710)
Clc1ccc(CNC(=O)c2csc(n2)c3cccnc3)cc1

>  <AqSol> (MWP 00710)
Good

>  <HIA> (MWP 00710)
Good

>  <BBB> (MWP 00710)
BBB+/-

>  <ACD_Code> (MWP 00710)
MFCD00107191

$$$$

  -ISIS-  08230611132D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.4250   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -2.2667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -4.4292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    0.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292   -4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -3.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    0.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833    0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625   -6.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    6.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    2.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875   -4.5750    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  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  3  0  0  0  0
 12  8  1  0  0  0  0
 13  4  2  0  0  0  0
 14 16  2  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 17 22  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  2  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23  9  2  0  0  0  0
 24 14  1  0  0  0  0
 25 23  1  0  0  0  0
  6  3  1  0  0  0  0
 24 25  2  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <code> (MWP 00696)
MWP 00696

>  <MOLFORMULA> (MWP 00696)
C17 H10 Cl N5 O S

>  <MOLWEIGHT> (MWP 00696)
3.678190000000000e+002

>  <product_name> (MWP 00696)
2-[2-(4-chlorophenyl)hydrazono]-3-oxo-3-[2-(3-pyridyl)-1,3-thiazol-4-yl]propanenitrile

>  <c_log_p> (MWP 00696)
3.675500000000000e+000

>  <h_bond_donors> (MWP 00696)
1.000000000000000e+000

>  <rotatable_bonds> (MWP 00696)
6.000000000000000e+000

>  <h_bond_acceptors> (MWP 00696)
5.000000000000000e+000

>  <Parent_smiles> (MWP 00696)
Clc1ccc(NN=C(C#N)C(=O)c2csc(n2)c3cccnc3)cc1

>  <AqSol> (MWP 00696)
Good

>  <HIA> (MWP 00696)
Good

>  <BBB> (MWP 00696)
BBB-

>  <ACD_Code> (MWP 00696)
MFCD00106972

$$$$

  -ISIS-  08230611132D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.5833    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042    0.0458    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5958    1.3583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042   -0.6750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5875   -0.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708    0.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -0.6583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458    0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708   -0.6292    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.5708   -0.0042    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4042    1.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042   -2.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    1.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833    2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2542    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5 14  1  0  0  0  0
  6  1  1  0  0  0  0
  7  9  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 16  9  2  0  0  0  0
 17  3  1  0  0  0  0
 18  5  1  0  0  0  0
 19  3  2  0  0  0  0
 20  5  2  0  0  0  0
 21 10  2  0  0  0  0
 22 12  1  0  0  0  0
 23 22  2  0  0  0  0
 12 11  2  0  0  0  0
 23 14  1  0  0  0  0
 13  2  2  0  0  0  0
M  CHG  4   3   1   5   1  17  -1  18  -1
M  END
>  <code> (BTB 05524)
BTB 05524

>  <MOLFORMULA> (BTB 05524)
C12 H6 N4 O6 S

>  <MOLWEIGHT> (BTB 05524)
3.342669999999999e+002

>  <product_name> (BTB 05524)
N2-(6-nitro-1,3-benzothiazol-2-yl)-5-nitro-2-furamide

>  <c_log_p> (BTB 05524)
1.908300000000000e+000

>  <h_bond_donors> (BTB 05524)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 05524)
2.000000000000000e+000

>  <h_bond_acceptors> (BTB 05524)
7.000000000000000e+000

>  <Parent_smiles> (BTB 05524)
O=C(Nc1nc2ccc(cc2s1)N(=O)=O)c3ccc(o3)N(=O)=O

>  <AqSol> (BTB 05524)
Good

>  <HIA> (BTB 05524)
Good

>  <BBB> (BTB 05524)
BBB-

>  <ACD_Code> (BTB 05524)
MFCD00117117

$$$$

  -ISIS-  08230611132D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.7917    0.7958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3042    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -1.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7042   -0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    1.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7792    0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -0.7708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292    1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -1.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5917   -0.5542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250    2.3792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2542    0.7292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3750    1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625    0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1000   -2.3750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2542   -0.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  5 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11 18  2  0  0  0  0
 12  7  1  0  0  0  0
 13  2  2  0  0  0  0
 14  6  2  0  0  0  0
 15  1  1  0  0  0  0
 16  1  1  0  0  0  0
 17  1  1  0  0  0  0
 18 22  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  4  1  0  0  0  0
 22 10  2  0  0  0  0
 23 11  1  0  0  0  0
  7 20  2  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <code> (NRB 00260)
NRB 00260

>  <MOLFORMULA> (NRB 00260)
C14 H9 Cl F4 N2 O S

>  <MOLWEIGHT> (NRB 00260)
3.647490000000000e+002

>  <product_name> (NRB 00260)
N1-(3-chloro-4-fluorophenyl)-2-{[5-(trifluoromethyl)-2-pyridyl]thio}acetamide

>  <c_log_p> (NRB 00260)
3.669400000000000e+000

>  <h_bond_donors> (NRB 00260)
1.000000000000000e+000

>  <rotatable_bonds> (NRB 00260)
4.000000000000000e+000

>  <h_bond_acceptors> (NRB 00260)
2.000000000000000e+000

>  <Parent_smiles> (NRB 00260)
Fc1ccc(NC(=O)CSc2ccc(cn2)C(F)(F)F)cc1Cl

>  <AqSol> (NRB 00260)
Good

>  <HIA> (NRB 00260)
Good

>  <BBB> (NRB 00260)
BBB+/-

>  <ACD_Code> (NRB 00260)
MFCD00098892

$$$$

  -ISIS-  08230611132D

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.2125   -0.9708    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.0750    0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    1.3958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042    1.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5250   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -0.3250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    1.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958    1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125   -0.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792   -1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0667   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5250    0.2542    0.0000 F   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  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 15  2  0  0  0  0
 13  9  2  0  0  0  0
 14  6  1  0  0  0  0
 15 18  1  0  0  0  0
 16  7  1  0  0  0  0
 17  1  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  1  0  0  0  0
  4  3  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
>  <code> (NRB 00261)
NRB 00261

>  <MOLFORMULA> (NRB 00261)
C11 H10 Cl F N4 O S

>  <MOLWEIGHT> (NRB 00261)
3.007440000000000e+002

>  <product_name> (NRB 00261)
N1-(3-chloro-4-fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide

>  <c_log_p> (NRB 00261)
1.821100000000000e+000

>  <h_bond_donors> (NRB 00261)
1.000000000000000e+000

>  <rotatable_bonds> (NRB 00261)
4.000000000000000e+000

>  <h_bond_acceptors> (NRB 00261)
3.000000000000000e+000

>  <Parent_smiles> (NRB 00261)
Cn1cnnc1SCC(=O)Nc2ccc(F)c(Cl)c2

>  <AqSol> (NRB 00261)
Good

>  <HIA> (NRB 00261)
Good

>  <BBB> (NRB 00261)
BBB-

>  <ACD_Code> (NRB 00261)
MFCD00098893

$$$$

  -ISIS-  08230611132D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -6.2625   -1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4667   -2.7167    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -8.5208    2.2208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9792   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3958    0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -0.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2875    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7333   -0.6208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8833   -3.3083    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6042   -1.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2375   -3.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -1.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9042    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9042    2.9333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3542    0.9125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9458    3.6583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    2.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792   -0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8 10  2  0  0  0  0
  9  5  1  0  0  0  0
 10 16  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  2  1  0  0  0  0
 14  6  1  0  0  0  0
 15  2  2  0  0  0  0
 16 27  2  0  0  0  0
 17  4  2  0  0  0  0
 18  7  2  0  0  0  0
 19 12  1  0  0  0  0
 20  6  2  0  0  0  0
 21  9  2  0  0  0  0
 22 18  1  0  0  0  0
 23  3  1  0  0  0  0
 24  3  1  0  0  0  0
 25  3  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 10  1  0  0  0  0
 29 14  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
 21 20  1  0  0  0  0
 16 26  1  0  0  0  0
 19 22  2  0  0  0  0
M  CHG  2   2   1  13  -1
M  END
>  <code> (BTB 05527)
BTB 05527

>  <MOLFORMULA> (BTB 05527)
C19 H12 F3 N3 O5 S

>  <MOLWEIGHT> (BTB 05527)
4.513800000000000e+002

>  <product_name> (BTB 05527)
O1-(2-thienylcarbonyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzene-1-carbohydroximamide

>  <c_log_p> (BTB 05527)
4.962500000000000e+000

>  <h_bond_donors> (BTB 05527)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 05527)
7.000000000000000e+000

>  <h_bond_acceptors> (BTB 05527)
6.000000000000000e+000

>  <Parent_smiles> (BTB 05527)
NC(=NOC(=O)c1cccs1)c2ccc(Oc3ccc(cc3N(=O)=O)C(F)(F)F)cc2

>  <AqSol> (BTB 05527)
Good

>  <HIA> (BTB 05527)
Good

>  <BBB> (BTB 05527)
BBB+

>  <ACD_Code> (BTB 05527)
MFCD00117120

$$$$

  -ISIS-  08230611132D

 19 21  0  0  0  0  0  0  0  0999 V2000
   12.8667  -21.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3500  -20.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8292  -21.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8667  -21.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8292  -21.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3500  -21.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3042  -20.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4042  -20.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3042  -21.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7792  -21.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7792  -21.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7417  -21.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2583  -21.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3500  -20.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7417  -21.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4125  -20.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9250  -21.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4542  -20.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9750  -21.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  6  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  2  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  2  0  0  0  0
 17  8  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
  5  3  2  0  0  0  0
 11 10  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
>  <code> (BTB 02006)
BTB 02006

>  <MOLFORMULA> (BTB 02006)
C13 H11 N O5

>  <MOLWEIGHT> (BTB 02006)
2.612320000000000e+002

>  <product_name> (BTB 02006)
ethyl 8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxylate

>  <c_log_p> (BTB 02006)
2.217000000000000e-001

>  <h_bond_donors> (BTB 02006)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 02006)
3.000000000000000e+000

>  <h_bond_acceptors> (BTB 02006)
5.000000000000000e+000

>  <Parent_smiles> (BTB 02006)
CCOC(=O)c1c[nH]c2cc3OCOc3cc2c1=O

>  <AqSol> (BTB 02006)
Good

>  <HIA> (BTB 02006)
Good

>  <BBB> (BTB 02006)
BBB-

>  <ACD_Code> (BTB 02006)
MFCD00052244

$$$$

  -ISIS-  08230611132D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.6708   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    1.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -1.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -1.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    3.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    1.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3250    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3250   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 11  3  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18  9  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
  7  4  1  0  0  0  0
 17 15  2  0  0  0  0
 20 16  1  0  0  0  0
M  END
>  <code> (BTB 02008)
BTB 02008

>  <MOLFORMULA> (BTB 02008)
C17 H15 N3 O2

>  <MOLWEIGHT> (BTB 02008)
2.933240000000000e+002

>  <product_name> (BTB 02008)
N1-(6-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)-3-methylbenzamide

>  <c_log_p> (BTB 02008)
3.505600000000000e+000

>  <h_bond_donors> (BTB 02008)
2.000000000000000e+000

>  <rotatable_bonds> (BTB 02008)
2.000000000000000e+000

>  <h_bond_acceptors> (BTB 02008)
3.000000000000000e+000

>  <Parent_smiles> (BTB 02008)
Cc1cccc(c1)C(=O)Nc2nc3ccc(C)cc3c(=O)[nH]2

>  <AqSol> (BTB 02008)
Good

>  <HIA> (BTB 02008)
Good

>  <BBB> (BTB 02008)
BBB-

>  <ACD_Code> (BTB 02008)
MFCD00218113

$$$$

  -ISIS-  08230611132D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.8625    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -1.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    2.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292   -4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    2.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958   -1.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333   -4.9958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -4.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12 15  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
>  <code> (BTB 01990)
BTB 01990

>  <MOLFORMULA> (BTB 01990)
C15 H18 Cl N O4

>  <MOLWEIGHT> (BTB 01990)
3.117630000000000e+002

>  <product_name> (BTB 01990)
diethyl 2-[(4-chloro-2-methylanilino)methylidene]malonate

>  <c_log_p> (BTB 01990)
2.770200000000000e+000

>  <h_bond_donors> (BTB 01990)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 01990)
9.000000000000000e+000

>  <h_bond_acceptors> (BTB 01990)
4.000000000000000e+000

>  <Parent_smiles> (BTB 01990)
CCOC(=O)C(=CNc1ccc(Cl)cc1C)C(=O)OCC

>  <AqSol> (BTB 01990)
Good

>  <HIA> (BTB 01990)
Good

>  <BBB> (BTB 01990)
BBB+

>  <ACD_Code> (BTB 01990)
MFCD00111154

$$$$

  -ISIS-  08230611132D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.5542    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292   -1.9042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2167   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -1.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250    0.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917   -4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292   -1.1833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542   -0.4417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250   -2.9792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -1.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    2.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -4.9875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -4.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  9  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 13 17  1  0  0  0  0
 14  2  1  0  0  0  0
 15  2  1  0  0  0  0
 16  2  1  0  0  0  0
 17 10  2  0  0  0  0
 18  5  1  0  0  0  0
 19  4  1  0  0  0  0
 20 10  1  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 13  6  2  0  0  0  0
M  END
>  <code> (BTB 01993)
BTB 01993

>  <MOLFORMULA> (BTB 01993)
C15 H15 Cl F3 N O4

>  <MOLWEIGHT> (BTB 01993)
3.657330000000001e+002

>  <product_name> (BTB 01993)
diethyl 2-{[2-chloro-5-(trifluoromethyl)anilino]methylidene}malonate

>  <c_log_p> (BTB 01993)
3.185800000000000e+000

>  <h_bond_donors> (BTB 01993)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 01993)
9.000000000000000e+000

>  <h_bond_acceptors> (BTB 01993)
4.000000000000000e+000

>  <Parent_smiles> (BTB 01993)
CCOC(=O)C(=CNc1cc(ccc1Cl)C(F)(F)F)C(=O)OCC

>  <AqSol> (BTB 01993)
Good

>  <HIA> (BTB 01993)
Good

>  <BBB> (BTB 01993)
BBB+

>  <ACD_Code> (BTB 01993)
MFCD00111148

$$$$

  -ISIS-  08230611132D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.8542    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -4.2250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5125   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -1.1458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -3.4250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7792   -5.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    3.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167    1.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -1.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    3.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    4.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167   -1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167    5.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167   -3.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  1  2  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  2  0  0  0  0
 10  2  1  0  0  0  0
 11  2  2  0  0  0  0
 12  5  2  0  0  0  0
 13  6  2  0  0  0  0
 14  7  2  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 18  6  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 15  9  1  0  0  0  0
M  CHG  2   2   1  10  -1
M  END
>  <code> (BTB 01995)
BTB 01995

>  <MOLFORMULA> (BTB 01995)
C15 H18 N2 O6

>  <MOLWEIGHT> (BTB 01995)
3.223150000000001e+002

>  <product_name> (BTB 01995)
diethyl 2-[(5-methyl-2-nitroanilino)methylidene]malonate

>  <c_log_p> (BTB 01995)
2.205801000000000e+000

>  <h_bond_donors> (BTB 01995)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 01995)
9.000000000000000e+000

>  <h_bond_acceptors> (BTB 01995)
6.000000000000000e+000

>  <Parent_smiles> (BTB 01995)
CCOC(=O)C(=CNc1cc(C)ccc1N(=O)=O)C(=O)OCC

>  <AqSol> (BTB 01995)
Good

>  <HIA> (BTB 01995)
Good

>  <BBB> (BTB 01995)
BBB+

>  <ACD_Code> (BTB 01995)
MFCD00111149

$$$$

  -ISIS-  08230611132D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0125   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    1.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -1.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250   -1.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    3.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    1.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    1.1542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6625   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6625    1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -3.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6625   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 11  3  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18  9  2  0  0  0  0
 19 12  2  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  2  0  0  0  0
  8  4  1  0  0  0  0
 17 15  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
>  <code> (BTB 02010)
BTB 02010

>  <MOLFORMULA> (BTB 02010)
C16 H12 Cl N3 O2

>  <MOLWEIGHT> (BTB 02010)
3.137430000000000e+002

>  <product_name> (BTB 02010)
N1-(6-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)-2-chlorobenzamide

>  <c_log_p> (BTB 02010)
3.556401000000000e+000

>  <h_bond_donors> (BTB 02010)
2.000000000000000e+000

>  <rotatable_bonds> (BTB 02010)
2.000000000000000e+000

>  <h_bond_acceptors> (BTB 02010)
3.000000000000000e+000

>  <Parent_smiles> (BTB 02010)
Cc1ccc2nc(NC(=O)c3ccccc3Cl)[nH]c(=O)c2c1

>  <AqSol> (BTB 02010)
Good

>  <HIA> (BTB 02010)
Good

>  <BBB> (BTB 02010)
BBB-

>  <ACD_Code> (BTB 02010)
MFCD00218115

$$$$

  -ISIS-  08230611132D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.4625    0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.3750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708    1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542    0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500   -1.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    0.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208   -1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.4917    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1958    2.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1958   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4500    1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4500    0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  9  3  0  0  0  0
  8  4  1  0  0  0  0
  9 19  1  0  0  0  0
 10  4  2  0  0  0  0
 11  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13 17  2  0  0  0  0
 14  5  2  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20  6  2  0  0  0  0
 21 14  1  0  0  0  0
 22 20  1  0  0  0  0
  5  6  1  0  0  0  0
 21 22  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <code> (BTB 07049)
BTB 07049

>  <MOLFORMULA> (BTB 07049)
C17 H10 Cl N O2 S

>  <MOLWEIGHT> (BTB 07049)
3.277900000000000e+002

>  <product_name> (BTB 07049)
4-(cyanomethyl)phenyl 3-chlorobenzo[b]thiophene-2-carboxylate

>  <c_log_p> (BTB 07049)
3.831999999999999e+000

>  <h_bond_donors> (BTB 07049)
0.000000000000000e+000

>  <rotatable_bonds> (BTB 07049)
4.000000000000000e+000

>  <h_bond_acceptors> (BTB 07049)
3.000000000000000e+000

>  <Parent_smiles> (BTB 07049)
Clc1c(sc2ccccc12)C(=O)Oc3ccc(CC#N)cc3

>  <AqSol> (BTB 07049)
Good

>  <HIA> (BTB 07049)
Good

>  <BBB> (BTB 07049)
BBB+

>  <ACD_Code> (BTB 07049)
MFCD00828810

$$$$

  -ISIS-  08230611132D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.1208   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208   -1.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833   -2.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583   -0.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875    0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    1.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875    1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8292   -0.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917   -1.7833    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167    2.5167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8292    2.5083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8292    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    2.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8292    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  2  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  2  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 21 15  1  0  0  0  0
 22  7  1  0  0  0  0
 23 25  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  2  0  0  0  0
  6  7  1  0  0  0  0
 23 24  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <code> (BTB 07051)
BTB 07051

>  <MOLFORMULA> (BTB 07051)
C17 H10 Cl3 F N2 O2

>  <MOLWEIGHT> (BTB 07051)
3.996350000000000e+002

>  <product_name> (BTB 07051)
N4-(3-chloro-4-fluorophenyl)-3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarboxamide

>  <c_log_p> (BTB 07051)
5.104699999999999e+000

>  <h_bond_donors> (BTB 07051)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 07051)
3.000000000000000e+000

>  <h_bond_acceptors> (BTB 07051)
3.000000000000000e+000

>  <Parent_smiles> (BTB 07051)
Cc1onc(c1C(=O)Nc2ccc(F)c(Cl)c2)c3c(Cl)cccc3Cl

>  <AqSol> (BTB 07051)
Good

>  <HIA> (BTB 07051)
Good

>  <BBB> (BTB 07051)
BBB+

>  <ACD_Code> (BTB 07051)
MFCD00828812

$$$$

  -ISIS-  08230611132D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.8833    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708   -0.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -0.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583    1.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542    1.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4542    2.0958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    2.6750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792   -1.9125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667    1.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792   -1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0792    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7292    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  6  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  2  0  0  0  0
  8  3  1  0  0  0  0
  9  3  2  0  0  0  0
 10  5  1  0  0  0  0
 11  5  2  0  0  0  0
 12  4  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  2  0  0  0  0
 19  8  2  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 10  2  0  0  0  0
 18 19  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <code> (BTB 07055)
BTB 07055

>  <MOLFORMULA> (BTB 07055)
C14 H7 Cl4 N O3

>  <MOLWEIGHT> (BTB 07055)
3.790250000000000e+002

>  <product_name> (BTB 07055)
2,6-dichlorophenyl N-(2,6-dichlorobenzoyl)carbamate

>  <c_log_p> (BTB 07055)
5.257300000000000e+000

>  <h_bond_donors> (BTB 07055)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 07055)
3.000000000000000e+000

>  <h_bond_acceptors> (BTB 07055)
3.000000000000000e+000

>  <Parent_smiles> (BTB 07055)
Clc1cccc(Cl)c1OC(=O)NC(=O)c2c(Cl)cccc2Cl

>  <AqSol> (BTB 07055)
Good

>  <HIA> (BTB 07055)
Good

>  <BBB> (BTB 07055)
BBB+

>  <ACD_Code> (BTB 07055)
MFCD00103738

$$$$

  -ISIS-  08230611132D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.6667    0.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    0.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9917   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9917   -1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583    2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3125    0.3833    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3125   -0.3792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3125   -2.6833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3125    2.6875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8  4  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13  2  2  0  0  0  0
 14  3  2  0  0  0  0
 15  4  2  0  0  0  0
 16 15  1  0  0  0  0
 17 20  2  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 22 11  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  2  0  0  0  0
M  END
>  <code> (BTB 03711)
BTB 03711

>  <MOLFORMULA> (BTB 03711)
C14 H8 Cl2 F2 N2 O2

>  <MOLWEIGHT> (BTB 03711)
3.451310000000000e+002

>  <product_name> (BTB 03711)
N-(3-chloro-4-fluorobenzoyl)-N'-(3-chloro-4-fluorophenyl)urea

>  <c_log_p> (BTB 03711)
3.850300000000000e+000

>  <h_bond_donors> (BTB 03711)
2.000000000000000e+000

>  <rotatable_bonds> (BTB 03711)
2.000000000000000e+000

>  <h_bond_acceptors> (BTB 03711)
2.000000000000000e+000

>  <Parent_smiles> (BTB 03711)
Fc1ccc(NC(=O)NC(=O)c2ccc(F)c(Cl)c2)cc1Cl

>  <AqSol> (BTB 03711)
Good

>  <HIA> (BTB 03711)
Good

>  <BBB> (BTB 03711)
BBB-

>  <ACD_Code> (BTB 03711)
MFCD00277349

$$$$

  -ISIS-  08230611132D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.5917    1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    2.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   -2.6833    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9083    2.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -2.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    1.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    4.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    4.2458    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -4.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -3.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417    1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  2  0  0  0  0
  8  3  2  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  2  0  0  0  0
 13 17  2  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <code> (BTB 03735)
BTB 03735

>  <MOLFORMULA> (BTB 03735)
C12 H14 F N O3

>  <MOLWEIGHT> (BTB 03735)
2.392450000000000e+002

>  <product_name> (BTB 03735)
2-[(2,2-dimethylpropanoyl)amino]-6-fluorobenzoic acid

>  <c_log_p> (BTB 03735)
2.589100000000000e+000

>  <h_bond_donors> (BTB 03735)
2.000000000000000e+000

>  <rotatable_bonds> (BTB 03735)
3.000000000000000e+000

>  <h_bond_acceptors> (BTB 03735)
3.000000000000000e+000

>  <Parent_smiles> (BTB 03735)
CC(C)(C)C(=O)Nc1cccc(F)c1C(=O)O

>  <AqSol> (BTB 03735)
Good

>  <HIA> (BTB 03735)
Good

>  <BBB> (BTB 03735)
BBB-

>  <ACD_Code> (BTB 03735)
MFCD00662972

$$$$

  -ISIS-  08230611132D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.2667    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4917   -2.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000    1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167   -2.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -2.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458    2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6375    1.2667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167    3.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583    3.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333    4.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -4.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  9  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  3  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
 14  4  1  0  0  0  0
 15 10  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 18 10  2  0  0  0  0
M  END
>  <code> (BTB 03736)
BTB 03736

>  <MOLFORMULA> (BTB 03736)
C15 H15 F N2 O4

>  <MOLWEIGHT> (BTB 03736)
3.062920000000000e+002

>  <product_name> (BTB 03736)
diethyl 2-[(2-cyano-3-fluoroanilino)methylidene]malonate

>  <c_log_p> (BTB 03736)
1.789501000000000e+000

>  <h_bond_donors> (BTB 03736)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 03736)
9.000000000000000e+000

>  <h_bond_acceptors> (BTB 03736)
5.000000000000000e+000

>  <Parent_smiles> (BTB 03736)
CCOC(=O)C(=CNc1cccc(F)c1C#N)C(=O)OCC

>  <AqSol> (BTB 03736)
Good

>  <HIA> (BTB 03736)
Good

>  <BBB> (BTB 03736)
BBB-

>  <ACD_Code> (BTB 03736)
MFCD00116457

$$$$

  -ISIS-  08230611132D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.0458    0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167    3.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167    2.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    0.6083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -2.9250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250    1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    3.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -1.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7042    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292   -4.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -1.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875    2.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000    1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  4  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 11  1  1  0  0  0  0
 12  6  2  0  0  0  0
 13  3  2  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  5  2  0  0  0  0
 17 10  2  0  0  0  0
 18 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 21 11  1  0  0  0  0
 22  2  1  0  0  0  0
 23 24  1  0  0  0  0
 24 11  2  0  0  0  0
 23 22  2  0  0  0  0
 15 19  2  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <code> (BTB 03743)
BTB 03743

>  <MOLFORMULA> (BTB 03743)
C17 H13 F N2 O2 S2

>  <MOLWEIGHT> (BTB 03743)
3.604320000000001e+002

>  <product_name> (BTB 03743)
N2-(3-fluoro-2-{[(2-thienylmethyl)amino]carbonyl}phenyl)thiophene-2-carboxamide

>  <c_log_p> (BTB 03743)
2.388000000000000e+000

>  <h_bond_donors> (BTB 03743)
2.000000000000000e+000

>  <rotatable_bonds> (BTB 03743)
5.000000000000000e+000

>  <h_bond_acceptors> (BTB 03743)
2.000000000000000e+000

>  <Parent_smiles> (BTB 03743)
Fc1cccc(NC(=O)c2cccs2)c1C(=O)NCc3cccs3

>  <AqSol> (BTB 03743)
Good

>  <HIA> (BTB 03743)
Good

>  <BBB> (BTB 03743)
BBB-

>  <ACD_Code> (BTB 03743)
MFCD00663116

$$$$

  -ISIS-  08230611132D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -6.9000   -0.6500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.5833   -0.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7500    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167    1.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958   -1.8042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583   -0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    0.0208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1917    1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2083   -0.1458    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9542   -1.2625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1208   -2.0333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    0.0208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7500    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5 17  1  0  0  0  0
  6 21  2  0  0  0  0
  7 19  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  1  1  0  0  0  0
 15  1  1  0  0  0  0
 16  1  1  0  0  0  0
 17 22  1  0  0  0  0
 18  3  1  0  0  0  0
 19 10  1  0  0  0  0
 20  4  2  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  6  3  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <code> (AW 00554)
AW 00554

>  <MOLFORMULA> (AW 00554)
C13 H14 F3 N5 O S

>  <MOLWEIGHT> (AW 00554)
3.453480000000000e+002

>  <product_name> (AW 00554)
N-(2-furylmethyl)-N'-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}ethyl)thiourea

>  <c_log_p> (AW 00554)
2.443300000000000e+000

>  <h_bond_donors> (AW 00554)
3.000000000000000e+000

>  <rotatable_bonds> (AW 00554)
8.000000000000000e+000

>  <h_bond_acceptors> (AW 00554)
4.000000000000000e+000

>  <Parent_smiles> (AW 00554)
FC(F)(F)c1ccnc(NCCNC(=S)NCc2ccco2)n1

>  <AqSol> (AW 00554)
Good

>  <HIA> (AW 00554)
Good

>  <BBB> (AW 00554)
BBB-

>  <ACD_Code> (AW 00554)
MFCD00816852

$$$$

  -ISIS-  08230611132D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -9.2500   -0.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -6.5708   -0.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9125    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417    1.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0833    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208   -1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5083   -1.9875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7542    0.1708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4625   -1.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125   -0.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7583   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0833   -2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9125    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7542    0.3958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5708    2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    0.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7542   -2.6875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    0.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    1.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9  1  1  0  0  0  0
 10  1  1  0  0  0  0
 11  1  1  0  0  0  0
 12  3  1  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 21  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18 16  2  0  0  0  0
 19 25  1  0  0  0  0
 20  8  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  2  0  0  0  0
 23 27  1  0  0  0  0
 24 19  1  0  0  0  0
 25 23  1  0  0  0  0
 26 12  1  0  0  0  0
 27 26  1  0  0  0  0
  6  3  2  0  0  0  0
  8  5  1  0  0  0  0
M  END
>  <code> (AW 00555)
AW 00555

>  <MOLFORMULA> (AW 00555)
C16 H17 Cl2 F3 N4 O2

>  <MOLWEIGHT> (AW 00555)
4.252360000000000e+002

>  <product_name> (AW 00555)
1-(3,4-dichlorophenoxy)-3-[(2-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}ethyl)amino]propan-2-ol

>  <c_log_p> (AW 00555)
3.668400000000000e+000

>  <h_bond_donors> (AW 00555)
3.000000000000000e+000

>  <rotatable_bonds> (AW 00555)
9.000000000000000e+000

>  <h_bond_acceptors> (AW 00555)
5.000000000000000e+000

>  <Parent_smiles> (AW 00555)
OC(CNCCNc1nccc(n1)C(F)(F)F)COc2ccc(Cl)c(Cl)c2

>  <AqSol> (AW 00555)
Good

>  <HIA> (AW 00555)
Good

>  <BBB> (AW 00555)
BBB+

>  <ACD_Code> (AW 00555)
MFCD00816853

$$$$

  -ISIS-  08230611132D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.0375    2.5833    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2792    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8167    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333   -1.8333    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7042   -1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625   -1.0583    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0333   -3.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583    3.3792    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    3.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  1  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
  3  2  1  0  0  0  0
  5 11  1  0  0  0  0
M  CHG  2   4   1   7  -1
M  END
>  <code> (RJC 00452)
RJC 00452

>  <MOLFORMULA> (RJC 00452)
C9 H7 Br2 N O2

>  <MOLWEIGHT> (RJC 00452)
3.209670000000000e+002

>  <product_name> (RJC 00452)
1-(2,2-dibromocyclopropyl)-4-nitrobenzene

>  <c_log_p> (RJC 00452)
3.053500000000000e+000

>  <h_bond_donors> (RJC 00452)
0.000000000000000e+000

>  <rotatable_bonds> (RJC 00452)
1.000000000000000e+000

>  <h_bond_acceptors> (RJC 00452)
2.000000000000000e+000

>  <Parent_smiles> (RJC 00452)
BrC1(Br)CC1c2ccc(cc2)N(=O)=O

>  <AqSol> (RJC 00452)
Good

>  <HIA> (RJC 00452)
Good

>  <BBB> (RJC 00452)
BBB+

>  <ACD_Code> (RJC 00452)
MFCD00208354

$$$$

  -ISIS-  08230611132D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.0292    2.6000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2708    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8083    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333   -1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583    3.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    3.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333   -3.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833   -1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625   -1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5 12  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 11  4  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
  3  2  1  0  0  0  0
  5 13  2  0  0  0  0
M  END
>  <code> (RJC 00459)
RJC 00459

>  <MOLFORMULA> (RJC 00459)
C11 H10 Cl2 O

>  <MOLWEIGHT> (RJC 00459)
2.291050000000000e+002

>  <product_name> (RJC 00459)
1-[4-(2,2-dichlorocyclopropyl)phenyl]ethan-1-one

>  <c_log_p> (RJC 00459)
2.652400000000000e+000

>  <h_bond_donors> (RJC 00459)
0.000000000000000e+000

>  <rotatable_bonds> (RJC 00459)
2.000000000000000e+000

>  <h_bond_acceptors> (RJC 00459)
1.000000000000000e+000

>  <Parent_smiles> (RJC 00459)
CC(=O)c1ccc(cc1)C2CC2(Cl)Cl

>  <AqSol> (RJC 00459)
Good

>  <HIA> (RJC 00459)
Good

>  <BBB> (RJC 00459)
BBB+

>  <ACD_Code> (RJC 00459)
MFCD00208360

$$$$

  -ISIS-  08230611132D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.3250    2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958    2.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958   -1.9250    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0083    3.4625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625    3.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    1.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417    2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    0.3958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958   -3.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 13 17  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 15  1  0  0  0  0
 19  3  1  0  0  0  0
 13 18  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <code> (KM 09888)
KM 09888

>  <MOLFORMULA> (KM 09888)
C13 H16 Cl N3 O2

>  <MOLWEIGHT> (KM 09888)
2.817410000000000e+002

>  <product_name> (KM 09888)
4-({[(4-chloroanilino)carbonyl]oxy}imino)-1-methylpiperidine

>  <c_log_p> (KM 09888)
2.934000000000000e+000

>  <h_bond_donors> (KM 09888)
1.000000000000000e+000

>  <rotatable_bonds> (KM 09888)
4.000000000000000e+000

>  <h_bond_acceptors> (KM 09888)
4.000000000000000e+000

>  <Parent_smiles> (KM 09888)
CN1CCC(=NOC(=O)Nc2ccc(Cl)cc2)CC1

>  <AqSol> (KM 09888)
Good

>  <HIA> (KM 09888)
Good

>  <BBB> (KM 09888)
BBB+

>  <ACD_Code> (KM 09888)
MFCD00662198

$$$$

  -ISIS-  08230611132D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -3.9958    0.7625    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -3.9833   -0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500   -1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    1.5417    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0208   -1.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500   -3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -3.0875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -3.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208   -1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917    1.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0833    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.6708    3.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208   -3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833   -3.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    3.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    3.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  2  0  0  0  0
 10  1  2  0  0  0  0
 11  1  2  0  0  0  0
 12 17  1  0  0  0  0
 13  4  1  0  0  0  0
 14  4  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 24  1  0  0  0  0
 12 18  1  0  0  0  0
 16  6  1  0  0  0  0
  7  8  1  0  0  0  0
 25 23  2  0  0  0  0
M  END
>  <code> (KM 09924)
KM 09924

>  <MOLFORMULA> (KM 09924)
C17 H18 N4 O2 S2

>  <MOLWEIGHT> (KM 09924)
3.744870000000000e+002

>  <product_name> (KM 09924)
4-[(4-benzylpiperazino)sulfonyl]-2,1,3-benzothiadiazole

>  <c_log_p> (KM 09924)
2.606301000000000e+000

>  <h_bond_donors> (KM 09924)
0.000000000000000e+000

>  <rotatable_bonds> (KM 09924)
4.000000000000000e+000

>  <h_bond_acceptors> (KM 09924)
5.000000000000000e+000

>  <Parent_smiles> (KM 09924)
O=S(=O)(N1CCN(Cc2ccccc2)CC1)c3cccc4nsnc34

>  <AqSol> (KM 09924)
Good

>  <HIA> (KM 09924)
Good

>  <BBB> (KM 09924)
BBB+/-

>  <ACD_Code> (KM 09924)
MFCD00662228

$$$$

  -ISIS-  08230611132D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.6625   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    0.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    0.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -1.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625   -2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10 12  2  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 10 11  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
>  <code> (KM 09927)
KM 09927

>  <MOLFORMULA> (KM 09927)
C16 H18 N2 O

>  <MOLWEIGHT> (KM 09927)
2.543310000000000e+002

>  <product_name> (KM 09927)
N-benzyl-N'-(2,6-dimethylphenyl)urea

>  <c_log_p> (KM 09927)
3.581800000000000e+000

>  <h_bond_donors> (KM 09927)
2.000000000000000e+000

>  <rotatable_bonds> (KM 09927)
3.000000000000000e+000

>  <h_bond_acceptors> (KM 09927)
1.000000000000000e+000

>  <Parent_smiles> (KM 09927)
Cc1cccc(C)c1NC(=O)NCc2ccccc2

>  <AqSol> (KM 09927)
Good

>  <HIA> (KM 09927)
Good

>  <BBB> (KM 09927)
BBB+

>  <ACD_Code> (KM 09927)
MFCD00089369

$$$$

  -ISIS-  08230611132D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.9958    0.0000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.6625    0.7708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    0.7708    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.7000   -1.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750   -1.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7 10  2  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 13  3  1  0  0  0  0
 14  7  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <code> (KM 09932)
KM 09932

>  <MOLFORMULA> (KM 09932)
C9 H14 N2 O2 S

>  <MOLWEIGHT> (KM 09932)
2.142880000000000e+002

>  <product_name> (KM 09932)
N,N-dimethyl-N'-(4-methylphenyl)sulfamide

>  <c_log_p> (KM 09932)
1.147700000000000e+000

>  <h_bond_donors> (KM 09932)
1.000000000000000e+000

>  <rotatable_bonds> (KM 09932)
3.000000000000000e+000

>  <h_bond_acceptors> (KM 09932)
2.000000000000000e+000

>  <Parent_smiles> (KM 09932)
CN(C)S(=O)(=O)Nc1ccc(C)cc1

>  <AqSol> (KM 09932)
Good

>  <HIA> (KM 09932)
Good

>  <BBB> (KM 09932)
BBB+/-

>  <ACD_Code> (KM 09932)
MFCD00144200

$$$$

  -ISIS-  08230611132D

 26 27  0  0  0  0  0  0  0  0999 V2000
    5.3292    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6625    2.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    1.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    0.3792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -0.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9958    1.9208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3333   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    2.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292    2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3208    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9958    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9958   -2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3292   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3292   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  1  2  0  0  0  0
  6 11  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9 13  2  0  0  0  0
 10  2  1  0  0  0  0
 11 15  2  0  0  0  0
 12  3  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 19 10  1  0  0  0  0
 20 10  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 24 23  2  0  0  0  0
 25 22  1  0  0  0  0
 26 25  2  0  0  0  0
  4  6  2  0  0  0  0
 26 24  1  0  0  0  0
M  END
>  <code> (BTB 03763)
BTB 03763

>  <MOLFORMULA> (BTB 03763)
C20 H25 N3 O2 S

>  <MOLWEIGHT> (BTB 03763)
3.715030000000000e+002

>  <product_name> (BTB 03763)
N1-(tert-butyl)-2-[4-(benzyloxy)-3-methoxybenzylidene]hydrazine-1-carbothioamide

>  <c_log_p> (BTB 03763)
0.000000000000000e+000

>  <h_bond_donors> (BTB 03763)
2.000000000000000e+000

>  <rotatable_bonds> (BTB 03763)
1.000000000000000e+001

>  <h_bond_acceptors> (BTB 03763)
4.000000000000000e+000

>  <Parent_smiles> (BTB 03763)
COc1cc(C=NNC(=S)NC(C)(C)C)ccc1OCc2ccccc2

>  <AqSol> (BTB 03763)
Good

>  <HIA> (BTB 03763)
Good

>  <BBB> (BTB 03763)
BBB+

>  <ACD_Code> (BTB 03763)
MFCD00277352

$$$$

  -ISIS-  08230611132D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -7.2458   -1.5208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7500   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167   -1.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4167   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4167    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -3.1125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4583   -2.2208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7500   -0.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7500   -1.5042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    3.1125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792    1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5 20  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  2  0  0  0  0
 13  1  1  0  0  0  0
 14  1  1  0  0  0  0
 15  1  1  0  0  0  0
 16 22  1  0  0  0  0
 17  9  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  2  0  0  0  0
 20 16  1  0  0  0  0
 21  3  2  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
>  <code> (BTB 03767)
BTB 03767

>  <MOLFORMULA> (BTB 03767)
C16 H12 Cl2 F3 N O S

>  <MOLWEIGHT> (BTB 03767)
3.942430000000001e+002

>  <product_name> (BTB 03767)
N1-(3,5-dichlorophenyl)-2-{[3-(trifluoromethyl)benzyl]thio}acetamide

>  <c_log_p> (BTB 03767)
4.756100000000000e+000

>  <h_bond_donors> (BTB 03767)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 03767)
5.000000000000000e+000

>  <h_bond_acceptors> (BTB 03767)
1.000000000000000e+000

>  <Parent_smiles> (BTB 03767)
FC(F)(F)c1cccc(CSCC(=O)Nc2cc(Cl)cc(Cl)c2)c1

>  <AqSol> (BTB 03767)
Good

>  <HIA> (BTB 03767)
Good

>  <BBB> (BTB 03767)
BBB+

>  <ACD_Code> (BTB 03767)
MFCD00276481

$$$$

  -ISIS-  08230611132D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.1667    1.8375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3917    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -1.5125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9292    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958    3.0500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6917    2.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833   -3.0458    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -1.4708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    0.0292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -0.5750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792   -2.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042   -1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  5  1  0  0  0  0
  4  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
 12  3  1  0  0  0  0
 13  3  1  0  0  0  0
 14  6  1  0  0  0  0
 15 17  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  2   1   1   7  -1
M  END
>  <code> (BTB 05475)
BTB 05475

>  <MOLFORMULA> (BTB 05475)
C9 H9 F3 N2 O3

>  <MOLWEIGHT> (BTB 05475)
2.501750000000000e+002

>  <product_name> (BTB 05475)
2-[2-nitro-4-(trifluoromethyl)anilino]ethan-1-ol

>  <c_log_p> (BTB 05475)
1.870500000000000e+000

>  <h_bond_donors> (BTB 05475)
2.000000000000000e+000

>  <rotatable_bonds> (BTB 05475)
3.000000000000000e+000

>  <h_bond_acceptors> (BTB 05475)
3.000000000000000e+000

>  <Parent_smiles> (BTB 05475)
OCCNc1ccc(cc1N(=O)=O)C(F)(F)F

>  <AqSol> (BTB 05475)
Good

>  <HIA> (BTB 05475)
Good

>  <BBB> (BTB 05475)
BBB+

>  <ACD_Code> (BTB 05475)
MFCD00117089

$$$$

  -ISIS-  08230611132D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.6000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250    1.9875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0875   -1.5875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4250   -0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    3.1333    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3708    2.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625   -1.4333    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5417   -2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750   -3.1292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.6417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -0.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6458   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917   -2.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  2  0  0  0  0
 10  4  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  2  0  0  0  0
 13  3  1  0  0  0  0
 14  3  1  0  0  0  0
 15  3  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  1  0  0  0  0
 12 10  1  0  0  0  0
M  CHG  2   2   1   8  -1
M  END
>  <code> (BTB 05476)
BTB 05476

>  <MOLFORMULA> (BTB 05476)
C11 H13 F3 N2 O3

>  <MOLWEIGHT> (BTB 05476)
2.782290000000000e+002

>  <product_name> (BTB 05476)
2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-ol

>  <c_log_p> (BTB 05476)
2.361800000000000e+000

>  <h_bond_donors> (BTB 05476)
2.000000000000000e+000

>  <rotatable_bonds> (BTB 05476)
3.000000000000000e+000

>  <h_bond_acceptors> (BTB 05476)
3.000000000000000e+000

>  <Parent_smiles> (BTB 05476)
CC(C)(CO)Nc1ccc(cc1N(=O)=O)C(F)(F)F

>  <AqSol> (BTB 05476)
Good

>  <HIA> (BTB 05476)
Good

>  <BBB> (BTB 05476)
BBB+

>  <ACD_Code> (BTB 05476)
MFCD00117090

$$$$

  -ISIS-  08230611132D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.9292   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -1.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917    1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    1.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -0.3833    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.2583    1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917    3.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1667   -1.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625    0.6083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917    0.8792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -2.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375   -1.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375    1.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   -2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375   -2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958   -3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2625   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375    3.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  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  7  2  0  0  0  0
  9 13  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 13 14  2  0  0  0  0
 14 12  1  0  0  0  0
 15  5  2  0  0  0  0
 16  9  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 23 24  2  0  0  0  0
 24 22  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
  6  5  1  0  0  0  0
 11 10  2  0  0  0  0
 23 13  1  0  0  0  0
M  END
>  <code> (BTB 05477)
BTB 05477

>  <MOLFORMULA> (BTB 05477)
C18 H14 F3 N O5

>  <MOLWEIGHT> (BTB 05477)
3.813050000000000e+002

>  <product_name> (BTB 05477)
6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-4H-3,1-benzoxazin-4-one

>  <c_log_p> (BTB 05477)
3.619000000000000e+000

>  <h_bond_donors> (BTB 05477)
0.000000000000000e+000

>  <rotatable_bonds> (BTB 05477)
4.000000000000000e+000

>  <h_bond_acceptors> (BTB 05477)
6.000000000000000e+000

>  <Parent_smiles> (BTB 05477)
COc1cc2c(=O)oc(nc2c(OC)c1OC)c3cccc(c3)C(F)(F)F

>  <AqSol> (BTB 05477)
Good

>  <HIA> (BTB 05477)
Good

>  <BBB> (BTB 05477)
BBB+

>  <ACD_Code> (BTB 05477)
MFCD00117091

$$$$

  -ISIS-  08230611132D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.6667   -1.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -1.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125    0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583    1.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    1.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -1.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750    1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7 15  2  0  0  0  0
  8  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 11  8  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <code> (BTB 03826)
BTB 03826

>  <MOLFORMULA> (BTB 03826)
C11 H9 Cl N2 O

>  <MOLWEIGHT> (BTB 03826)
2.206580000000000e+002

>  <product_name> (BTB 03826)
6-(4-chlorophenoxy)pyridin-3-amine

>  <c_log_p> (BTB 03826)
3.062001000000000e+000

>  <h_bond_donors> (BTB 03826)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 03826)
2.000000000000000e+000

>  <h_bond_acceptors> (BTB 03826)
2.000000000000000e+000

>  <Parent_smiles> (BTB 03826)
Nc1ccc(Oc2ccc(Cl)cc2)nc1

>  <AqSol> (BTB 03826)
Good

>  <HIA> (BTB 03826)
Good

>  <BBB> (BTB 03826)
BBB+/-

>  <ACD_Code> (BTB 03826)
MFCD00052646

$$$$

  -ISIS-  08230611132D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.9958    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -0.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083   -0.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    1.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    2.3083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   -2.3208    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667    2.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    2.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417    2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14 16  2  0  0  0  0
 15  5  2  0  0  0  0
 16  6  1  0  0  0  0
 14 15  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <code> (BTB 03828)
BTB 03828

>  <MOLFORMULA> (BTB 03828)
C11 H8 Cl2 N2 O

>  <MOLWEIGHT> (BTB 03828)
2.551030000000000e+002

>  <product_name> (BTB 03828)
6-(2,6-dichlorophenoxy)pyridin-3-amine

>  <c_log_p> (BTB 03828)
3.580000000000000e+000

>  <h_bond_donors> (BTB 03828)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 03828)
2.000000000000000e+000

>  <h_bond_acceptors> (BTB 03828)
2.000000000000000e+000

>  <Parent_smiles> (BTB 03828)
Nc1ccc(Oc2c(Cl)cccc2Cl)nc1

>  <AqSol> (BTB 03828)
Good

>  <HIA> (BTB 03828)
Good

>  <BBB> (BTB 03828)
BBB+

>  <ACD_Code> (BTB 03828)
MFCD00052644

$$$$

  -ISIS-  08230611132D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.2417   -0.0042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0875   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -3.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4250   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625   -1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    0.5708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4500   -0.6958    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042   -1.5917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4250   -1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042    2.3167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -2.3042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    2.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    2.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    3.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  3  0  0  0  0
  7  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9 10  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 13  1  1  0  0  0  0
 14  1  1  0  0  0  0
 15  1  1  0  0  0  0
 16 18  1  0  0  0  0
 17  8  1  0  0  0  0
 18 12  2  0  0  0  0
 19 16  1  0  0  0  0
 20  7  2  0  0  0  0
 21 22  2  0  0  0  0
 22 20  1  0  0  0  0
 21  9  1  0  0  0  0
 16 11  2  0  0  0  0
M  END
>  <code> (AW 00576)
AW 00576

>  <MOLFORMULA> (AW 00576)
C16 H8 Cl2 F3 N

>  <MOLWEIGHT> (AW 00576)
3.421460000000000e+002

>  <product_name> (AW 00576)
3-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]acrylonitrile

>  <c_log_p> (AW 00576)
5.733400000000001e+000

>  <h_bond_donors> (AW 00576)
0.000000000000000e+000

>  <rotatable_bonds> (AW 00576)
3.000000000000000e+000

>  <h_bond_acceptors> (AW 00576)
1.000000000000000e+000

>  <Parent_smiles> (AW 00576)
FC(F)(F)c1cccc(c1)C(=Cc2ccc(Cl)cc2Cl)C#N

>  <AqSol> (AW 00576)
Good

>  <HIA> (AW 00576)
Good

>  <BBB> (AW 00576)
BBB+

>  <ACD_Code> (AW 00576)
MFCD01311905

$$$$

  -ISIS-  08230611132D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0875    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -0.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -0.3792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4167   -0.4000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.5833    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    1.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375   -1.0833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4250    0.1917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750   -1.9708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833   -1.9292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4208   -2.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  5  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15  6  2  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 14  5  2  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <code> (AW 00577)
AW 00577

>  <MOLFORMULA> (AW 00577)
C10 H12 F3 N3 O

>  <MOLWEIGHT> (AW 00577)
2.472190000000000e+002

>  <product_name> (AW 00577)
1-[4-(trifluoromethyl)-2-pyrimidinyl]-4-piperidinol

>  <c_log_p> (AW 00577)
1.221500000000000e+000

>  <h_bond_donors> (AW 00577)
1.000000000000000e+000

>  <rotatable_bonds> (AW 00577)
1.000000000000000e+000

>  <h_bond_acceptors> (AW 00577)
3.000000000000000e+000

>  <Parent_smiles> (AW 00577)
c1(N2CCC(CC2)O)nc(ccn1)C(F)(F)F

>  <AqSol> (AW 00577)
Good

>  <HIA> (AW 00577)
Good

>  <BBB> (AW 00577)
BBB+/-

>  <ACD_Code> (AW 00577)
MFCD01311906

$$$$

  -ISIS-  08230611132D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.3292   -3.3083    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -3.3375   -1.0042    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.9917   -2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -2.5375    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6625   -2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667   -0.2250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2542   -4.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -4.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375   -2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667    1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958   -3.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3292   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3292   -2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667   -0.2333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3292   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3292   -3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6667   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667    4.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6667   -2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  3  1  1  0  0  0  0
  4 11  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  2  0  0  0  0
  8  1  2  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 11  3  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  1  0  0  0  0
 14  5  2  0  0  0  0
 15  5  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 13  2  0  0  0  0
 25 12  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 22  2  0  0  0  0
 29 23  2  0  0  0  0
 30 26  2  0  0  0  0
 31 28  1  0  0  0  0
 18 20  2  0  0  0  0
  9  2  1  0  0  0  0
 31 27  2  0  0  0  0
 30 29  1  0  0  0  0
M  END
>  <code> (KM 09920)
KM 09920

>  <MOLFORMULA> (KM 09920)
C25 H27 F N2 O2 S

>  <MOLWEIGHT> (KM 09920)
4.385640000000001e+002

>  <product_name> (KM 09920)
1-benzhydryl-4-{2-[(4-fluorophenyl)sulfonyl]ethyl}piperazine

>  <c_log_p> (KM 09920)
4.735303000000001e+000

>  <h_bond_donors> (KM 09920)
0.000000000000000e+000

>  <rotatable_bonds> (KM 09920)
7.000000000000000e+000

>  <h_bond_acceptors> (KM 09920)
4.000000000000000e+000

>  <Parent_smiles> (KM 09920)
Fc1ccc(cc1)S(=O)(=O)CCN2CCN(CC2)C(c3ccccc3)c4ccccc4

>  <AqSol> (KM 09920)
Poor

>  <HIA> (KM 09920)
Good

>  <BBB> (KM 09920)
BBB+/-

>  <ACD_Code> (KM 09920)
MFCD00662224

$$$$

  -ISIS-  08230611132D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -3.3250   -0.3875    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -3.3125   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750   -2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    0.3958    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.6917   -2.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750   -4.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -4.2333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -5.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    1.9333    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.6500   -2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125    0.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625   -1.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500   -4.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   -5.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    4.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583    2.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    5.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583    4.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9 17  1  0  0  0  0
 10  2  2  0  0  0  0
 11  1  2  0  0  0  0
 12  1  2  0  0  0  0
 13  4  1  0  0  0  0
 14  4  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 23  1  0  0  0  0
  9 18  1  0  0  0  0
 16  6  1  0  0  0  0
  7  8  1  0  0  0  0
 24 22  2  0  0  0  0
M  END
>  <code> (KM 09923)
KM 09923

>  <MOLFORMULA> (KM 09923)
C16 H16 N4 O2 S2

>  <MOLWEIGHT> (KM 09923)
3.604600000000000e+002

>  <product_name> (KM 09923)
4-[(4-phenylpiperazino)sulfonyl]-2,1,3-benzothiadiazole

>  <c_log_p> (KM 09923)
2.511400000000000e+000

>  <h_bond_donors> (KM 09923)
0.000000000000000e+000

>  <rotatable_bonds> (KM 09923)
3.000000000000000e+000

>  <h_bond_acceptors> (KM 09923)
4.000000000000000e+000

>  <Parent_smiles> (KM 09923)
O=S(=O)(N1CCN(CC1)c2ccccc2)c3cccc4nsnc34

>  <AqSol> (KM 09923)
Good

>  <HIA> (KM 09923)
Good

>  <BBB> (KM 09923)
BBB+/-

>  <ACD_Code> (KM 09923)
MFCD00662227

$$$$

  -ISIS-  08230611132D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -4.9708   -0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0625    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -0.6333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    1.2792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583    0.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -0.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542   -0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0625    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708   -1.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  5  1  0  0  0  0
  4  1  1  0  0  0  0
  5 12  1  0  0  0  0
  6  2  2  0  0  0  0
  7 19  1  0  0  0  0
  8  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  2  0  0  0  0
 13  4  1  0  0  0  0
 14  1  2  0  0  0  0
 15  7  2  0  0  0  0
 16  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 13  6  1  0  0  0  0
 20 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <code> (KM 09928)
KM 09928

>  <MOLFORMULA> (KM 09928)
C14 H12 N2 O3 S

>  <MOLWEIGHT> (KM 09928)
2.883260000000000e+002

>  <product_name> (KM 09928)
N-(2-furylmethyl)-N'-(3-oxo-1,3-dihydroisobenzofuran-5-yl)thiourea

>  <c_log_p> (KM 09928)
2.456700000000000e+000

>  <h_bond_donors> (KM 09928)
2.000000000000000e+000

>  <rotatable_bonds> (KM 09928)
5.000000000000000e+000

>  <h_bond_acceptors> (KM 09928)
4.000000000000000e+000

>  <Parent_smiles> (KM 09928)
O=C1OCc2ccc(NC(=S)NCc3ccco3)cc12

>  <AqSol> (KM 09928)
Good

>  <HIA> (KM 09928)
Good

>  <BBB> (KM 09928)
BBB-

>  <ACD_Code> (KM 09928)
MFCD00662230

$$$$

  -ISIS-  08230611132D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -6.0292   -1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2750   -3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2958   -4.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    4.9125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -7.7083   -3.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583   -0.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5292   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2833    0.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0625    2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167    6.1042    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0833    3.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6708   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  3  1  0  0  0  0
  9  1  2  0  0  0  0
 10  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 10  2  0  0  0  0
 13 18  1  0  0  0  0
 14  3  2  0  0  0  0
 15 10  1  0  0  0  0
 16  5  2  0  0  0  0
 17 24  1  0  0  0  0
 18 26  2  0  0  0  0
 19 11  2  0  0  0  0
 20 15  2  0  0  0  0
 21  6  1  0  0  0  0
 22  6  1  0  0  0  0
 23  6  1  0  0  0  0
 24 28  2  0  0  0  0
 25 15  1  0  0  0  0
 26 34  1  0  0  0  0
 27 16  1  0  0  0  0
 28 26  1  0  0  0  0
 29 13  1  0  0  0  0
 30  5  1  0  0  0  0
 31 17  1  0  0  0  0
 32 25  1  0  0  0  0
 33  9  1  0  0  0  0
 34 32  1  0  0  0  0
 35 16  1  0  0  0  0
 36 29  1  0  0  0  0
 37 31  1  0  0  0  0
 38 30  2  0  0  0  0
 39 38  1  0  0  0  0
  7  4  1  0  0  0  0
 19 20  1  0  0  0  0
 39 35  2  0  0  0  0
 17 13  2  0  0  0  0
M  END
>  <code> (BTB 01974)
BTB 01974

>  <MOLFORMULA> (BTB 01974)
C28 H25 Cl F3 N3 O4

>  <MOLWEIGHT> (BTB 01974)
5.599690000000002e+002

>  <product_name> (BTB 01974)
N4-[2-[(3,4-dimethoxyphenethyl)amino]-5-(trifluoromethyl)phenyl]-3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamide

>  <c_log_p> (BTB 01974)
5.765499999999999e+000

>  <h_bond_donors> (BTB 01974)
2.000000000000000e+000

>  <rotatable_bonds> (BTB 01974)
9.000000000000000e+000

>  <h_bond_acceptors> (BTB 01974)
5.000000000000000e+000

>  <Parent_smiles> (BTB 01974)
COc1ccc(CCNc2ccc(cc2NC(=O)c3c(C)onc3c4ccccc4Cl)C(F)(F)F)cc1OC

>  <AqSol> (BTB 01974)
Poor

>  <HIA> (BTB 01974)
Good

>  <BBB> (BTB 01974)
BBB+

>  <ACD_Code> (BTB 01974)
MFCD00115855

$$$$

  -ISIS-  08230611132D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.5375   -1.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625   -0.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083   -1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083   -1.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -2.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375   -0.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4542   -3.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9208    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3708   -4.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    4.0417    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  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  8  4  1  0  0  0  0
  9 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11  4  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15 10  1  0  0  0  0
 16 21  1  0  0  0  0
 17 15  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  9  1  0  0  0  0
 22  5  2  0  0  0  0
 23  7  1  0  0  0  0
 24 13  2  0  0  0  0
 25 22  1  0  0  0  0
 26 25  2  0  0  0  0
  6  3  1  0  0  0  0
 26 24  1  0  0  0  0
 10  9  2  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <code> (BTB 01952)
BTB 01952

>  <MOLFORMULA> (BTB 01952)
C19 H15 Cl N2 O4

>  <MOLWEIGHT> (BTB 01952)
3.707900000000001e+002

>  <product_name> (BTB 01952)
N4-(4H-1,3-benzodioxin-6-yl)-3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamide

>  <c_log_p> (BTB 01952)
3.609200000000000e+000

>  <h_bond_donors> (BTB 01952)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 01952)
3.000000000000000e+000

>  <h_bond_acceptors> (BTB 01952)
5.000000000000000e+000

>  <Parent_smiles> (BTB 01952)
Cc1onc(c1C(=O)Nc2ccc3OCOCc3c2)c4ccccc4Cl

>  <AqSol> (BTB 01952)
Good

>  <HIA> (BTB 01952)
Good

>  <BBB> (BTB 01952)
BBB-

>  <ACD_Code> (BTB 01952)
MFCD00115851

$$$$

  -ISIS-  08230611132D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   -1.2458   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292    1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    0.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500    0.6750    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -6.4708    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9667    3.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7708   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8583   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9417   -3.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6 12  1  0  0  0  0
  7  1  2  0  0  0  0
  8  1  2  0  0  0  0
  9 21  1  0  0  0  0
 10 18  1  0  0  0  0
 11  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 14  2  2  0  0  0  0
 15 23  1  0  0  0  0
 16  3  1  0  0  0  0
 17  3  2  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 21 22  2  0  0  0  0
 22 11  1  0  0  0  0
 23  6  1  0  0  0  0
 24  5  1  0  0  0  0
 25  5  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 19 10  2  0  0  0  0
  6  9  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <code> (BTB 01953)
BTB 01953

>  <MOLFORMULA> (BTB 01953)
C21 H26 N2 O5 S

>  <MOLWEIGHT> (BTB 01953)
4.185109999999999e+002

>  <product_name> (BTB 01953)
N1-(4H-1,3-benzodioxin-6-yl)-4-[(dipropylamino)sulfonyl]benzamide

>  <c_log_p> (BTB 01953)
3.123301000000001e+000

>  <h_bond_donors> (BTB 01953)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 01953)
8.000000000000000e+000

>  <h_bond_acceptors> (BTB 01953)
5.000000000000000e+000

>  <Parent_smiles> (BTB 01953)
CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2ccc3OCOCc3c2

>  <AqSol> (BTB 01953)
Good

>  <HIA> (BTB 01953)
Good

>  <BBB> (BTB 01953)
BBB-

>  <ACD_Code> (BTB 01953)
MFCD00115852

$$$$

  -ISIS-  08230611132D

 21 22  0  0  0  0  0  0  0  0999 V2000
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   -3.2792   -0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6083   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   -0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    1.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708    2.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125   -2.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    2.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125    0.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -4.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    1.7875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125    4.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708    4.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    4.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -4.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -4.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7833   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 12  8  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17  9  2  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
  6  4  2  0  0  0  0
 18 12  1  0  0  0  0
M  END
>  <code> (BTB 01963)
BTB 01963

>  <MOLFORMULA> (BTB 01963)
C16 H18 F N O3

>  <MOLWEIGHT> (BTB 01963)
2.913200000000000e+002

>  <product_name> (BTB 01963)
N1-(3,4,5-trimethoxybenzyl)-3-fluoroaniline

>  <c_log_p> (BTB 01963)
2.635201000000000e+000

>  <h_bond_donors> (BTB 01963)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 01963)
6.000000000000000e+000

>  <h_bond_acceptors> (BTB 01963)
3.000000000000000e+000

>  <Parent_smiles> (BTB 01963)
COc1cc(CNc2cccc(F)c2)cc(OC)c1OC

>  <AqSol> (BTB 01963)
Good

>  <HIA> (BTB 01963)
Good

>  <BBB> (BTB 01963)
BBB+

>  <ACD_Code> (BTB 01963)
MFCD00111134

$$$$

  -ISIS-  08230611132D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -3.9958   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958   -1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708   -0.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417   -2.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708   -1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -0.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6708   -0.3792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 17  2  0  0  0  0
 17 10  1  0  0  0  0
 18 16  1  0  0  0  0
  5  4  1  0  0  0  0
 14  9  2  0  0  0  0
 18 12  2  0  0  0  0
M  END
>  <code> (BTB 01964)
BTB 01964

>  <MOLFORMULA> (BTB 01964)
C14 H12 F N O2

>  <MOLWEIGHT> (BTB 01964)
2.452520000000000e+002

>  <product_name> (BTB 01964)
N1-(1,3-benzodioxol-5-ylmethyl)-3-fluoroaniline

>  <c_log_p> (BTB 01964)
2.727800000000000e+000

>  <h_bond_donors> (BTB 01964)
1.000000000000000e+000

>  <rotatable_bonds> (BTB 01964)
3.000000000000000e+000

>  <h_bond_acceptors> (BTB 01964)
2.000000000000000e+000

>  <Parent_smiles> (BTB 01964)
Fc1cccc(NCc2ccc3OCOc3c2)c1

>  <AqSol> (BTB 01964)
Good

>  <HIA> (BTB 01964)
Good

>  <BBB> (BTB 01964)
BBB+

>  <ACD_Code> (BTB 01964)
MFCD00816877

$$$$

  -ISIS-  08230611132D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.9833    1.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    0.6875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    2.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    0.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    1.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    0.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5792   -3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9500   -4.6417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167    3.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542    2.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  7  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7 11  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
 10  8  2  0  0  0  0
 11 12  1  0  0  0  0
 12  1  1  0  0  0  0
 13  7  2  0  0  0  0
 14 16  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
 18 14  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
  5  6  2  0  0  0  0
 21 22  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <code> (MWP 00743)
MWP 00743

>  <MOLFORMULA> (MWP 00743)
C17 H12 Cl2 O2 S

>  <MOLWEIGHT> (MWP 00743)
3.512520000000000e+002

>  <product_name> (MWP 00743)
(3-methylbenzo[b]thiophen-2-yl)methyl 2,4-dichlorobenzoate

>  <c_log_p> (MWP 00743)
5.114601000000000e+000

>  <h_bond_donors> (MWP 00743)
0.000000000000000e+000

>  <rotatable_bonds> (MWP 00743)
4.000000000000000e+000

>  <h_bond_acceptors> (MWP 00743)
2.000000000000000e+000

>  <Parent_smiles> (MWP 00743)
Cc1c(COC(=O)c2ccc(Cl)cc2Cl)sc3ccccc13

>  <AqSol> (MWP 00743)
Poor

>  <HIA> (MWP 00743)
Good

>  <BBB> (MWP 00743)
BBB+

>  <ACD_Code> (MWP 00743)
MFCD00107346

$$$$

  -ISIS-  08230611132D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.4750    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -0.3875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9750    1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    0.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4583   -2.5042    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167    2.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4583    1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4583    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 18  1  0  0  0  0
 13  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19  4  2  0  0  0  0
 20  5  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
  5  4  1  0  0  0  0
 22 21  2  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <code> (MWP 00729)
MWP 00729

>  <MOLFORMULA> (MWP 00729)
C18 H14 F N O S

>  <MOLWEIGHT> (MWP 00729)
3.113790000000000e+002

>  <product_name> (MWP 00729)
N1-(4-fluorophenyl)-3-(3-methylbenzo[b]thiophen-2-yl)acrylamide

>  <c_log_p> (MWP 00729)
3.881200000000000e+000

>  <h_bond_donors> (MWP 00729)
1.000000000000000e+000

>  <rotatable_bonds> (MWP 00729)
4.000000000000000e+000

>  <h_bond_acceptors> (MWP 00729)
1.000000000000000e+000

>  <Parent_smiles> (MWP 00729)
Cc1c(C=CC(=O)Nc2ccc(F)cc2)sc3ccccc13

>  <AqSol> (MWP 00729)
Good

>  <HIA> (MWP 00729)
Good

>  <BBB> (MWP 00729)
BBB+

>  <ACD_Code> (MWP 00729)
MFCD00107262

$$$$

  -ISIS-  08230611132D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.4917    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417   -0.3917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042    1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9958    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125    0.3667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -1.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542   -1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2542    2.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2542   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5042   -2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5042    1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5042    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 13 16  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18  4  2  0  0  0  0
 19  5  2  0  0  0  0
 20 13  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
  5  4  1  0  0  0  0
 22 21  2  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <code> (MWP 00733)
MWP 00733

>  <MOLFORMULA> (MWP 00733)
C19 H16 O S2

>  <MOLWEIGHT> (MWP 00733)
3.244660000000000e+002

>  <product_name> (MWP 00733)
4-methylphenyl 3-(3-methylbenzo[b]thiophen-2-yl)prop-2-enethioate

>  <c_log_p> (MWP 00733)
5.202200000000000e+000

>  <h_bond_donors> (MWP 00733)
0.000000000000000e+000

>  <rotatable_bonds> (MWP 00733)
5.000000000000000e+000

>  <h_bond_acceptors> (MWP 00733)
1.000000000000000e+000

>  <Parent_smiles> (MWP 00733)
Cc1c(C=CC(=O)Sc2ccc(C)cc2)sc3ccccc13

>  <AqSol> (MWP 00733)
Poor

>  <HIA> (MWP 00733)
Good

>  <BBB> (MWP 00733)
BBB+

>  <ACD_Code> (MWP 00733)
MFCD00107285

$$$$
