-1.92
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    2.5403    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -0.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    0.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <CdId>
898

>  <Mol Weight>
130.1849

>  <Formula>
C7H14O2

>  <LogS>
-1.92

$$$$
-1.85
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
   -0.2977   -1.3406    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4168   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    1.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   -0.9281    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7266    0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  2   1  -1  11  -1
M  END
>  <CdId>
1170

>  <Mol Weight>
165.103

>  <Formula>
C7H3NO4

>  <LogS>
-1.85

$$$$
-5.24
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
986

>  <Mol Weight>
114.2285

>  <Formula>
C8H18

>  <LogS>
-5.24

$$$$
-7.66
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    0.1588   -2.9333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -2.1083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    0.3667    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    2.8417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    2.0167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    0.3667    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
  9 17  4  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <CdId>
888

>  <Mol Weight>
360.878

>  <Formula>
C12H4Cl6

>  <LogS>
-7.66

$$$$
-0.11
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <CdId>
690

>  <Mol Weight>
128.985

>  <Formula>
C3H6Cl2O

>  <LogS>
-0.11

$$$$
0.08
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
   -0.9093   -1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -0.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5196   -1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  6 11  4  0  0  0  0
M  CHG  1   4  -1
M  END
>  <CdId>
1056

>  <Mol Weight>
151.1394

>  <Formula>
C8H7O3

>  <LogS>
0.08

$$$$
-4.23
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
   -1.0320   -0.7792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465    0.4583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    1.2833    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3969    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    0.0458    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -1.1917    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <CdId>
713

>  <Mol Weight>
226.316

>  <Formula>
C4HCl5

>  <LogS>
-4.23

$$$$
-2.17
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
    0.3847   -3.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -2.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -1.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    1.5231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    1.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    1.5231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    2.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  4  0  0  0  0
 12 13  4  0  0  0  0
  4 13  4  0  0  0  0
M  END
>  <CdId>
1460

>  <Mol Weight>
180.2038

>  <Formula>
C9H12N2O2

>  <LogS>
-2.17

$$$$
-4.26
  Marvin  04201017302D          

 20 22  0  0  0  0            999 V2000
   -1.2146    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    0.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -1.5675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    2.1450    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2143    2.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    2.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
  4 17  1  0  0  0  0
 12 17  4  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  1  18   1
M  END
>  <CdId>
1577

>  <Mol Weight>
285.427

>  <Formula>
C17H21N2S

>  <LogS>
-4.26

$$$$
0.44
  Marvin  04201017302D          

 11 10  0  0  0  0            999 V2000
    2.3921    0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472   -0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824    0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    1.2070    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3833    0.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257   -0.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -1.5673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7265   -0.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  2   7  -1  10  -1
M  END
>  <CdId>
624

>  <Mol Weight>
158.1519

>  <Formula>
C7H10O4

>  <LogS>
0.44

$$$$
-7.83
  Marvin  04201017302D          

 16 18  0  0  0  0            999 V2000
    2.8579   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  7 13  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  4  0  0  0  0
 15 16  4  0  0  0  0
  2 16  4  0  0  0  0
M  END
>  <CdId>
1294

>  <Mol Weight>
253.081

>  <Formula>
C12H6Cl2O2

>  <LogS>
-7.83

$$$$
-2.03
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <CdId>
862

>  <Mol Weight>
92.567

>  <Formula>
C4H9Cl

>  <LogS>
-2.03

$$$$
-0.02
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
    0.5872   -1.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651   -0.8625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9833   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   -1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515   -1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -0.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    1.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823    0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024    0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    1.5830    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7368    0.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  2   2   1  12  -1
M  END
>  <CdId>
928

>  <Mol Weight>
185.2203

>  <Formula>
C9H15NO3

>  <LogS>
-0.02

$$$$
-5.31
  Marvin  04201017302D          

 14 16  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  1 14  1  0  0  0  0
  9 14  4  0  0  0  0
M  END
>  <CdId>
1515

>  <Mol Weight>
184.1907

>  <Formula>
C12H8O2

>  <LogS>
-5.31

$$$$
-1.67
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
    1.1312   -2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -1.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -0.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -0.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  7 12  4  0  0  0  0
M  END
>  <CdId>
116

>  <Mol Weight>
164.2044

>  <Formula>
C9H12N2O

>  <LogS>
-1.67

$$$$
-2.13
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
    1.0992   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    2.6654    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -2.2846    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0992   -2.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  4  0  0  0  0
  4 10  4  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  1  12  -1
M  END
>  <CdId>
142

>  <Mol Weight>
199.611

>  <Formula>
C9H8ClO3

>  <LogS>
-2.13

$$$$
0.74
  Marvin  04201017302D          

 12 11  0  0  0  0            999 V2000
    2.5006    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <CdId>
33

>  <Mol Weight>
180.1559

>  <Formula>
C6H12O6

>  <LogS>
0.74

$$$$
-0.94
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <CdId>
1361

>  <Mol Weight>
112.1696

>  <Formula>
C7H12O

>  <LogS>
-0.94

$$$$
-3.8
  Marvin  04201017302D          

 22 24  0  0  0  0            999 V2000
    3.3536    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187    1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957   -0.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477   -0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    0.8063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0128   -0.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 10 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
M  CHG  1  18  -1
M  END
>  <CdId>
1270

>  <Mol Weight>
301.4431

>  <Formula>
C20H29O2

>  <LogS>
-3.8

$$$$
-4.41
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
    0.5954   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  4  0  0  0  0
 10 11  4  0  0  0  0
  3 11  4  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <CdId>
1424

>  <Mol Weight>
207.054

>  <Formula>
C8H8Cl2O2

>  <LogS>
-4.41

$$$$
-3.85
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
    0.0000   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <CdId>
1601

>  <Mol Weight>
98.1861

>  <Formula>
C7H14

>  <LogS>
-3.85

$$$$
-1.63
  Marvin  04201017302D          

 10  9  0  0  0  0            999 V2000
    0.5775    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <CdId>
1303

>  <Mol Weight>
142.1956

>  <Formula>
C8H14O2

>  <LogS>
-1.63

$$$$
-2.34
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    1.6175   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    2.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999    0.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -1.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459   -1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 11 16  4  0  0  0  0
M  END
>  <CdId>
749

>  <Mol Weight>
217.2637

>  <Formula>
C13H15NO2

>  <LogS>
-2.34

$$$$
-2.4
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
   -0.2062    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
>  <CdId>
1271

>  <Mol Weight>
82.1436

>  <Formula>
C6H10

>  <LogS>
-2.4

$$$$
-1.85
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    2.8579    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <CdId>
192

>  <Mol Weight>
130.2279

>  <Formula>
C8H18O

>  <LogS>
-1.85

$$$$
-3.28
  Marvin  04201017302D          

 21 25  0  0  0  0            999 V2000
   -0.0562    2.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005    1.5426    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2432    1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -0.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338   -1.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   -2.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550    0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269   -0.6659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  5  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
  8 20  4  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  1   2   1
M  END
>  <CdId>
1042

>  <Mol Weight>
286.3456

>  <Formula>
C17H20NO3

>  <LogS>
-3.28

$$$$
-3.8
  Marvin  04201017302D          

 21 23  0  0  0  0            999 V2000
    2.0575   -0.8542    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0575   -0.0292    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7719    0.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    1.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    1.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496    2.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    0.0525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521   -1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -2.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -2.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410   -1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285   -0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 14 19  4  0  0  0  0
 13 20  1  0  0  0  0
  7 20  4  0  0  0  0
 20 21  4  0  0  0  0
  4 21  4  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
>  <CdId>
233

>  <Mol Weight>
281.2661

>  <Formula>
C15H11N3O3

>  <LogS>
-3.8

$$$$
-3.59
  Marvin  04201017302D          

 21 22  0  0  0  0            999 V2000
   -1.6538   -0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    0.2386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477    1.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477    2.1031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398   -0.3745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733    0.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -0.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -2.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683   -2.8269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192   -0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
  5 10  4  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  4  0  0  0  0
 15 21  4  0  0  0  0
M  END
>  <CdId>
1545

>  <Mol Weight>
309.341

>  <Formula>
C13H15N3O4S

>  <LogS>
-3.59

$$$$
-4.71
  Marvin  04201017302D          

 24 27  0  0  0  0            999 V2000
    1.8378   -2.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   -1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -1.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -0.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -1.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    1.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    1.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    1.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5049   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -1.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <CdId>
844

>  <Mol Weight>
330.4611

>  <Formula>
C21H30O3

>  <LogS>
-4.71

$$$$
-6.7
  Marvin  04201017302D          

 20 23  0  0  0  0            999 V2000
    1.0363    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951    0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3806   -0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -1.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628   -1.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   -0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   -0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483    0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797   -0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346    1.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <CdId>
669

>  <Mol Weight>
274.4409

>  <Formula>
C19H30O

>  <LogS>
-6.7

$$$$
-3.74
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.5851    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213    0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <CdId>
425

>  <Mol Weight>
86.1754

>  <Formula>
C6H14

>  <LogS>
-3.74

$$$$
-3.26
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
    0.7694   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694   -1.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -1.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    1.4279    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    1.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -0.2221    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
  5 12  4  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <CdId>
1261

>  <Mol Weight>
220.053

>  <Formula>
C8H7Cl2NO2

>  <LogS>
-3.26

$$$$
1.11
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
   -0.2062    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
>  <CdId>
737

>  <Mol Weight>
87.1204

>  <Formula>
C4H9NO

>  <LogS>
1.11

$$$$
-2.59
  Marvin  04201017302D          

  6  6  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <CdId>
925

>  <Mol Weight>
82.1436

>  <Formula>
C6H10

>  <LogS>
-2.59

$$$$
-4.11
  Marvin  04201017302D          

 28 32  0  0  0  0            999 V2000
    3.7863   -1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718   -1.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   -1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   -0.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -0.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -0.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438   -1.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -2.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429   -1.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429   -2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -2.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409    1.3689    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2478    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859    2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731    1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800    1.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    1.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571    1.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771    0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181    0.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 11  4  0  0  0  0
 11 12  4  0  0  0  0
  3 12  4  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  4  0  0  0  0
 26 27  4  0  0  0  0
 27 28  4  0  0  0  0
 15 28  1  0  0  0  0
 20 28  4  0  0  0  0
M  CHG  1  16   1
M  END
>  <CdId>
30

>  <Mol Weight>
384.4025

>  <Formula>
C21H22NO6

>  <LogS>
-4.11

$$$$
-2.31
  Marvin  04201017302D          

 10  9  0  0  0  0            999 V2000
    2.9431   -0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041    0.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530   -0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -0.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    0.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <CdId>
1008

>  <Mol Weight>
144.2114

>  <Formula>
C8H16O2

>  <LogS>
-2.31

$$$$
-1.25
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.0000   -1.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  2  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  2  0  0  0  0
  8 10  4  0  0  0  0
  2 10  4  0  0  0  0
M  END
>  <CdId>
999

>  <Mol Weight>
142.0697

>  <Formula>
C4H2N2O4

>  <LogS>
-1.25

$$$$
-0.62
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
   -0.8839   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <CdId>
1009

>  <Mol Weight>
102.1748

>  <Formula>
C6H14O

>  <LogS>
-0.62

$$$$
-2.59
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
    1.7862   -3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  4  0  0  0  0
  7 13  4  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <CdId>
1544

>  <Mol Weight>
194.2701

>  <Formula>
C12H18O2

>  <LogS>
-2.59

$$$$
0.58
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
    1.0716    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
>  <CdId>
1114

>  <Mol Weight>
58.0791

>  <Formula>
C3H6O

>  <LogS>
0.58

$$$$
-4
  Marvin  04201017302D          

 29 32  0  0  0  0            999 V2000
    4.0975   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513   -1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -2.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -2.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -1.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572    0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564    2.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853    2.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    2.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853    0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564    0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -0.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <CdId>
579

>  <Mol Weight>
402.4807

>  <Formula>
C23H30O6

>  <LogS>
-4.0

$$$$
-2.23
  Marvin  04201017302D          

 11 12  0  0  0  0            999 V2000
    1.7520   -0.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375    0.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230    1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   -0.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -0.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -0.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  6 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
M  STY  1   1 DAT
M  SAL   1  1   8
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  END
>  <CdId>
706

>  <Mol Weight>
152.1109

>  <Formula>
C5H4N4O2

>  <LogS>
-2.23

$$$$
-1.13
  Marvin  04201017302D          

 20 21  0  0  0  0            999 V2000
    1.3932   -2.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932   -2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    0.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -0.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647    2.9081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    1.6706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936    0.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
>  <CdId>
1140

>  <Mol Weight>
281.3474

>  <Formula>
C15H23NO4

>  <LogS>
-1.13

$$$$
-4.74
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
   -2.0564   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   -0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193    0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <CdId>
97

>  <Mol Weight>
112.2126

>  <Formula>
C8H16

>  <LogS>
-4.74

$$$$
0.1
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
   -1.3872    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845    1.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -0.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    0.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865   -0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577   -0.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    0.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <CdId>
1089

>  <Mol Weight>
117.1463

>  <Formula>
C5H11NO2

>  <LogS>
0.1

$$$$
-6.235
  Marvin  04201017302D          

 19 23  0  0  0  0            999 V2000
   -1.8662    0.2421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -1.2462    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338   -1.7829    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    0.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832    1.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    0.8237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862   -0.5766    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7660   -1.1789    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <CdId>
1096

>  <Mol Weight>
380.909

>  <Formula>
C12H8Cl6O

>  <LogS>
-6.235

$$$$
1.14
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
   -0.2858   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  CHG  1   5   1
M  END
>  <CdId>
340

>  <Mol Weight>
74.1448

>  <Formula>
C4H12N

>  <LogS>
1.14

$$$$
-5.3
  Marvin  04201017302D          

 24 26  0  0  0  0            999 V2000
   -2.3816    2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    2.4406    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6671    3.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.0344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -1.6844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072    0.6801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -0.7488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.3781    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
  7 20  1  0  0  0  0
 15 20  4  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  CHG  1   2   1
M  END
>  <CdId>
208

>  <Mol Weight>
353.425

>  <Formula>
C18H20F3N2S

>  <LogS>
-5.3

$$$$
-1.46
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <CdId>
508

>  <Mol Weight>
104.174

>  <Formula>
C3H8N2S

>  <LogS>
-1.46

$$$$
-5.22
  Marvin  04201017302D          

 23 24  0  0  0  0            999 V2000
    0.6834   -2.1163    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0311   -2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -1.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311   -0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    0.3587    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    1.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    2.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    3.6587    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    0.3587    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600   -0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311   -3.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -3.7663    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6834   -3.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 10 17  4  0  0  0  0
  8 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
  4 20  4  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  CHG  2   1   1  22  -1
M  END
>  <CdId>
587

>  <Mol Weight>
650.9735

>  <Formula>
C15H12I3NO4

>  <LogS>
-5.22

$$$$
-0.19
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.5851    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.7651    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2213    0.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  CHG  1   5  -1
M  END
>  <CdId>
929

>  <Mol Weight>
87.0972

>  <Formula>
C4H7O2

>  <LogS>
-0.19

$$$$
-2.07
  Marvin  04201017302D          

 13 15  0  0  0  0            999 V2000
    0.0036   -1.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885   -0.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939   -0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    0.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530    1.1246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    1.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    0.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163   -0.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    0.0447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530   -0.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  8 12  4  0  0  0  0
 12 13  4  0  0  0  0
  2 13  4  0  0  0  0
  6 13  4  0  0  0  0
M  END
>  <CdId>
711

>  <Mol Weight>
189.237

>  <Formula>
C9H7N3S

>  <LogS>
-2.07

$$$$
-2.92
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
   -0.2977   -1.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   -0.9281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <CdId>
1618

>  <Mol Weight>
164.1613

>  <Formula>
C8H8N2O2

>  <LogS>
-2.92

$$$$
-3.16
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
    0.3811   -2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -0.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -0.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    2.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  9 14  4  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <CdId>
165

>  <Mol Weight>
208.2536

>  <Formula>
C12H16O3

>  <LogS>
-3.16

$$$$
-2.39
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    2.8579    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <CdId>
337

>  <Mol Weight>
130.2279

>  <Formula>
C8H18O

>  <LogS>
-2.39

$$$$
-3.31
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.1588   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  2  9  4  0  0  0  0
M  END
>  <CdId>
262

>  <Mol Weight>
120.1916

>  <Formula>
C9H12

>  <LogS>
-3.31

$$$$
-2.74
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <CdId>
1070

>  <Mol Weight>
170.921

>  <Formula>
C2Cl2F4

>  <LogS>
-2.74

$$$$
-0.74
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.6252   -1.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -1.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
M  END
>  <CdId>
409

>  <Mol Weight>
109.1259

>  <Formula>
C6H7NO

>  <LogS>
-0.74

$$$$
-4.43
  Marvin  04201017302D          

 26 28  0  0  0  0            999 V2000
    0.1575   -2.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -2.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -1.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -0.3639    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3083    0.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061    0.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061    1.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    1.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    2.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    3.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    4.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    4.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    5.4111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061    4.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061    3.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -1.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967   -2.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -4.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -4.7375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832   -4.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -3.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  4  0  0  0  0
 11 17  4  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  4  0  0  0  0
 20 26  4  0  0  0  0
M  CHG  1   5   1
M  END
>  <CdId>
757

>  <Mol Weight>
376.872

>  <Formula>
C21H24ClFNO2

>  <LogS>
-4.43

$$$$
-2.99
  Marvin  04201017302D          

 27 30  0  0  0  0            999 V2000
    0.5700    2.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700    1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8589    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552   -1.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728   -2.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406   -1.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -2.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8002   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5700   -0.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -1.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134    1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279    1.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
  2 27  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
>  <CdId>
394

>  <Mol Weight>
374.4706

>  <Formula>
C22H30O5

>  <LogS>
-2.99

$$$$
-3.68
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <CdId>
257

>  <Mol Weight>
86.1754

>  <Formula>
C6H14

>  <LogS>
-3.68

$$$$
-2.81
  Marvin  04201017302D          

 19 20  0  0  0  0            999 V2000
    0.9089   -2.0299    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7158   -1.8584    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2679   -2.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708   -1.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554   -0.8188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708    0.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858   -0.4063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608   -0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608    1.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767    0.3082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    1.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517    1.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517    0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  4  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 14 19  4  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
>  <CdId>
177

>  <Mol Weight>
260.2487

>  <Formula>
C12H12N4O3

>  <LogS>
-2.81

$$$$
-2.48
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
   -1.5310   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -0.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -2.0036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  9 14  4  0  0  0  0
M  END
>  <CdId>
1078

>  <Mol Weight>
211.688

>  <Formula>
C11H14ClNO

>  <LogS>
-2.48

$$$$
-2.68
  Marvin  04201017302D          

 14 16  0  0  0  0            999 V2000
   -1.8882   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    0.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    0.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  1  6  4  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  4 14  4  0  0  0  0
  9 14  4  0  0  0  0
M  END
>  <CdId>
223

>  <Mol Weight>
180.2053

>  <Formula>
C12H8N2

>  <LogS>
-2.68

$$$$
-4.28
  Marvin  04201017302D          

 29 33  0  0  0  0            999 V2000
   -0.0017   -2.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -2.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0017   -1.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -1.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -1.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -1.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0017   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 28  1  0  0  0  0
 20 29  1  0  0  0  0
  5 29  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <CdId>
319

>  <Mol Weight>
416.573

>  <Formula>
C24H32O4S

>  <LogS>
-4.28

$$$$
-2.33
  Marvin  04201017302D          

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
M  END
>  <CdId>
596

>  <Mol Weight>
28.0532

>  <Formula>
C2H4

>  <LogS>
-2.33

$$$$
-2.82
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
   -1.0320   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -1.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320    0.1375    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3175    0.5500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    1.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950   -0.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    2.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465   -1.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  4  0  0  0  0
 10 16  4  0  0  0  0
  5 17  4  0  0  0  0
 17 18  4  0  0  0  0
  2 18  4  0  0  0  0
M  CHG  1   6  -1
M  END
>  <CdId>
1345

>  <Mol Weight>
263.296

>  <Formula>
C11H11N4O2S

>  <LogS>
-2.82

$$$$
-1.77
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    1.1432   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
M  END
>  <CdId>
154

>  <Mol Weight>
152.217

>  <Formula>
C7H8N2S

>  <LogS>
-1.77

$$$$
-1.52
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
   -1.3485   -0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    0.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <CdId>
1374

>  <Mol Weight>
116.1583

>  <Formula>
C6H12O2

>  <LogS>
-1.52

$$$$
-3.12
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
   -1.2758   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  2  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  9 14  4  0  0  0  0
M  END
>  <CdId>
152

>  <Mol Weight>
182.2179

>  <Formula>
C13H10O

>  <LogS>
-3.12

$$$$
-2.15
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.5846   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    1.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    1.2750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    0.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  2  0  0  0  0
  9 11  4  0  0  0  0
  4 11  4  0  0  0  0
M  STY  2   1 DAT   2 DAT
M  SAL   1  1   8
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  SAL   2  1  11
M  SDT   2 MRV_IMPLICIT_H                                        
M  SDD   2     0.0000    0.0000    DR    ALL  0       0  
M  SED   2 IMPL_H1
M  END
>  <CdId>
1597

>  <Mol Weight>
171.24

>  <Formula>
C7H11N2OS

>  <LogS>
-2.15

$$$$
-1.14
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.5469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.9281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.3094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
M  STY  1   1 DAT
M  SAL   1  1   5
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  END
>  <CdId>
760

>  <Mol Weight>
112.1099

>  <Formula>
C4H6N3O

>  <LogS>
-1.14

$$$$
-2.86
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
   -0.1099   -2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -1.9356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099   -0.6981    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1099    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    1.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    2.6019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  4  0  0  0  0
  6 12  4  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  1   5   1
M  END
>  <CdId>
1598

>  <Mol Weight>
197.685

>  <Formula>
C10H14ClN2

>  <LogS>
-2.86

$$$$
-2.64
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
   -2.1159   -0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -0.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891    0.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700   -0.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496   -0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <CdId>
981

>  <Mol Weight>
96.1702

>  <Formula>
C7H12

>  <LogS>
-2.64

$$$$
-3.69
  Marvin  04201017302D          

 28 31  0  0  0  0            999 V2000
    0.7138    1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726    0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581    0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564    0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708    0.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922    0.0079    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853   -1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998   -1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142   -1.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998   -0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853   -0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726   -0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671    0.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    1.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    1.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    2.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    1.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    2.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <CdId>
1211

>  <Mol Weight>
394.4339

>  <Formula>
C21H27FO6

>  <LogS>
-3.69

$$$$
-4.36
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
   -0.8839   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <CdId>
64

>  <Mol Weight>
100.2019

>  <Formula>
C7H16

>  <LogS>
-4.36

$$$$
-5.54
  Marvin  04201017302D          

 26 28  0  0  0  0            999 V2000
    3.0493   -1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -1.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   -0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -0.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    0.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510    1.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    2.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080    2.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    2.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    3.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981    3.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    3.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031   -0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481   -2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -2.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -1.9611    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9100   -3.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   -1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 12 17  4  0  0  0  0
  7 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  4  0  0  0  0
  6 25  4  0  0  0  0
 25 26  4  0  0  0  0
  3 26  4  0  0  0  0
M  CHG  1  23  -1
M  END
>  <CdId>
457

>  <Mol Weight>
348.3719

>  <Formula>
C21H18NO4

>  <LogS>
-5.54

$$$$
0.38
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.9281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
M  END
>  <CdId>
197

>  <Mol Weight>
107.1531

>  <Formula>
C7H9N

>  <LogS>
0.38

$$$$
-3.88
  Marvin  04201017302D          

 22 24  0  0  0  0            999 V2000
    4.3535    1.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    0.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    1.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -0.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935    0.5851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935   -0.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345   -1.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634    0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
 13 14  4  0  0  0  0
  6 14  4  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 17 22  4  0  0  0  0
M  STY  1   1 DAT
M  SAL   1  1  14
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  END
>  <CdId>
477

>  <Mol Weight>
295.2927

>  <Formula>
C16H13N3O3

>  <LogS>
-3.88

$$$$
-0.29
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.7939   -1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -0.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <CdId>
194

>  <Mol Weight>
124.1372

>  <Formula>
C7H8O2

>  <LogS>
-0.29

$$$$
-3.11
  Marvin  04201017302D          

 26 29  0  0  0  0            999 V2000
    0.7783    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370    0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    0.9406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225   -0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225   -1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -1.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -1.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353   -1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498   -1.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353   -0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370   -0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333    1.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509    2.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    2.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <CdId>
514

>  <Mol Weight>
360.444

>  <Formula>
C21H28O5

>  <LogS>
-3.11

$$$$
-2.3
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
    0.0000   -1.4143    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <CdId>
672

>  <Mol Weight>
163.056

>  <Formula>
C6H11Br

>  <LogS>
-2.3

$$$$
-1.62
  Marvin  04201017302D          

 14 13  0  0  0  0            999 V2000
    3.0110    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -0.0295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820    1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531    0.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -1.2670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -0.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <CdId>
104

>  <Mol Weight>
218.316

>  <Formula>
C9H18N2O2S

>  <LogS>
-1.62

$$$$
-0.96
  Marvin  04201017302D          

  6  6  0  0  0  0            999 V2000
   -1.2723    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <CdId>
1139

>  <Mol Weight>
84.1164

>  <Formula>
C5H8O

>  <LogS>
-0.96

$$$$
-4.33
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
921

>  <Mol Weight>
112.2126

>  <Formula>
C8H16

>  <LogS>
-4.33

$$$$
-2.28
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
    0.7145   -1.5813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1688    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  2  0  0  0  0
  8 10  4  0  0  0  0
 10 11  4  0  0  0  0
  4 11  4  0  0  0  0
 11 12  2  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
>  <CdId>
429

>  <Mol Weight>
171.0678

>  <Formula>
C4HN3O5

>  <LogS>
-2.28

$$$$
-1.89
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.1908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <CdId>
852

>  <Mol Weight>
147.431

>  <Formula>
C3H5Cl3

>  <LogS>
-1.89

$$$$
-5.72
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
    1.5174   -0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -0.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -1.2306    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326   -1.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -1.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -0.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    1.6569    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    2.4819    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635    0.0069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  4  0  0  0  0
  8 15  4  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <CdId>
150

>  <Mol Weight>
321.545

>  <Formula>
C8H8Cl3O3PS

>  <LogS>
-5.72

$$$$
-2.68
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <CdId>
938

>  <Mol Weight>
82.1436

>  <Formula>
C6H10

>  <LogS>
-2.68

$$$$
1.57
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
   -0.8839   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4714    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
1518

>  <Mol Weight>
162.379

>  <Formula>
C2Cl3O2

>  <LogS>
1.57

$$$$
-1.78
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
    1.1908   -3.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -2.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -2.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -1.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    2.5025    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9526    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    1.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
  7 15  4  0  0  0  0
M  CHG  1  12  -1
M  END
>  <CdId>
515

>  <Mol Weight>
211.1913

>  <Formula>
C10H11O5

>  <LogS>
-1.78

$$$$
-4.44
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <CdId>
1097

>  <Mol Weight>
112.2126

>  <Formula>
C8H16

>  <LogS>
-4.44

$$$$
-2.33
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.5557   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588   -0.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
M  END
>  <CdId>
217

>  <Mol Weight>
122.1644

>  <Formula>
C8H10O

>  <LogS>
-2.33

$$$$
-1.7
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
   -0.2748   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -1.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -0.3173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    1.3327    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -1.1423    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7037    0.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
  3 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  1  12  -1
M  END
>  <CdId>
1177

>  <Mol Weight>
220.029

>  <Formula>
C8H5Cl2O3

>  <LogS>
-1.7

$$$$
-2.7
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.3406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.5156    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
467

>  <Mol Weight>
174.998

>  <Formula>
C6H4BrF

>  <LogS>
-2.7

$$$$
-0.02
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
   -0.2858   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <CdId>
299

>  <Mol Weight>
93.512

>  <Formula>
C2H4ClNO

>  <LogS>
-0.02

$$$$
-3.77
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
    1.0207   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  4  0  0  0  0
  8 14  4  0  0  0  0
M  END
>  <CdId>
956

>  <Mol Weight>
233.091

>  <Formula>
C10H10Cl2O2

>  <LogS>
-3.77

$$$$
-4.98
  Marvin  04201017302D          

 12 13  0  0  0  0            999 V2000
    1.7250   -0.7563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0106   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961    0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961    1.7187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030    0.7362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879    0.0688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030   -0.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961   -0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961   -1.5813    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  6 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <CdId>
34

>  <Mol Weight>
239.51

>  <Formula>
C6HCl3N2S

>  <LogS>
-4.98

$$$$
-3.24
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
   -0.7536   -0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213    0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <CdId>
1354

>  <Mol Weight>
84.1595

>  <Formula>
C6H12

>  <LogS>
-3.24

$$$$
-2.1
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
   -0.6430   -1.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -0.2887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -0.2887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  3  9  4  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <CdId>
7

>  <Mol Weight>
177.028

>  <Formula>
C7H6Cl2O

>  <LogS>
-2.1

$$$$
-1.89
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    2.6991    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -0.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -0.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <CdId>
1118

>  <Mol Weight>
130.1849

>  <Formula>
C7H14O2

>  <LogS>
-1.89

$$$$
-6.62
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
    1.5174   -0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -0.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -1.2306    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326   -1.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -1.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -0.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    1.6569    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    2.4819    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635    0.0069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  4  0  0  0  0
  8 15  4  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <CdId>
438

>  <Mol Weight>
412.997

>  <Formula>
C8H8Cl2IO3PS

>  <LogS>
-6.62

$$$$
-1.09
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
M  END
>  <CdId>
1209

>  <Mol Weight>
173.007

>  <Formula>
C6H5BrO

>  <LogS>
-1.09

$$$$
-2.08
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    1.4289    0.1650    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1650    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <CdId>
1572

>  <Mol Weight>
201.888

>  <Formula>
C3H6Br2

>  <LogS>
-2.08

$$$$
-2.57
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
    1.0992   -0.6346    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3847   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    2.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -2.2846    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0992   -2.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  4  0  0  0  0
  4 10  4  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  2   1   1  12  -1
M  END
>  <CdId>
402

>  <Mol Weight>
181.1885

>  <Formula>
C9H11NO3

>  <LogS>
-2.57

$$$$
-7.67
  Marvin  04201017302D          

 12 11  0  0  0  0            999 V2000
    3.9296    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <CdId>
940

>  <Mol Weight>
170.3348

>  <Formula>
C12H26

>  <LogS>
-7.67

$$$$
-5.8
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
   -0.3572   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  1  6  4  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  9 14  4  0  0  0  0
M  END
>  <CdId>
966

>  <Mol Weight>
180.2451

>  <Formula>
C14H12

>  <LogS>
-5.8

$$$$
-3.48
  Marvin  04201017302D          

 22 25  0  0  0  0            999 V2000
    1.2290    1.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    0.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733    1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    0.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556    1.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    0.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733   -1.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -1.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -1.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -1.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846   -1.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990   -1.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701    0.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556    0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    0.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724   -0.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573    0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    1.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274    1.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <CdId>
932

>  <Mol Weight>
300.3921

>  <Formula>
C19H24O3

>  <LogS>
-3.48

$$$$
-2.11
  Marvin  04201017302D          

 20 20  0  0  0  0            999 V2000
    1.5361   -0.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -1.5881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -1.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -3.2381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -3.2381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073   -0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -0.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073    2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073    2.9494    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3218    3.3619    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1072    3.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 12 17  4  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  CHG  2  18   1  19  -1
M  END
>  <CdId>
363

>  <Mol Weight>
323.129

>  <Formula>
C11H12Cl2N2O5

>  <LogS>
-2.11

$$$$
-1.92
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
   -0.7145   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
M  END
>  <CdId>
1557

>  <Mol Weight>
121.1796

>  <Formula>
C8H11N

>  <LogS>
-1.92

$$$$
-1.23
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
   -1.2248   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -1.4143    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.5893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    2.7107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  4  0  0  0  0
  8 14  4  0  0  0  0
M  CHG  1   4  -1
M  END
>  <CdId>
724

>  <Mol Weight>
213.234

>  <Formula>
C8H9N2O3S

>  <LogS>
-1.23

$$$$
-2.85
  Marvin  04201017302D          

  3  2  0  0  0  0            999 V2000
    0.7145    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <CdId>
1385

>  <Mol Weight>
44.0956

>  <Formula>
C3H8

>  <LogS>
-2.85

$$$$
-3.08
  Marvin  04201017302D          

 22 25  0  0  0  0            999 V2000
    1.8136   -0.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -0.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -1.5197    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2743   -1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863   -1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    1.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    2.3119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967    1.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187    2.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310    1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    0.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 13 22  4  0  0  0  0
 17 22  4  0  0  0  0
M  CHG  1   8   1
M  END
>  <CdId>
1150

>  <Mol Weight>
295.3987

>  <Formula>
C19H23N2O

>  <LogS>
-3.08

$$$$
-6.81
  Marvin  04201017302D          

 18 17  0  0  0  0            999 V2000
    5.9989    0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2691   -0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710    0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -0.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   -0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    0.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982   -0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963    0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7579   -0.8030    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4242    0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  CHG  1  17  -1
M  END
>  <CdId>
481

>  <Mol Weight>
255.4161

>  <Formula>
C16H31O2

>  <LogS>
-6.81

$$$$
-4.6
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    1.9393    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <CdId>
1331

>  <Mol Weight>
100.2019

>  <Formula>
C7H16

>  <LogS>
-4.6

$$$$
-5.2
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
    0.0000   -2.6654    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  5  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
M  END
>  <CdId>
640

>  <Mol Weight>
188.653

>  <Formula>
C12H9Cl

>  <LogS>
-5.2

$$$$
-2.54
  Marvin  04201017302D          

 11 12  0  0  0  0            999 V2000
    0.6495   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    0.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
  6 11  4  0  0  0  0
M  END
>  <CdId>
1442

>  <Mol Weight>
145.158

>  <Formula>
C9H7NO

>  <LogS>
-2.54

$$$$
-2.92
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
    0.3572   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  1  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  9 14  4  0  0  0  0
M  END
>  <CdId>
944

>  <Mol Weight>
184.2371

>  <Formula>
C12H12N2

>  <LogS>
-2.92

$$$$
-4.16
  Marvin  04201017302D          

 27 30  0  0  0  0            999 V2000
   -4.1016    2.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871    2.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    2.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    2.5361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    1.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292    1.7111    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1852    1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852    0.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -0.7639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   -1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   -2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292   -2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -2.4139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142   -2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576   -0.7639    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142   -1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292    2.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    2.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 12 17  4  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  1  0  0  0  0
 22 24  4  0  0  0  0
 24 25  4  0  0  0  0
 11 25  1  0  0  0  0
 19 25  4  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 27  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <CdId>
1443

>  <Mol Weight>
404.977

>  <Formula>
C21H27ClN3OS

>  <LogS>
-4.16

$$$$
-3.77
  Marvin  04201017302D          

 11 12  0  0  0  0            999 V2000
    1.9486   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
M  END
>  <CdId>
1137

>  <Mol Weight>
142.1971

>  <Formula>
C11H10

>  <LogS>
-3.77

$$$$
-2.82
  Marvin  04201017302D          

 24 29  0  0  0  0            999 V2000
    2.1107    2.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624    1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220    0.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    0.4583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021    1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -0.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184   -0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935   -0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524   -1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -1.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -0.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576   -1.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -1.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130    0.0054    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7925    0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    0.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 10 15  4  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  1  22   1
M  END
>  <CdId>
1190

>  <Mol Weight>
327.4406

>  <Formula>
C20H27N2O2

>  <LogS>
-2.82

$$$$
-2.77
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
M  END
>  <CdId>
810

>  <Mol Weight>
106.165

>  <Formula>
C8H10

>  <LogS>
-2.77

$$$$
-0.51
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
    1.0717    0.2063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <CdId>
1560

>  <Mol Weight>
82.505

>  <Formula>
C2H4ClF

>  <LogS>
-0.51

$$$$
-3.17
  Marvin  04201017302D          

 10  9  0  0  0  0            999 V2000
    3.2151    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <CdId>
1049

>  <Mol Weight>
142.2386

>  <Formula>
C9H18O

>  <LogS>
-3.17

$$$$
-8.42
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
   -1.1908   -2.3375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.6875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    1.7875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    2.6125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.7875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
  9 17  4  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <CdId>
681

>  <Mol Weight>
360.878

>  <Formula>
C12H4Cl6

>  <LogS>
-8.42

$$$$
-4.54
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
    0.9893   -0.9519    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
M  END
>  <CdId>
983

>  <Mol Weight>
188.653

>  <Formula>
C12H9Cl

>  <LogS>
-4.54

$$$$
0.93
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
   -0.2858   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
31

>  <Mol Weight>
93.489

>  <Formula>
C2H2ClO2

>  <LogS>
0.93

$$$$
0
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.5851    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.7651    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2213    0.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  CHG  1   5  -1
M  END
>  <CdId>
482

>  <Mol Weight>
85.0813

>  <Formula>
C4H5O2

>  <LogS>
0.0

$$$$
-3.19
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.3406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.5156    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
1082

>  <Mol Weight>
191.453

>  <Formula>
C6H4BrCl

>  <LogS>
-3.19

$$$$
-6.56
  Marvin  04201017302D          

 19 22  0  0  0  0            999 V2000
    3.1963   -1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674    0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195    0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195    1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    1.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
  7 16  4  0  0  0  0
 11 16  4  0  0  0  0
  8 17  4  0  0  0  0
 17 18  4  0  0  0  0
  5 18  4  0  0  0  0
 18 19  4  0  0  0  0
  2 19  4  0  0  0  0
M  END
>  <CdId>
462

>  <Mol Weight>
242.3145

>  <Formula>
C19H14

>  <LogS>
-6.56

$$$$
-2.56
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    1.1432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <CdId>
1006

>  <Mol Weight>
70.1329

>  <Formula>
C5H10

>  <LogS>
-2.56

$$$$
-1.91
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <CdId>
688

>  <Mol Weight>
252.731

>  <Formula>
CHBr3

>  <LogS>
-1.91

$$$$
-1.3
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    2.1434    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <CdId>
215

>  <Mol Weight>
100.1589

>  <Formula>
C6H12O

>  <LogS>
-1.3

$$$$
-1.52
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    1.9099    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
476

>  <Mol Weight>
116.2013

>  <Formula>
C7H16O

>  <LogS>
-1.52

$$$$
-1.99
  Marvin  04201017302D          

 11 12  0  0  0  0            999 V2000
    0.2891   -1.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065   -0.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950   -0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735    0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259    0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    1.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702    0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <CdId>
919

>  <Mol Weight>
152.2334

>  <Formula>
C10H16O

>  <LogS>
-1.99

$$$$
-0.22
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <CdId>
961

>  <Mol Weight>
86.0892

>  <Formula>
C4H6O2

>  <LogS>
-0.22

$$$$
-1.35
  Marvin  04201017302D          

 17 17  0  0  0  0            999 V2000
   -2.8069   -1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -0.7222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816    0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635    0.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527    0.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    0.0777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -0.7560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -0.2237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617    0.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403    1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924    0.5215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105    0.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285   -0.2910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  9 13  4  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  STY  1   1 DAT
M  SAL   1  1  10
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  END
>  <CdId>
930

>  <Mol Weight>
252.339

>  <Formula>
C10H16N6S

>  <LogS>
-1.35

$$$$
-2.25
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    1.4289    0.1650    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <CdId>
1074

>  <Mol Weight>
135.002

>  <Formula>
C4H7Br

>  <LogS>
-2.25

$$$$
-3.14
  Marvin  04201017302D          

 33 36  0  0  0  0            999 V2000
    2.1867    2.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722    1.6272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    2.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
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  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  5 24  1  0  0  0  0
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 29 31  2  0  0  0  0
 28 32  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  CHG  1  28  -1
M  END
>  <CdId>
1071

>  <Mol Weight>
459.426

>  <Formula>
C22H23N2O9

>  <LogS>
-3.14

$$$$
-0.14
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <CdId>
694

>  <Mol Weight>
88.1051

>  <Formula>
C4H8O2

>  <LogS>
-0.14

$$$$
-2.11
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    2.3136    0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8051   -0.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <CdId>
1468

>  <Mol Weight>
130.2279

>  <Formula>
C8H18O

>  <LogS>
-2.11

$$$$
-1.14
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
   -0.9186   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9393   -0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <CdId>
589

>  <Mol Weight>
102.1748

>  <Formula>
C6H14O

>  <LogS>
-1.14

$$$$
-1.68
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
    1.0717    0.2063    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0717   -0.2063    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <CdId>
703

>  <Mol Weight>
187.861

>  <Formula>
C2H4Br2

>  <LogS>
-1.68

$$$$
-7.11
  Marvin  04201017302D          

 18 20  0  0  0  0            999 V2000
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  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
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  1  6  4  0  0  0  0
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 17 18  4  0  0  0  0
 13 18  4  0  0  0  0
M  END
>  <CdId>
1459

>  <Mol Weight>
230.3038

>  <Formula>
C18H14

>  <LogS>
-7.11

$$$$
-0.97
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
    1.4770   -1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2 14  4  0  0  0  0
  5 14  4  0  0  0  0
M  END
>  <CdId>
1320

>  <Mol Weight>
195.1985

>  <Formula>
C8H11N4O2

>  <LogS>
-0.97

$$$$
-0.66
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <CdId>
1162

>  <Mol Weight>
88.1482

>  <Formula>
C5H12O

>  <LogS>
-0.66

$$$$
-1.54
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
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M  END
>  <CdId>
158

>  <Mol Weight>
122.1644

>  <Formula>
C8H10O

>  <LogS>
-1.54

$$$$
-9.03
  Marvin  04201017302D          

 22 27  0  0  0  0            999 V2000
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 19 20  4  0  0  0  0
  6 20  4  0  0  0  0
 20 21  4  0  0  0  0
  9 21  4  0  0  0  0
 21 22  4  0  0  0  0
 12 22  4  0  0  0  0
 16 22  4  0  0  0  0
M  END
>  <CdId>
1504

>  <Mol Weight>
276.3307

>  <Formula>
C22H12

>  <LogS>
-9.03

$$$$
-1.15
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
   -0.9526   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <CdId>
1181

>  <Mol Weight>
118.485

>  <Formula>
C2H2ClF3

>  <LogS>
-1.15

$$$$
-3.14
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    0.5834   -0.5834    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -0.5834    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    0.5834    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    0.5834    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <CdId>
1634

>  <Mol Weight>
331.627

>  <Formula>
CBr4

>  <LogS>
-3.14

$$$$
-4.7
  Marvin  04201017302D          

 30 33  0  0  0  0            999 V2000
   -4.3106    1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106    2.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251    2.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962    2.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817    2.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672    2.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    2.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383    1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238    1.4713    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6907    1.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051   -0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051   -1.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238   -1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238   -2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051   -2.6538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196   -2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630   -1.0038    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196   -1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238    2.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383    2.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 15 20  4  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  4  0  0  0  0
 23 24  4  0  0  0  0
 24 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 27 28  4  0  0  0  0
 14 28  1  0  0  0  0
 22 28  4  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7 30  1  0  0  0  0
M  CHG  1  10   1
M  END
>  <CdId>
242

>  <Mol Weight>
447.013

>  <Formula>
C23H29ClN3O2S

>  <LogS>
-4.7

$$$$
-4.62
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  1  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  9 14  4  0  0  0  0
M  END
>  <CdId>
1417

>  <Mol Weight>
182.261

>  <Formula>
C14H14

>  <LogS>
-4.62

$$$$
-3.28
  Marvin  04201017302D          

 19 20  0  0  0  0            999 V2000
   -0.3008   -3.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -2.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -2.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    0.3257    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3008    0.7382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    0.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    2.3882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    2.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -0.9118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -1.7368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  4  0  0  0  0
 11 17  4  0  0  0  0
  6 18  4  0  0  0  0
 18 19  4  0  0  0  0
  3 19  4  0  0  0  0
M  CHG  1   7  -1
M  END
>  <CdId>
265

>  <Mol Weight>
279.295

>  <Formula>
C11H11N4O3S

>  <LogS>
-3.28

$$$$
-0.15
  Marvin  04201017302D          

  5  5  0  0  0  0            999 V2000
   -1.2452   -0.1001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901    0.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <CdId>
1003

>  <Mol Weight>
92.524

>  <Formula>
C3H5ClO

>  <LogS>
-0.15

$$$$
-6.14
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
    0.0000   -2.6400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  2  9  4  0  0  0  0
  6 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 10 15  4  0  0  0  0
M  END
>  <CdId>
200

>  <Mol Weight>
257.543

>  <Formula>
C12H7Cl3

>  <LogS>
-6.14

$$$$
-7.14
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
    2.3083   -0.7615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    0.8885    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -0.7615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  4  0  0  0  0
  5 12  4  0  0  0  0
 12 13  4  0  0  0  0
  2 13  4  0  0  0  0
M  END
>  <CdId>
1388

>  <Mol Weight>
231.506

>  <Formula>
C10H5Cl3

>  <LogS>
-7.14

$$$$
-1.27
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    1.8755   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -0.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -0.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <CdId>
1319

>  <Mol Weight>
116.1583

>  <Formula>
C6H12O2

>  <LogS>
-1.27

$$$$
-0.42
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
914

>  <Mol Weight>
118.1742

>  <Formula>
C6H14O2

>  <LogS>
-0.42

$$$$
-2.26
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.9281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.9281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.3094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  2  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
M  STY  2   1 DAT   2 DAT
M  SAL   1  1   5
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  SAL   2  1   8
M  SDT   2 MRV_IMPLICIT_H                                        
M  SDD   2     0.0000    0.0000    DR    ALL  0       0  
M  SED   2 IMPL_H1
M  END
>  <CdId>
653

>  <Mol Weight>
129.16

>  <Formula>
C4H5N2OS

>  <LogS>
-2.26

$$$$
-1.13
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    2.1434    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <CdId>
109

>  <Mol Weight>
102.1317

>  <Formula>
C5H10O2

>  <LogS>
-1.13

$$$$
-7.58
  Marvin  04201017302D          

 23 24  0  0  0  0            999 V2000
   -0.7276   -2.8744    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -2.0494    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.3994    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    0.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   -0.2888    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    0.4256    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    1.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    2.0756    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    2.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    2.9006    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    1.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    2.0756    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -0.3994    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -2.0494    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
  9 18  4  0  0  0  0
 18 19  1  0  0  0  0
  7 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
  2 22  4  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <CdId>
1149

>  <Mol Weight>
959.168

>  <Formula>
C12Br10O

>  <LogS>
-7.58

$$$$
-2.3
  Marvin  04201017302D          

 10  9  0  0  0  0            999 V2000
    3.0856    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868    0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005   -0.7870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6109    0.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  1   9  -1
M  END
>  <CdId>
735

>  <Mol Weight>
143.2035

>  <Formula>
C8H15O2

>  <LogS>
-2.3

$$$$
-4.66
  Marvin  04201017302D          

 20 20  0  0  0  0            999 V2000
    2.8222   -1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932   -1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932   -0.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -0.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357    1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -0.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647    0.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936    1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <CdId>
1191

>  <Mol Weight>
278.3435

>  <Formula>
C16H22O4

>  <LogS>
-4.66

$$$$
-3.34
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.6252   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
>  <CdId>
1416

>  <Mol Weight>
108.1809

>  <Formula>
C8H12

>  <LogS>
-3.34

$$$$
-1.3
  Marvin  04201017302D          

 10 11  0  0  0  0            999 V2000
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
  9 10  4  0  0  0  0
  1 10  4  0  0  0  0
M  END
>  <CdId>
1594

>  <Mol Weight>
129.1586

>  <Formula>
C9H7N

>  <LogS>
-1.3

$$$$
-4.69
  Marvin  04201017302D          

 15 14  0  0  0  0            999 V2000
    4.8661    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310   -0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392    0.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852    0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499   -0.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688    0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471   -0.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957    0.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308    0.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <CdId>
1397

>  <Mol Weight>
214.3443

>  <Formula>
C13H26O2

>  <LogS>
-4.69

$$$$
-2.1
  Marvin  04201017302D          

  5  5  0  0  0  0            999 V2000
   -0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <CdId>
18

>  <Mol Weight>
68.117

>  <Formula>
C5H8

>  <LogS>
-2.1

$$$$
-2.8
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
573

>  <Mol Weight>
106.165

>  <Formula>
C8H10

>  <LogS>
-2.8

$$$$
-1.84
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
    3.1981    0.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731   -0.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356    0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -0.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -1.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285    0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285   -0.7816    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285    0.8684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    0.0434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <CdId>
1200

>  <Mol Weight>
309.528

>  <Formula>
C8H11Cl3O6

>  <LogS>
-1.84

$$$$
-2.6
  Marvin  04201017302D          

 19 21  0  0  0  0            999 V2000
    0.5148   -3.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -2.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148   -1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141   -1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    0.3691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    2.4316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997    2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    2.4316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 14 19  4  0  0  0  0
M  END
>  <CdId>
282

>  <Mol Weight>
256.2997

>  <Formula>
C15H16N2O2

>  <LogS>
-2.6

$$$$
-2.96
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
   -0.2041   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5103   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  4  0  0  0  0
  6 13  4  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
841

>  <Mol Weight>
254.475

>  <Formula>
C8H4Cl3O3

>  <LogS>
-2.96

$$$$
0.79
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.5851    0.0450    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8055   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.7651    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2213    0.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  CHG  2   1   1   5  -1
M  END
>  <CdId>
87

>  <Mol Weight>
89.0932

>  <Formula>
C3H7NO2

>  <LogS>
0.79

$$$$
-3.18
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <CdId>
323

>  <Mol Weight>
72.1488

>  <Formula>
C5H12

>  <LogS>
-3.18

$$$$
-2.85
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    0.8732   -3.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -2.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877   -1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -0.7792    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.0458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807    0.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    0.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    3.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -2.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  4  0  0  0  0
 11 17  4  0  0  0  0
  6 18  4  0  0  0  0
  2 18  4  0  0  0  0
M  CHG  1   7  -1
M  END
>  <CdId>
29

>  <Mol Weight>
263.296

>  <Formula>
C11H11N4O2S

>  <LogS>
-2.85

$$$$
-0.8
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
   -1.6671   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651    0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <CdId>
1300

>  <Mol Weight>
131.1729

>  <Formula>
C6H13NO2

>  <LogS>
-0.8

$$$$
-1.03
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
    0.0000   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
M  END
>  <CdId>
362

>  <Mol Weight>
93.1265

>  <Formula>
C6H7N

>  <LogS>
-1.03

$$$$
-2.37
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
   -0.2977   -1.8219    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4168   -1.4094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1312   -1.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    1.0656    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7266    0.6531    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0122    1.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  4   1  -1   2   1  10   1  11  -1
M  END
>  <CdId>
555

>  <Mol Weight>
168.107

>  <Formula>
C6H4N2O4

>  <LogS>
-2.37

$$$$
0.08
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.1908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <CdId>
1516

>  <Mol Weight>
88.1482

>  <Formula>
C5H12O

>  <LogS>
0.08

$$$$
-2.7
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
   -0.2062    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.3572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.3572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <CdId>
1157

>  <Mol Weight>
127.012

>  <Formula>
C4H8Cl2

>  <LogS>
-2.7

$$$$
-1.54
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <CdId>
53

>  <Mol Weight>
163.829

>  <Formula>
CHBrCl2

>  <LogS>
-1.54

$$$$
-2.06
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    1.2341   -0.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5196   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  6 11  4  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
269

>  <Mol Weight>
147.1507

>  <Formula>
C9H7O2

>  <LogS>
-2.06

$$$$
-2.23
  Marvin  04201017302D          

 22 24  0  0  0  0            999 V2000
    1.7771   -2.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -1.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279   -1.4066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -0.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    1.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3312    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -0.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    0.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    1.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920   -0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206   -0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -0.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115   -1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    1.0623    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3268    1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  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
 13 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 15 20  4  0  0  0  0
  9 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  1  21   1
M  END
>  <CdId>
1016

>  <Mol Weight>
304.3609

>  <Formula>
C17H22NO4

>  <LogS>
-2.23

$$$$
-1.89
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
    2.4204    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -0.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915    0.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221    1.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    0.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   -0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -0.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -0.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -1.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374   -1.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 11  4  0  0  0  0
 11 12  4  0  0  0  0
  3 12  4  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <CdId>
936

>  <Mol Weight>
194.184

>  <Formula>
C10H10O4

>  <LogS>
-1.89

$$$$
-3.99
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
383

>  <Mol Weight>
134.647

>  <Formula>
C7H15Cl

>  <LogS>
-3.99

$$$$
-5.58
  Marvin  04201017302D          

 25 27  0  0  0  0            999 V2000
    3.0324   -1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -1.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    0.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651    0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    1.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131    1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939    1.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459    1.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    2.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    3.2917    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160    2.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -2.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241   -1.6232    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9270   -3.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  4  0  0  0  0
 10 16  4  0  0  0  0
  7 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  4  0  0  0  0
  6 24  4  0  0  0  0
 24 25  4  0  0  0  0
  3 25  4  0  0  0  0
M  CHG  1  22  -1
M  END
>  <CdId>
1525

>  <Mol Weight>
356.78

>  <Formula>
C19H15ClNO4

>  <LogS>
-5.58

$$$$
-6.78
  Marvin  04201017302D          

 20 23  0  0  0  0            999 V2000
    3.7152   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 11 16  4  0  0  0  0
 16 17  4  0  0  0  0
  8 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
  6 19  4  0  0  0  0
 19 20  4  0  0  0  0
  3 20  4  0  0  0  0
M  END
>  <CdId>
998

>  <Mol Weight>
256.341

>  <Formula>
C20H16

>  <LogS>
-6.78

$$$$
-3.59
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    1.6522   -0.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522    1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -0.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    0.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201    0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346   -0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 11 16  4  0  0  0  0
M  END
>  <CdId>
865

>  <Mol Weight>
213.2319

>  <Formula>
C13H11NO2

>  <LogS>
-3.59

$$$$
-5.03
  Marvin  04201017302D          

 19 20  0  0  0  0            999 V2000
    2.3690   -1.4980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -0.2605    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    0.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -0.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    0.9770    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    1.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178    0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -1.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 12 17  4  0  0  0  0
 17 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <CdId>
957

>  <Mol Weight>
318.54

>  <Formula>
C12H6Cl3NO3

>  <LogS>
-5.03

$$$$
-2
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.3406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.5156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
1202

>  <Mol Weight>
114.0928

>  <Formula>
C6H4F2

>  <LogS>
-2.0

$$$$
-0.66
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    1.8709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677   -0.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <CdId>
497

>  <Mol Weight>
102.1317

>  <Formula>
C5H10O2

>  <LogS>
-0.66

$$$$
1.07
  Marvin  04201017302D          

  6  6  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  CHG  1   4   1
M  END
>  <CdId>
636

>  <Mol Weight>
86.1555

>  <Formula>
C5H12N

>  <LogS>
1.07

$$$$
-7.28
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    1.2503   -1.9594    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -1.1344    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    0.1031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -0.7219    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
  9 15  4  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <CdId>
334

>  <Mol Weight>
291.988

>  <Formula>
C12H6Cl4

>  <LogS>
-7.28

$$$$
0.61
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    0.1021    1.0018    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1021    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -1.0607    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  CHG  2   1   1   6  -1
M  END
>  <CdId>
301

>  <Mol Weight>
105.0926

>  <Formula>
C3H7NO3

>  <LogS>
0.61

$$$$
0.04
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    0.2357    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -0.4083    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  CHG  1   4   1
M  END
>  <CdId>
1538

>  <Mol Weight>
102.1979

>  <Formula>
C6H16N

>  <LogS>
0.04

$$$$
-5.22
  Marvin  04201017302D          

 14 16  0  0  0  0            999 V2000
    1.1012   -1.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540    1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389    0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033   -0.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -0.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  7 12  4  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 14  4  0  0  0  0
  6 14  4  0  0  0  0
M  END
>  <CdId>
1217

>  <Mol Weight>
180.2451

>  <Formula>
C14H12

>  <LogS>
-5.22

$$$$
-4.88
  Marvin  04201017302D          

 16 15  0  0  0  0            999 V2000
   -0.7308   -1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340   -0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986    0.1519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    1.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -0.1181    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842    0.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519   -1.1983    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433    0.6920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -0.6582    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <CdId>
795

>  <Mol Weight>
304.664

>  <Formula>
C10H16Cl3NOS

>  <LogS>
-4.88

$$$$
-0.88
  Marvin  04201017302D          

 10  9  0  0  0  0            999 V2000
    1.9800   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -1.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <CdId>
367

>  <Mol Weight>
142.1956

>  <Formula>
C8H14O2

>  <LogS>
-0.88

$$$$
-0.72
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    1.9393    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <CdId>
407

>  <Mol Weight>
102.1317

>  <Formula>
C5H10O2

>  <LogS>
-0.72

$$$$
-2.55
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
   -1.2758   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  2  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  9 14  4  0  0  0  0
M  END
>  <CdId>
94

>  <Mol Weight>
184.2338

>  <Formula>
C13H12O

>  <LogS>
-2.55

$$$$
-4.71
  Marvin  04201017302D          

 34 37  0  0  0  0            999 V2000
    1.8199   -4.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -3.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907   -3.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615   -1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -1.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172    0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4958    2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103    2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247    2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    2.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103    0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9083    0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    0.4966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -0.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -1.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190   -1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -1.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <CdId>
700

>  <Mol Weight>
476.5775

>  <Formula>
C27H37FO6

>  <LogS>
-4.71

$$$$
-1.2
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
    0.5962   -2.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   -1.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -1.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644    1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315    0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911   -0.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    1.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <CdId>
501

>  <Mol Weight>
210.2265

>  <Formula>
C11H14O4

>  <LogS>
-1.2

$$$$
-4.58
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    1.8709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <CdId>
1146

>  <Mol Weight>
100.2019

>  <Formula>
C7H16

>  <LogS>
-4.58

$$$$
-2.51
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.8250   -0.9075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.9075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7325    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
M  END
>  <CdId>
608

>  <Mol Weight>
146.1098

>  <Formula>
C7H5F3

>  <LogS>
-2.51

$$$$
-6.02
  Marvin  04201017302D          

 21 22  0  0  0  0            999 V2000
    2.4836   -0.8839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547    1.5911    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402    0.3536    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3742   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    0.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466   -1.2964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  4  0  0  0  0
 15 21  4  0  0  0  0
M  CHG  1  11  -1
M  END
>  <CdId>
290

>  <Mol Weight>
309.675

>  <Formula>
C14H8ClF2N2O2

>  <LogS>
-6.02

$$$$
-1.99
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
   -1.7733   -0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <CdId>
42

>  <Mol Weight>
82.1436

>  <Formula>
C6H10

>  <LogS>
-1.99

$$$$
1.1
  Marvin  04201017302D          

  6  6  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  1  6  4  0  0  0  0
M  END
>  <CdId>
111

>  <Mol Weight>
80.088

>  <Formula>
C4H4N2

>  <LogS>
1.1

$$$$
-2.48
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
   -0.2598   -2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4547   -1.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  6 11  4  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
1116

>  <Mol Weight>
147.1507

>  <Formula>
C9H7O2

>  <LogS>
-2.48

$$$$
-1.27
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    1.5877   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    0.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432    0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <CdId>
734

>  <Mol Weight>
130.2279

>  <Formula>
C8H18O

>  <LogS>
-1.27

$$$$
-0.93
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
   -0.8335   -1.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -0.5500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5954   -1.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  7 12  4  0  0  0  0
M  CHG  1   5  -1
M  END
>  <CdId>
868

>  <Mol Weight>
165.166

>  <Formula>
C9H9O3

>  <LogS>
-0.93

$$$$
-1.16
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.1633   -0.1013    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   -0.1013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -0.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    0.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463    0.7089    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
1467

>  <Mol Weight>
175.077

>  <Formula>
C4H8Cl2OS

>  <LogS>
-1.16

$$$$
-2.22
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
   -0.5846   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  4  0  0  0  0
  4 10  4  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <CdId>
1621

>  <Mol Weight>
150.2176

>  <Formula>
C10H14O

>  <LogS>
-2.22

$$$$
-3.21
  Marvin  04201017302D          

 47 50  0  0  0  0            999 V2000
    0.4764    2.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    1.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143    1.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8079    1.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802    1.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    1.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440    2.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695    1.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170    1.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -0.3973    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7507    0.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839    1.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    0.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -0.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106   -1.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -2.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -4.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -3.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498   -5.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -4.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977   -4.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -3.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -2.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -1.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825   -0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    1.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440    3.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    3.6584    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8545    3.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    3.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
  6 41  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  CHG  2  17  -1  45   1
M  END
>  <CdId>
346

>  <Mol Weight>
665.7252

>  <Formula>
C33H47NO13

>  <LogS>
-3.21

$$$$
0.43
  Marvin  04201017302D          

 11 10  0  0  0  0            999 V2000
    2.4037   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005    0.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209   -0.2410    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -1.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    0.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293    1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -0.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <CdId>
1086

>  <Mol Weight>
182.1547

>  <Formula>
C6H15O4P

>  <LogS>
0.43

$$$$
-5.68
  Marvin  04201017302D          

 23 23  0  0  0  0            999 V2000
   -1.4289   -2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1076    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.9326    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.3674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.3674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1924    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1076    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.9326    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    0.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  CHG  4  14   1  15  -1  21   1  22  -1
M  END
>  <CdId>
420

>  <Mol Weight>
335.279

>  <Formula>
C13H16F3N3O4

>  <LogS>
-5.68

$$$$
-1.54
  Marvin  04201017302D          

 12 13  0  0  0  0            999 V2000
   -1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  1  6  4  0  0  0  0
  3  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  7 12  4  0  0  0  0
M  END
>  <CdId>
36

>  <Mol Weight>
156.1839

>  <Formula>
C10H8N2

>  <LogS>
-1.54

$$$$
-1.26
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  2  0  0  0  0
  7  9  4  0  0  0  0
  2  9  4  0  0  0  0
M  STY  2   1 DAT   2 DAT
M  SAL   1  1   6
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  SAL   2  1   9
M  SDT   2 MRV_IMPLICIT_H                                        
M  SDD   2     0.0000    0.0000    DR    ALL  0       0  
M  SED   2 IMPL_H1
M  END
>  <CdId>
1249

>  <Mol Weight>
127.1213

>  <Formula>
C5H7N2O2

>  <LogS>
-1.26

$$$$
-0.84
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
   -0.7145   -1.4208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
512

>  <Mol Weight>
122.1015

>  <Formula>
C6H4NO2

>  <LogS>
-0.84

$$$$
1.12
  Marvin  04201017302D          

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
M  END
>  <CdId>
614

>  <Mol Weight>
30.026

>  <Formula>
CH2O

>  <LogS>
1.12

$$$$
-5.51
  Marvin  04201017302D          

 33 36  0  0  0  0            999 V2000
    4.3369   -1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115   -2.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861   -2.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331   -2.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -2.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145   -1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -0.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -1.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -0.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -1.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204   -0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    0.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932    2.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221    2.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366    2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5511    2.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221    0.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932    0.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932   -0.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077   -0.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -0.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -0.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 12 32  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <CdId>
953

>  <Mol Weight>
460.6029

>  <Formula>
C27H40O6

>  <LogS>
-5.51

$$$$
-2.72
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
    1.7351   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    3.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  4  0  0  0  0
  8 14  4  0  0  0  0
M  END
>  <CdId>
1353

>  <Mol Weight>
194.2271

>  <Formula>
C11H14O3

>  <LogS>
-2.72

$$$$
-3.24
  Marvin  04201017302D          

 20 20  0  0  0  0            999 V2000
    0.3572   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.1138    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.0717    0.7013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    1.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987    1.0032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -0.4257    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.1238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  4  0  0  0  0
  5 19  4  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  1   8  -1
M  END
>  <CdId>
1028

>  <Mol Weight>
309.285

>  <Formula>
C11H12F3N2O3S

>  <LogS>
-3.24

$$$$
-1.06
  Marvin  04201017302D          

  3  2  0  0  0  0            999 V2000
    0.7145    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <CdId>
1425

>  <Mol Weight>
64.514

>  <Formula>
C2H5Cl

>  <LogS>
-1.06

$$$$
-3.88
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
   -0.3897   -1.4250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3248   -1.0125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0392   -1.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    0.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
>  <CdId>
436

>  <Mol Weight>
151.1195

>  <Formula>
C7H5NO3

>  <LogS>
-3.88

$$$$
-0.91
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
   -0.7145   -1.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
M  END
>  <CdId>
1308

>  <Mol Weight>
123.1127

>  <Formula>
C5H5N3O

>  <LogS>
-0.91

$$$$
-2.73
  Marvin  04201017302D          

 19 19  0  0  0  0            999 V2000
    1.9554   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880   -0.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314    0.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -1.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -2.1276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  3  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <CdId>
297

>  <Mol Weight>
283.794

>  <Formula>
C15H22ClNO2

>  <LogS>
-2.73

$$$$
0.62
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
1554

>  <Mol Weight>
110.1106

>  <Formula>
C6H6O2

>  <LogS>
0.62

$$$$
-3.21
  Marvin  04201017302D          

 26 29  0  0  0  0            999 V2000
    0.7783    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370    0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    0.9406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225   -0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225   -1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -1.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -1.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353   -1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498   -1.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353   -0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370   -0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333    1.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509    2.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    2.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <CdId>
1131

>  <Mol Weight>
360.444

>  <Formula>
C21H28O5

>  <LogS>
-3.21

$$$$
-0.57
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <CdId>
341

>  <Mol Weight>
66.05

>  <Formula>
C2H4F2

>  <LogS>
-0.57

$$$$
-2.18
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
   -0.2360   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798   -2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808   -1.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944   -0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683    0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683    1.5537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    1.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    2.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    1.5537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <CdId>
1543

>  <Mol Weight>
226.2722

>  <Formula>
C11H18N2O3

>  <LogS>
-2.18

$$$$
-3.32
  Marvin  04201017302D          

 25 31  0  0  0  0            999 V2000
    1.3719   -1.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -1.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -1.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -1.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    1.6151    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3177    1.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303    1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106    0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    0.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681   -0.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -0.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -0.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630    0.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  4  0  0  0  0
 23 24  4  0  0  0  0
 24 25  4  0  0  0  0
 13 25  1  0  0  0  0
 20 25  4  0  0  0  0
M  CHG  1  10   1
M  END
>  <CdId>
1204

>  <Mol Weight>
335.4195

>  <Formula>
C21H23N2O2

>  <LogS>
-3.32

$$$$
0.64
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
   -0.4851   -0.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -1.1102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8536   -0.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    1.3202    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7323    0.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  2   5  -1   8  -1
M  END
>  <CdId>
404

>  <Mol Weight>
132.0716

>  <Formula>
C4H4O5

>  <LogS>
0.64

$$$$
-3.66
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
   -2.4361   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <CdId>
333

>  <Mol Weight>
110.1968

>  <Formula>
C8H14

>  <LogS>
-3.66

$$$$
-3.27
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
   -0.7145   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
M  END
>  <CdId>
834

>  <Mol Weight>
120.1916

>  <Formula>
C9H12

>  <LogS>
-3.27

$$$$
0.01
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
   -0.2062    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.0717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  CHG  1   5  -1
M  END
>  <CdId>
44

>  <Mol Weight>
85.0813

>  <Formula>
C4H5O2

>  <LogS>
0.01

$$$$
-0.47
  Marvin  04201017302D          

 11 12  0  0  0  0            999 V2000
    0.6495   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -0.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    0.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    0.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -0.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
  6 11  4  0  0  0  0
M  END
>  <CdId>
326

>  <Mol Weight>
146.1493

>  <Formula>
C7H6N4

>  <LogS>
-0.47

$$$$
-5.21
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
    1.6076   -2.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  7 12  4  0  0  0  0
M  END
>  <CdId>
678

>  <Mol Weight>
162.2713

>  <Formula>
C12H18

>  <LogS>
-5.21

$$$$
-6.39
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
    0.1021   -2.5339    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.7089    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  9 14  4  0  0  0  0
M  END
>  <CdId>
599

>  <Mol Weight>
223.098

>  <Formula>
C12H8Cl2

>  <LogS>
-6.39

$$$$
-0.27
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
   -0.9208   -1.2935    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1242   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -1.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111   -0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    1.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365    0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609    0.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    0.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -0.3551    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5819    1.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  2   1  -1  12  -1
M  END
>  <CdId>
747

>  <Mol Weight>
184.1461

>  <Formula>
C8H8O5

>  <LogS>
-0.27

$$$$
-4.11
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
    2.2996   -0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    0.1681    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1373    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176    1.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509    0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509   -0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364   -0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -1.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 10 15  4  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  CHG  1   7  -1
M  END
>  <CdId>
444

>  <Mol Weight>
229.2512

>  <Formula>
C14H13O3

>  <LogS>
-4.11

$$$$
-3.38
  Marvin  04201017302D          

 17 17  0  0  0  0            999 V2000
    0.7565   -2.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565   -1.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -1.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -0.6066    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3869    1.0434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1014    0.6309    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3869    1.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    1.0434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4710    1.8684    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1854    0.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  CHG  5  11  -1  12   1  13  -1  15   1  16  -1
M  END
>  <CdId>
951

>  <Mol Weight>
239.2047

>  <Formula>
C10H11N2O5

>  <LogS>
-3.38

$$$$
-3.39
  Marvin  04201017302D          

 12 11  0  0  0  0            999 V2000
   -1.9803    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001   -0.3118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -1.2473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    0.1559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    1.4032    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <CdId>
1406

>  <Mol Weight>
223.786

>  <Formula>
C8H14ClNS2

>  <LogS>
-3.39

$$$$
-8.66
  Marvin  04201017302D          

 22 26  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  1  6  4  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 11 20  4  0  0  0  0
 15 20  4  0  0  0  0
 12 21  4  0  0  0  0
 21 22  4  0  0  0  0
  4 22  4  0  0  0  0
  9 22  4  0  0  0  0
M  END
>  <CdId>
184

>  <Mol Weight>
278.3466

>  <Formula>
C22H14

>  <LogS>
-8.66

$$$$
-0.86
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.3969   -1.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465   -0.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <CdId>
835

>  <Mol Weight>
122.1213

>  <Formula>
C7H6O2

>  <LogS>
-0.86

$$$$
-1.28
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
   -0.5716   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
  4 10  4  0  0  0  0
M  END
>  <CdId>
206

>  <Mol Weight>
135.1632

>  <Formula>
C8H9NO

>  <LogS>
-1.28

$$$$
-8.3
  Marvin  04201017302D          

 19 20  0  0  0  0            999 V2000
    0.2256   -2.9092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -0.4342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -2.0842    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    0.3908    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    1.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    2.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    2.8658    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    1.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    2.0408    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    0.3908    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 10 18  4  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <CdId>
1184

>  <Mol Weight>
395.323

>  <Formula>
C12H3Cl7

>  <LogS>
-8.3

$$$$
-0.22
  Marvin  04201017302D          

 12 11  0  0  0  0            999 V2000
    1.6763   -0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618   -0.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -0.5660    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651   -1.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -0.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671    0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921    0.6715    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    0.2590    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671    1.4965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <CdId>
632

>  <Mol Weight>
257.437

>  <Formula>
C4H8Cl3O4P

>  <LogS>
-0.22

$$$$
-1.52
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.5001   -1.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -1.1962    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6433    0.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  1   9  -1
M  END
>  <CdId>
909

>  <Mol Weight>
136.128

>  <Formula>
C7H6NO2

>  <LogS>
-1.52

$$$$
-2.76
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
   -0.5716   -1.5675    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.1550    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.3200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
  4 10  4  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
>  <CdId>
289

>  <Mol Weight>
157.554

>  <Formula>
C6H4ClNO2

>  <LogS>
-2.76

$$$$
-3.08
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <CdId>
227

>  <Mol Weight>
58.1222

>  <Formula>
C4H10

>  <LogS>
-3.08

$$$$
-3.05
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    2.1434    0.1768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <CdId>
797

>  <Mol Weight>
141.039

>  <Formula>
C5H10Cl2

>  <LogS>
-3.05

$$$$
-3.37
  Marvin  04201017302D          

 29 32  0  0  0  0            999 V2000
    0.9336   -1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475   -2.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545   -2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065   -1.8603    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6094   -3.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306   -0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    2.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974    1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408    2.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829   -0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684   -0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684   -1.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -1.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  8 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  1   6  -1
M  END
>  <CdId>
569

>  <Mol Weight>
407.5635

>  <Formula>
C24H39O5

>  <LogS>
-3.37

$$$$
-4.28
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    1.5310    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <CdId>
1533

>  <Mol Weight>
100.2019

>  <Formula>
C7H16

>  <LogS>
-4.28

$$$$
-2.41
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.6495   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -1.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    1.4625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7794    1.8750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6495    1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
>  <CdId>
1263

>  <Mol Weight>
153.1354

>  <Formula>
C7H7NO3

>  <LogS>
-2.41

$$$$
-1.55
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.3422    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <CdId>
1239

>  <Mol Weight>
116.2013

>  <Formula>
C7H16O

>  <LogS>
-1.55

$$$$
-4.32
  Marvin  04201017302D          

 31 35  0  0  0  0            999 V2000
    3.5166    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435    1.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    1.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160    1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721    0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4589    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435    0.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -0.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8878   -0.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <CdId>
1483

>  <Mol Weight>
434.4977

>  <Formula>
C24H31FO6

>  <LogS>
-4.32

$$$$
-7.72
  Marvin  04201017302D          

 20 23  0  0  0  0            999 V2000
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   -0.6073    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8216    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    1.0106    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 10 20  4  0  0  0  0
 15 20  4  0  0  0  0
M  END
>  <CdId>
128

>  <Mol Weight>
260.3049

>  <Formula>
C19H13F

>  <LogS>
-7.72

$$$$
-8.71
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    0.0000   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  2  9  4  0  0  0  0
  6 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  4  0  0  0  0
 10 17  4  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <CdId>
892

>  <Mol Weight>
360.878

>  <Formula>
C12H4Cl6

>  <LogS>
-8.71

$$$$
-2.96
  Marvin  04201017302D          

 21 22  0  0  0  0            999 V2000
   -0.8165   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8165    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    0.9625    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.6124    0.5500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    1.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -0.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9600    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455   -0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  4  0  0  0  0
 10 16  4  0  0  0  0
  5 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  4  0  0  0  0
  3 21  4  0  0  0  0
M  CHG  1   6  -1
M  END
>  <CdId>
948

>  <Mol Weight>
309.321

>  <Formula>
C12H13N4O4S

>  <LogS>
-2.96

$$$$
0.38
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5359    0.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
1571

>  <Mol Weight>
107.1531

>  <Formula>
C7H9N

>  <LogS>
0.38

$$$$
-0.96
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
   -1.6971   -0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479    0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497    0.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
>  <CdId>
472

>  <Mol Weight>
81.1158

>  <Formula>
C5H7N

>  <LogS>
-0.96

$$$$
-1.91
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
    1.5938   -0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -0.7933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8793    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    0.0317    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2641   -0.7933    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9785    0.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  2  11   1  12  -1
M  END
>  <CdId>
391

>  <Mol Weight>
180.1607

>  <Formula>
C8H8N2O3

>  <LogS>
-1.91

$$$$
-2.45
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
    1.2248   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    2.6518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    0.1768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -2.2982    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2248   -2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  4  0  0  0  0
  4 10  4  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  1  13  -1
M  END
>  <CdId>
160

>  <Mol Weight>
234.056

>  <Formula>
C9H7Cl2O3

>  <LogS>
-2.45

$$$$
-1.37
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.5469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.9281    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
M  END
>  <CdId>
24

>  <Mol Weight>
127.572

>  <Formula>
C6H6ClN

>  <LogS>
-1.37

$$$$
-3.25
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    1.1691   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -2.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -1.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    2.2500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  4  0  0  0  0
  5 11  4  0  0  0  0
M  END
>  <CdId>
1519

>  <Mol Weight>
261.0597

>  <Formula>
C8H8INO

>  <LogS>
-3.25

$$$$
-4.2
  Marvin  04201017302D          

 23 23  0  0  0  0            999 V2000
    0.0865   -3.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -2.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240   -2.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -1.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -1.6692    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635   -1.6692    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -2.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530   -2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674   -2.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530   -3.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -0.8442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -0.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904    0.8058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904    1.6308    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154    1.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346    1.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904    2.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    3.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904    4.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    3.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  4  0  0  0  0
 18 23  4  0  0  0  0
M  END
>  <CdId>
1095

>  <Mol Weight>
397.513

>  <Formula>
C14H24NO4PS3

>  <LogS>
-4.2

$$$$
1.49
  Marvin  04201017302D          

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <CdId>
1293

>  <Mol Weight>
32.0419

>  <Formula>
CH4O

>  <LogS>
1.49

$$$$
-1.56
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
    0.2382   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  3 11  4  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <CdId>
456

>  <Mol Weight>
164.2011

>  <Formula>
C10H12O2

>  <LogS>
-1.56

$$$$
-2.09
  Marvin  04201017302D          

 29 35  0  0  0  0            999 V2000
    2.8767    1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    1.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836    0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    0.9199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    1.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    1.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242    2.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    0.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929   -1.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -1.7693    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3212   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116   -1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541   -0.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915   -0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -0.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -1.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 24  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  0  0  0  0
  5 25  4  0  0  0  0
 25 26  4  0  0  0  0
 26 27  4  0  0  0  0
  3 27  4  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  1  18   1
M  END
>  <CdId>
950

>  <Mol Weight>
395.4715

>  <Formula>
C23H27N2O4

>  <LogS>
-2.09

$$$$
-5.69
  Marvin  04201017302D          

 22 23  0  0  0  0            999 V2000
    0.1764   -1.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381   -2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381   -3.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525   -1.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525   -1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    1.4395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6815   -1.0355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1764    0.6145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    0.2789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    1.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    1.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    1.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    1.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  4  0  0  0  0
  5 11  4  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <CdId>
106

>  <Mol Weight>
347.237

>  <Formula>
C15H20Cl2N2O3

>  <LogS>
-5.69

$$$$
-2.52
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
   -0.5697   -2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529   -1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    0.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    1.3909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    2.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    1.3909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650    0.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <CdId>
790

>  <Mol Weight>
226.2722

>  <Formula>
C11H18N2O3

>  <LogS>
-2.52

$$$$
-6.29
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
    0.1905   -2.5850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -1.7600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    0.7150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  9 14  4  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <CdId>
1600

>  <Mol Weight>
257.543

>  <Formula>
C12H7Cl3

>  <LogS>
-6.29

$$$$
-1.26
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
    0.6888   -1.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -0.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -0.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -0.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    1.0495    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8621    1.0136    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3431    1.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  2  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  2  10   1  11  -1
M  END
>  <CdId>
1432

>  <Mol Weight>
171.154

>  <Formula>
C6H9N3O3

>  <LogS>
-1.26

$$$$
-2
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
   -0.2858   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <CdId>
547

>  <Mol Weight>
92.567

>  <Formula>
C4H9Cl

>  <LogS>
-2.0

$$$$
-3.02
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
   -1.3337   -2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -2.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    0.7425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    1.9800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.7425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -0.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  4  0  0  0  0
 13 14  4  0  0  0  0
  5 14  4  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <CdId>
1568

>  <Mol Weight>
209.2881

>  <Formula>
C11H19N3O

>  <LogS>
-3.02

$$$$
-1.77
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
   -1.5141   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195    0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819    0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7571    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -0.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  1   5   1
M  END
>  <CdId>
380

>  <Mol Weight>
130.2511

>  <Formula>
C8H20N

>  <LogS>
-1.77

$$$$
-3.22
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
   -0.7761   -2.1006    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0309   -1.9291    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5829   -2.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -0.0646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -0.4771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    0.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    2.0549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    0.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  4  8  4  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
>  <CdId>
1548

>  <Mol Weight>
214.202

>  <Formula>
C6H6N4O3S

>  <LogS>
-3.22

$$$$
1.13
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    1.1432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
>  <CdId>
1531

>  <Mol Weight>
74.0818

>  <Formula>
C2H6N2O

>  <LogS>
1.13

$$$$
-4.4
  Marvin  04201017302D          

 25 28  0  0  0  0            999 V2000
   -2.9722    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    2.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2577    1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288    1.9305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143    1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002    0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -0.5445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143   -0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143   -1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -2.1945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436   -1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436   -0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580   -0.5445    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288    2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 10 15  4  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  4  0  0  0  0
  9 23  1  0  0  0  0
 17 23  4  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
M  CHG  1   2   1
M  END
>  <CdId>
1311

>  <Mol Weight>
374.951

>  <Formula>
C20H25ClN3S

>  <LogS>
-4.4

$$$$
-9.7
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    2.1434   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
  7 16  4  0  0  0  0
 16 17  4  0  0  0  0
  2 17  4  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <CdId>
1026

>  <Mol Weight>
403.731

>  <Formula>
C10Cl8

>  <LogS>
-9.7

$$$$
-4.32
  Marvin  04201017302D          

 30 34  0  0  0  0            999 V2000
    3.6694    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205    1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9766    0.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   -0.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3595    0.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <CdId>
1422

>  <Mol Weight>
420.4712

>  <Formula>
C23H29FO6

>  <LogS>
-4.32

$$$$
-0.13
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
   -1.4364   -0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1653    0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941    1.0789    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7373   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085   -1.1009    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5381   -0.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
>  <CdId>
471

>  <Mol Weight>
149.211

>  <Formula>
C5H11NO2S

>  <LogS>
-0.13

$$$$
-2.05
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
    1.7147   -2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -2.0075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  6 11  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <CdId>
1382

>  <Mol Weight>
209.2417

>  <Formula>
C11H15NO3

>  <LogS>
-2.05

$$$$
-5.05
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    2.8579    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <CdId>
997

>  <Mol Weight>
126.2392

>  <Formula>
C9H18

>  <LogS>
-5.05

$$$$
1.12
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
   -0.2858   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <CdId>
20

>  <Mol Weight>
76.0547

>  <Formula>
CH4N2O2

>  <LogS>
1.12

$$$$
0.97
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    1.1432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
>  <CdId>
556

>  <Mol Weight>
75.0666

>  <Formula>
C2H5NO2

>  <LogS>
0.97

$$$$
1.13
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    1.1432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  CHG  1   4  -1
M  END
>  <CdId>
235

>  <Mol Weight>
73.0706

>  <Formula>
C3H5O2

>  <LogS>
1.13

$$$$
-5.23
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
  2 11  4  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <CdId>
1608

>  <Mol Weight>
162.2713

>  <Formula>
C12H18

>  <LogS>
-5.23

$$$$
-5.41
  Marvin  04201017302D          

 21 25  0  0  0  0            999 V2000
   -1.1883   -1.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471   -0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   -0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   -0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326    0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    0.7762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108   -0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964    0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471   -0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0317   -1.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -1.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <CdId>
765

>  <Mol Weight>
306.506

>  <Formula>
C19H30OS

>  <LogS>
-5.41

$$$$
0.54
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.7939   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    1.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  3  9  4  0  0  0  0
M  END
>  <CdId>
801

>  <Mol Weight>
122.1644

>  <Formula>
C8H10O

>  <LogS>
0.54

$$$$
-0.55
  Marvin  04201017302D          

 10  9  0  0  0  0            999 V2000
    0.8250    1.5718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2860    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.1429    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
>  <CdId>
1033

>  <Mol Weight>
146.1445

>  <Formula>
C5H10N2O3

>  <LogS>
-0.55

$$$$
-3.66
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    3.6914    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954    1.4438    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3099    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 10 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
  7 17  4  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  1   9  -1
M  END
>  <CdId>
586

>  <Mol Weight>
248.2314

>  <Formula>
C13H12O5

>  <LogS>
-3.66

$$$$
-2.64
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    0.5834   -0.5834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -0.5834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    0.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    0.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <CdId>
213

>  <Mol Weight>
120.914

>  <Formula>
CCl2F2

>  <LogS>
-2.64

$$$$
-2.65
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
    1.7351   -1.0607    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0207   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  5 14  4  0  0  0  0
  9 14  4  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
1340

>  <Mol Weight>
185.1987

>  <Formula>
C12H9O2

>  <LogS>
-2.65

$$$$
-3.35
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
    1.3813   -2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -2.3650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813   -1.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -1.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  6 12  4  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <CdId>
304

>  <Mol Weight>
207.2689

>  <Formula>
C12H17NO2

>  <LogS>
-3.35

$$$$
-3.4
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
    1.1227   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -1.4143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -0.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <CdId>
824

>  <Mol Weight>
215.356

>  <Formula>
C11H21NOS

>  <LogS>
-3.4

$$$$
-3.16
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
    0.2116   -0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <CdId>
365

>  <Mol Weight>
96.1702

>  <Formula>
C7H12

>  <LogS>
-3.16

$$$$
-0.81
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    1.5310    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <CdId>
151

>  <Mol Weight>
100.1589

>  <Formula>
C6H12O

>  <LogS>
-0.81

$$$$
0.7
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    1.7862    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
1401

>  <Mol Weight>
122.1198

>  <Formula>
C4H10O4

>  <LogS>
0.7

$$$$
-1.49
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.9281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.3094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
M  END
>  <CdId>
1585

>  <Mol Weight>
112.0868

>  <Formula>
C4H4N2O2

>  <LogS>
-1.49

$$$$
-1.8
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
   -0.7145   -1.4208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0083    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
>  <CdId>
1561

>  <Mol Weight>
123.1094

>  <Formula>
C6H5NO2

>  <LogS>
-1.8

$$$$
1.05
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.5851    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -0.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213    0.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <CdId>
1476

>  <Mol Weight>
90.121

>  <Formula>
C4H10O2

>  <LogS>
1.05

$$$$
-3.05
  Marvin  04201017302D          

 17 17  0  0  0  0            999 V2000
   -1.5550   -4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -1.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -0.2912    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.5884    0.5338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    0.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366    0.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    3.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 12 17  4  0  0  0  0
M  CHG  1   8  -1
M  END
>  <CdId>
1265

>  <Mol Weight>
255.313

>  <Formula>
C11H15N2O3S

>  <LogS>
-3.05

$$$$
-4.37
  Marvin  04201017302D          

 10 11  0  0  0  0            999 V2000
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <CdId>
532

>  <Mol Weight>
132.2023

>  <Formula>
C10H12

>  <LogS>
-4.37

$$$$
-2.54
  Marvin  04201017302D          

 20 21  0  0  0  0            999 V2000
   -0.9645   -1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -1.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501    1.0519    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.4644    0.6394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    1.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -0.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933   -1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223   -1.0106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790    1.0519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079    1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -0.1856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  4  0  0  0  0
 10 16  4  0  0  0  0
  5 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
  3 20  4  0  0  0  0
M  CHG  1   6  -1
M  END
>  <CdId>
125

>  <Mol Weight>
293.322

>  <Formula>
C12H13N4O3S

>  <LogS>
-2.54

$$$$
-5.21
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
    1.0207   -1.0607    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    1.4143    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  9 14  4  0  0  0  0
M  END
>  <CdId>
652

>  <Mol Weight>
223.098

>  <Formula>
C12H8Cl2

>  <LogS>
-5.21

$$$$
-7.25
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    1.2503   -2.2688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    1.0312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    1.4438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -0.2062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
  7  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
  9 16  4  0  0  0  0
M  END
>  <CdId>
377

>  <Mol Weight>
291.988

>  <Formula>
C12H6Cl4

>  <LogS>
-7.25

$$$$
-4.37
  Marvin  04201017302D          

 29 32  0  0  0  0            999 V2000
    4.0975   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513   -1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -2.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -2.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -1.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572    0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564    2.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853    2.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    2.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853    0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564    0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -0.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <CdId>
205

>  <Mol Weight>
402.4807

>  <Formula>
C23H30O6

>  <LogS>
-4.37

$$$$
-6.21
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
    0.0953   -2.9150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    2.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    2.8600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    0.3850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  5  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  4  0  0  0  0
  8 14  4  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <CdId>
84

>  <Mol Weight>
257.543

>  <Formula>
C12H7Cl3

>  <LogS>
-6.21

$$$$
-3.76
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
   -0.2041   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -2.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    2.5339    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    1.7089    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
  7 14  4  0  0  0  0
M  END
>  <CdId>
1186

>  <Mol Weight>
233.095

>  <Formula>
C9H10Cl2N2O

>  <LogS>
-3.76

$$$$
-3.74
  Marvin  04201017302D          

 20 21  0  0  0  0            999 V2000
   -0.0382   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -2.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -3.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -0.8535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228    0.1860    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2708    0.7991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    0.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812    1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882    1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853    2.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373    3.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    2.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528   -1.2660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  4  0  0  0  0
 13 19  4  0  0  0  0
  8 20  4  0  0  0  0
  5 20  4  0  0  0  0
M  CHG  1   9  -1
M  END
>  <CdId>
17

>  <Mol Weight>
311.403

>  <Formula>
C12H15N4O2S2

>  <LogS>
-3.74

$$$$
-4.31
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    2.6594    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    0.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274    1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419    0.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    0.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -2.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  4  0  0  0  0
  6 12  4  0  0  0  0
 12 13  4  0  0  0  0
  3 13  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <CdId>
1260

>  <Mol Weight>
245.2937

>  <Formula>
C15H17O3

>  <LogS>
-4.31

$$$$
1.1
  Marvin  04201017302D          

  6  6  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  1  6  4  0  0  0  0
M  END
>  <CdId>
236

>  <Mol Weight>
80.088

>  <Formula>
C4H4N2

>  <LogS>
1.1

$$$$
-0.7
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.9281    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
M  END
>  <CdId>
126

>  <Mol Weight>
128.556

>  <Formula>
C6H5ClO

>  <LogS>
-0.7

$$$$
-0.77
  Marvin  04201017302D          

 32 34  0  0  0  0            999 V2000
   -2.0988   -2.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -0.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988   -0.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    0.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    0.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    0.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -0.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -1.3664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -0.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -2.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315   -1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315   -0.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736    1.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    2.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    1.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    1.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132    1.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277    0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422    0.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422   -0.9539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 12 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 15 20  4  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <CdId>
140

>  <Mol Weight>
457.4285

>  <Formula>
C20H27NO11

>  <LogS>
-0.77

$$$$
-0.63
  Marvin  04201017302D          

  3  2  0  0  0  0            999 V2000
    0.7145    0.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <CdId>
1090

>  <Mol Weight>
84.933

>  <Formula>
CH2Cl2

>  <LogS>
-0.63

$$$$
-0.19
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.5851    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213    0.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
>  <CdId>
397

>  <Mol Weight>
86.1323

>  <Formula>
C5H10O

>  <LogS>
-0.19

$$$$
-2.8
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.1429   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -0.7425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  2  9  4  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <CdId>
675

>  <Mol Weight>
156.609

>  <Formula>
C8H9ClO

>  <LogS>
-2.8

$$$$
0.81
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
M  END
>  <CdId>
895

>  <Mol Weight>
110.1106

>  <Formula>
C6H6O2

>  <LogS>
0.81

$$$$
-1.6
  Marvin  04201017302D          

  3  2  0  0  0  0            999 V2000
    0.7145    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <CdId>
1398

>  <Mol Weight>
155.9656

>  <Formula>
C2H5I

>  <LogS>
-1.6

$$$$
-10.41
  Marvin  04201017302D          

 21 22  0  0  0  0            999 V2000
   -1.4289   -2.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.5500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.5500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  4  0  0  0  0
  2  9  4  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 11 20  4  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <CdId>
1187

>  <Mol Weight>
464.213

>  <Formula>
C12HCl9

>  <LogS>
-10.41

$$$$
-6.96
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    0.2382   -2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.2750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.5500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    2.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.5500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 10 17  4  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <CdId>
434

>  <Mol Weight>
360.878

>  <Formula>
C12H4Cl6

>  <LogS>
-6.96

$$$$
-5.24
  Marvin  04201017302D          

 26 28  0  0  0  0            999 V2000
   -3.6218    1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8593    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968    0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823    0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -1.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448   -0.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323   -1.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -1.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -1.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302   -1.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -1.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677    0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    1.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    1.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 17 22  4  0  0  0  0
 15 23  4  0  0  0  0
 11 23  4  0  0  0  0
  6 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <CdId>
209

>  <Mol Weight>
350.4507

>  <Formula>
C23H26O3

>  <LogS>
-5.24

$$$$
-2.82
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.6252   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
M  END
>  <CdId>
89

>  <Mol Weight>
104.1491

>  <Formula>
C8H8

>  <LogS>
-2.82

$$$$
-2.99
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
   -0.6549   -2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    2.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  4  0  0  0  0
  6 12  4  0  0  0  0
M  END
>  <CdId>
491

>  <Mol Weight>
164.2441

>  <Formula>
C11H16O

>  <LogS>
-2.99

$$$$
-8.66
  Marvin  04201017302D          

 22 26  0  0  0  0            999 V2000
   -2.3707   -1.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707   -1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -1.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -2.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -2.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -1.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4871    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2273   -0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  1  6  4  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 14 19  4  0  0  0  0
 19 20  4  0  0  0  0
 11 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
  4 22  4  0  0  0  0
  9 22  4  0  0  0  0
M  END
>  <CdId>
422

>  <Mol Weight>
278.3466

>  <Formula>
C22H14

>  <LogS>
-8.66

$$$$
-8.4
  Marvin  04201017302D          

 16 15  0  0  0  0            999 V2000
   -5.3585   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <CdId>
740

>  <Mol Weight>
226.4412

>  <Formula>
C16H34

>  <LogS>
-8.4

$$$$
-4.47
  Marvin  04201017302D          

 21 21  0  0  0  0            999 V2000
    1.2929   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -2.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -1.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -0.4321    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5650   -1.2571    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2795   -0.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    2.0429    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8506    2.4554    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5784    2.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7054    0.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
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  9 11  4  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  CHG  4  12   1  13  -1  15   1  16  -1
M  END
>  <CdId>
1119

>  <Mol Weight>
296.2759

>  <Formula>
C13H16N2O6

>  <LogS>
-4.47

$$$$
-1.85
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  CHG  1   8   1
M  END
>  <CdId>
1138

>  <Mol Weight>
116.2245

>  <Formula>
C7H18N

>  <LogS>
-1.85

$$$$
-4.92
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    0.1786   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
  9 16  4  0  0  0  0
M  END
>  <CdId>
454

>  <Mol Weight>
253.127

>  <Formula>
C12H10Cl2N2

>  <LogS>
-4.92

$$$$
-0.68
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
M  END
>  <CdId>
610

>  <Mol Weight>
108.1378

>  <Formula>
C7H8O

>  <LogS>
-0.68

$$$$
-3.66
  Marvin  04201017302D          

 30 33  0  0  0  0            999 V2000
   -1.2347    3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    1.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    1.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    1.3613    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9492    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781   -0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492   -0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -1.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -1.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -0.7012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6232   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -2.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    0.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232    1.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 10 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
  7 17  4  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  4  0  0  0  0
 23 24  4  0  0  0  0
 24 25  4  0  0  0  0
 25 26  4  0  0  0  0
 26 27  4  0  0  0  0
 22 27  4  0  0  0  0
 27 28  4  0  0  0  0
 28 29  4  0  0  0  0
 19 29  4  0  0  0  0
 29 30  1  0  0  0  0
M  CHG  2   9  -1  21  -1
M  END
>  <CdId>
285

>  <Mol Weight>
408.3576

>  <Formula>
C22H16O8

>  <LogS>
-3.66

$$$$
-4.3
  Marvin  04201017302D          

 22 25  0  0  0  0            999 V2000
    0.9091    1.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    1.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611   -1.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900   -1.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045   -1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -1.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045   -0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525   -0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    1.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    2.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
  5 15  1  0  0  0  0
  9 15  4  0  0  0  0
  6 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  3  0  0  0  0
M  END
>  <CdId>
1296

>  <Mol Weight>
296.4034

>  <Formula>
C20H24O2

>  <LogS>
-4.3

$$$$
-3.61
  Marvin  04201017302D          

 20 21  0  0  0  0            999 V2000
   -0.0748    0.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    0.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    0.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    1.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647   -0.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    0.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    2.9598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -1.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -2.8472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -2.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -2.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  4  0  0  0  0
  9 15  4  0  0  0  0
  7 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 16 20  4  0  0  0  0
M  END
>  <CdId>
93

>  <Mol Weight>
293.749

>  <Formula>
C14H16ClN3O2

>  <LogS>
-3.61

$$$$
-1.59
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
    1.5938   -0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -0.7933    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9785    0.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  1  12  -1
M  END
>  <CdId>
1142

>  <Mol Weight>
179.1495

>  <Formula>
C9H7O4

>  <LogS>
-1.59

$$$$
-1.28
  Marvin  04201017302D          

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <CdId>
1281

>  <Mol Weight>
34.0329

>  <Formula>
CH3F

>  <LogS>
-1.28

$$$$
-0.63
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
   -0.7536   -0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213    0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    0.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <CdId>
1276

>  <Mol Weight>
88.1051

>  <Formula>
C4H8O2

>  <LogS>
-0.63

$$$$
-6.51
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
   -1.1114   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  4  0  0  0  0
  5 11  4  0  0  0  0
  4 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 12 17  4  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <CdId>
416

>  <Mol Weight>
320.041

>  <Formula>
C14H10Cl4

>  <LogS>
-6.51

$$$$
-1.6
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
   -0.2062    1.0717    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.3572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.0717    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.3572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <CdId>
602

>  <Mol Weight>
100.015

>  <Formula>
C2F4

>  <LogS>
-1.6

$$$$
-7.35
  Marvin  04201017302D          

 19 22  0  0  0  0            999 V2000
   -0.4888    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178    1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 10 19  4  0  0  0  0
 14 19  4  0  0  0  0
M  END
>  <CdId>
958

>  <Mol Weight>
242.3145

>  <Formula>
C19H14

>  <LogS>
-7.35

$$$$
-7.42
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
   -1.4289   -2.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.5500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
  7  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
  9 17  4  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <CdId>
445

>  <Mol Weight>
360.878

>  <Formula>
C12H4Cl6

>  <LogS>
-7.42

$$$$
-0.85
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
595

>  <Mol Weight>
107.1531

>  <Formula>
C7H9N

>  <LogS>
-0.85

$$$$
0.43
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    1.1432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <CdId>
314

>  <Mol Weight>
74.1216

>  <Formula>
C4H10O

>  <LogS>
0.43

$$$$
-4.22
  Marvin  04201017302D          

 23 25  0  0  0  0            999 V2000
    3.6345    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200    0.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766    1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621    1.6859    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    0.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621    0.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -2.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -2.4391    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0813   -2.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -3.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    0.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
  6 22  4  0  0  0  0
 22 23  4  0  0  0  0
  3 23  4  0  0  0  0
M  CHG  1  19   1
M  END
>  <CdId>
750

>  <Mol Weight>
329.48

>  <Formula>
C19H25N2OS

>  <LogS>
-4.22

$$$$
0.68
  Marvin  04201017302D          

 10  9  0  0  0  0            999 V2000
    1.9800   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -0.5716    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0825   -1.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    0.8574    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0825    1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  2   6  -1   9  -1
M  END
>  <CdId>
72

>  <Mol Weight>
144.1253

>  <Formula>
C6H8O4

>  <LogS>
0.68

$$$$
-4.06
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
    1.1908   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  4 10  4  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <CdId>
1315

>  <Mol Weight>
229.71

>  <Formula>
C9H16ClN5

>  <LogS>
-4.06

$$$$
-0.85
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    0.1021    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    0.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -1.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <CdId>
122

>  <Mol Weight>
103.08

>  <Formula>
C2H5N3O2

>  <LogS>
-0.85

$$$$
-7.05
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
   -1.0927   -2.2324    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -0.5824    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    2.7176    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    1.8926    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    0.2426    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
  9 16  4  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <CdId>
849

>  <Mol Weight>
326.433

>  <Formula>
C12H5Cl5

>  <LogS>
-7.05

$$$$
-4.73
  Marvin  04201017302D          

 15 17  0  0  0  0            999 V2000
    0.0000    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
  2 15  4  0  0  0  0
 10 15  4  0  0  0  0
M  END
>  <CdId>
500

>  <Mol Weight>
194.2286

>  <Formula>
C14H10O

>  <LogS>
-4.73

$$$$
-2.19
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
   -0.2977   -1.8219    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4168   -1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -1.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    0.6531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    0.6531    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0122    1.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  2   1  -1  11  -1
M  END
>  <CdId>
937

>  <Mol Weight>
165.103

>  <Formula>
C7H3NO4

>  <LogS>
-2.19

$$$$
-3.04
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
    1.0271   -1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -3.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    1.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    2.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    2.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <CdId>
1564

>  <Mol Weight>
221.2955

>  <Formula>
C13H19NO2

>  <LogS>
-3.04

$$$$
-4.35
  Marvin  04201017302D          

 11 12  0  0  0  0            999 V2000
    0.6495   -1.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
  6 11  4  0  0  0  0
M  END
>  <CdId>
1048

>  <Mol Weight>
207.067

>  <Formula>
C10H7Br

>  <LogS>
-4.35

$$$$
-2.12
  Marvin  04201017302D          

 10 11  0  0  0  0            999 V2000
    0.4982   -1.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -0.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009    0.8324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -0.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  2 10  4  0  0  0  0
  6 10  4  0  0  0  0
M  STY  1   1 DAT
M  SAL   1  1   7
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  END
>  <CdId>
59

>  <Mol Weight>
135.1267

>  <Formula>
C5H5N5

>  <LogS>
-2.12

$$$$
-7.26
  Marvin  04201017302D          

 17 16  0  0  0  0            999 V2000
    5.7158    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <CdId>
691

>  <Mol Weight>
242.4406

>  <Formula>
C16H34O

>  <LogS>
-7.26

$$$$
-1.71
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
    1.1555   -1.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365   -0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410   -1.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848   -1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362   -0.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217    1.1872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    1.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072    1.1872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217   -0.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <CdId>
836

>  <Mol Weight>
210.2298

>  <Formula>
C10H14N2O3

>  <LogS>
-1.71

$$$$
-2.36
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
   -1.6971   -0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479    0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497    0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
>  <CdId>
876

>  <Mol Weight>
82.1436

>  <Formula>
C6H10

>  <LogS>
-2.36

$$$$
-2.67
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.5469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.9281    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
M  END
>  <CdId>
1123

>  <Mol Weight>
174.998

>  <Formula>
C6H4BrF

>  <LogS>
-2.67

$$$$
-2.93
  Marvin  04201017302D          

 20 20  0  0  0  0            999 V2000
    0.5001   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 11 20  4  0  0  0  0
  7 20  4  0  0  0  0
M  END
>  <CdId>
450

>  <Mol Weight>
279.3348

>  <Formula>
C14H21N3O3

>  <LogS>
-2.93

$$$$
-4.51
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <CdId>
202

>  <Mol Weight>
290.83

>  <Formula>
C6H6Cl6

>  <LogS>
-4.51

$$$$
-1.51
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    0.4125    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  CHG  2   4   1   7  -1
M  END
>  <CdId>
628

>  <Mol Weight>
117.1066

>  <Formula>
C3H7N3O2

>  <LogS>
-1.51

$$$$
-3.75
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.5716   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  4  0  0  0  0
  9 10  4  0  0  0  0
  3 10  4  0  0  0  0
M  END
>  <CdId>
1559

>  <Mol Weight>
134.2182

>  <Formula>
C10H14

>  <LogS>
-3.75

$$$$
-4.61
  Marvin  04201017302D          

 24 26  0  0  0  0            999 V2000
    1.8871   -1.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -1.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    0.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    1.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    0.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    1.8342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4582    0.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265    0.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    1.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    0.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -1.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239   -1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814   -1.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  3 24  4  0  0  0  0
 10 24  4  0  0  0  0
M  END
>  <CdId>
306

>  <Mol Weight>
352.766

>  <Formula>
C17H17ClO6

>  <LogS>
-4.61

$$$$
-3.58
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
   -0.2062    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <CdId>
1486

>  <Mol Weight>
86.1754

>  <Formula>
C6H14

>  <LogS>
-3.58

$$$$
-4.02
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
   -0.6595   -1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -1.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694   -0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -0.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    0.9837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.8087    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    0.9837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -0.6663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
  3 12  4  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <CdId>
886

>  <Mol Weight>
261.917

>  <Formula>
C7H4Cl4O2

>  <LogS>
-4.02

$$$$
-1.38
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    1.1432   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
M  END
>  <CdId>
742

>  <Mol Weight>
136.191

>  <Formula>
C9H12O

>  <LogS>
-1.38

$$$$
-1.68
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
    1.7037   -1.4279    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9893   -1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -2.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -0.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -0.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
1450

>  <Mol Weight>
178.1647

>  <Formula>
C9H8NO3

>  <LogS>
-1.68

$$$$
-4.79
  Marvin  04201017302D          

 25 28  0  0  0  0            999 V2000
    3.0340   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878   -1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -2.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -1.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908   -0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807    1.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083   -0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -1.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -1.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -2.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  3  0  0  0  0
M  END
>  <CdId>
745

>  <Mol Weight>
340.4559

>  <Formula>
C22H28O3

>  <LogS>
-4.79

$$$$
-3.94
  Marvin  04201017302D          

 12 11  0  0  0  0            999 V2000
    3.8203    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809   -0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943    0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -0.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760   -0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    0.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <CdId>
1195

>  <Mol Weight>
170.2918

>  <Formula>
C11H22O

>  <LogS>
-3.94

$$$$
0.87
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    0.2357    1.0207    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6482    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    0.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    0.3062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0018   -1.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  CHG  2   1  -1   6  -1
M  END
>  <CdId>
641

>  <Mol Weight>
102.0456

>  <Formula>
C3H2O4

>  <LogS>
0.87

$$$$
0.01
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.6430   -2.0213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -1.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -1.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    1.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
M  END
>  <CdId>
1485

>  <Mol Weight>
137.1393

>  <Formula>
C6H7N3O

>  <LogS>
0.01

$$$$
-1.02
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
   -0.0476   -1.6775    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6668   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813   -1.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -1.2650    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4766   -0.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    1.2100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4766    0.7975    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7621    2.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  4   1  -1  11  -1  13   1  14  -1
M  END
>  <CdId>
1132

>  <Mol Weight>
209.1125

>  <Formula>
C8H3NO6

>  <LogS>
-1.02

$$$$
-1.01
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
   -0.9186   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <CdId>
1152

>  <Mol Weight>
102.1317

>  <Formula>
C5H10O2

>  <LogS>
-1.01

$$$$
-4.16
  Marvin  04201017302D          

 23 25  0  0  0  0            999 V2000
    0.5281   -1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -0.7565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281    1.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    0.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715    1.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    1.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    1.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443   -0.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298   -1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153   -0.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -1.1690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  7 12  4  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 15 20  4  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <CdId>
531

>  <Mol Weight>
331.346

>  <Formula>
C15H13N3O4S

>  <LogS>
-4.16

$$$$
-0.54
  Marvin  04201017302D          

 10  9  0  0  0  0            999 V2000
    2.3231   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435   -0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -1.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    0.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <CdId>
1248

>  <Mol Weight>
146.2273

>  <Formula>
C8H18O2

>  <LogS>
-0.54

$$$$
-8.49
  Marvin  04201017302D          

 20 24  0  0  0  0            999 V2000
    2.9480   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182    0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091    1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    0.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460   -0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835   -1.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
  6 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
  4 18  4  0  0  0  0
 18 19  4  0  0  0  0
  1 19  4  0  0  0  0
 15 20  4  0  0  0  0
  7 20  4  0  0  0  0
 11 20  4  0  0  0  0
M  END
>  <CdId>
1036

>  <Mol Weight>
252.3093

>  <Formula>
C20H12

>  <LogS>
-8.49

$$$$
-5.28
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
    0.1021   -2.7107    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.5893    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  5  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <CdId>
388

>  <Mol Weight>
223.098

>  <Formula>
C12H8Cl2

>  <LogS>
-5.28

$$$$
-3.63
  Marvin  04201017302D          

 11 10  0  0  0  0            999 V2000
    3.5724    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <CdId>
260

>  <Mol Weight>
158.2811

>  <Formula>
C10H22O

>  <LogS>
-3.63

$$$$
-1.45
  Marvin  04201017302D          

 10 11  0  0  0  0            999 V2000
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
  9 10  4  0  0  0  0
  1 10  4  0  0  0  0
M  END
>  <CdId>
1316

>  <Mol Weight>
129.1586

>  <Formula>
C9H7N

>  <LogS>
-1.45

$$$$
-6.7
  Marvin  04201017302D          

 29 31  0  0  0  0            999 V2000
    2.1190   -1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    1.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   -0.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.4740    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -1.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881    0.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881    1.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    2.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    2.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619    3.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619    1.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619    0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -0.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763   -0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888   -1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763   -2.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -2.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -1.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  4  0  0  0  0
 13 19  4  0  0  0  0
 19 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  4  0  0  0  0
 23 24  1  0  0  0  0
 23 25  4  0  0  0  0
 25 26  4  0  0  0  0
 26 27  4  0  0  0  0
 27 28  4  0  0  0  0
 22 28  4  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <CdId>
1570

>  <Mol Weight>
416.361

>  <Formula>
C21H21O7P

>  <LogS>
-6.7

$$$$
-3.98
  Marvin  04201017302D          

 26 29  0  0  0  0            999 V2000
   -3.1327    3.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    1.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    1.9356    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2748    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -0.5394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -1.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -2.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -1.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -2.1894    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -1.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -2.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831   -1.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -0.1269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037    3.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 10 15  4  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
  9 22  1  0  0  0  0
 17 22  4  0  0  0  0
 20 23  1  0  0  0  0
 23 24  3  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
M  CHG  1   5   1
M  END
>  <CdId>
739

>  <Mol Weight>
366.5

>  <Formula>
C21H24N3OS

>  <LogS>
-3.98

$$$$
-3.67
  Marvin  04201017302D          

 14 16  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  6 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  4 13  4  0  0  0  0
 13 14  4  0  0  0  0
  1 14  4  0  0  0  0
M  END
>  <CdId>
972

>  <Mol Weight>
179.2173

>  <Formula>
C13H9N

>  <LogS>
-3.67

$$$$
-3
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
    1.2091   -2.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -2.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -0.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    2.3481    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    1.5231    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
  6 13  4  0  0  0  0
M  END
>  <CdId>
1403

>  <Mol Weight>
218.08

>  <Formula>
C9H9Cl2NO

>  <LogS>
-3.0

$$$$
-0.09
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    1.4292    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <CdId>
726

>  <Mol Weight>
74.1216

>  <Formula>
C4H10O

>  <LogS>
-0.09

$$$$
-9.33
  Marvin  04201017302D          

 24 30  0  0  0  0            999 V2000
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
  1 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
  3 20  4  0  0  0  0
 20 21  4  0  0  0  0
  6 21  4  0  0  0  0
 21 22  4  0  0  0  0
  9 22  4  0  0  0  0
 22 23  4  0  0  0  0
 12 23  4  0  0  0  0
 23 24  4  0  0  0  0
 15 24  4  0  0  0  0
 19 24  4  0  0  0  0
M  END
>  <CdId>
1551

>  <Mol Weight>
300.3521

>  <Formula>
C24H12

>  <LogS>
-9.33

$$$$
-0.49
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
    0.2116   -0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928    0.7433    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
M  CHG  1   5   1
M  END
>  <CdId>
934

>  <Mol Weight>
100.1821

>  <Formula>
C6H14N

>  <LogS>
-0.49

$$$$
-1.55
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.1588   -1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    1.7417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -0.7333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <CdId>
1343

>  <Mol Weight>
163.001

>  <Formula>
C6H4Cl2O

>  <LogS>
-1.55

$$$$
-0.35
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
   -0.2598   -2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -1.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  6 11  4  0  0  0  0
M  END
>  <CdId>
1491

>  <Mol Weight>
151.1626

>  <Formula>
C8H9NO2

>  <LogS>
-0.35

$$$$
-2.68
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    1.3883    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883    0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027    0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    0.2297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551    0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841    0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -1.0078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -0.5953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783   -0.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -1.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  7 12  4  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <CdId>
1335

>  <Mol Weight>
240.279

>  <Formula>
C10H12N2O3S

>  <LogS>
-2.68

$$$$
-4.62
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
    0.0000   -2.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  5  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
M  END
>  <CdId>
258

>  <Mol Weight>
168.2344

>  <Formula>
C13H12

>  <LogS>
-4.62

$$$$
-3.19
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <CdId>
1025

>  <Mol Weight>
203.83

>  <Formula>
C2Cl4F2

>  <LogS>
-3.19

$$$$
-0.96
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
   -0.7145   -1.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
M  END
>  <CdId>
629

>  <Mol Weight>
121.1366

>  <Formula>
C7H7NO

>  <LogS>
-0.96

$$$$
0.4
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
M  END
>  <CdId>
99

>  <Mol Weight>
107.1531

>  <Formula>
C7H9N

>  <LogS>
0.4

$$$$
-1.12
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    2.1440    0.1768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    0.1768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <CdId>
671

>  <Mol Weight>
143.012

>  <Formula>
C4H8Cl2O

>  <LogS>
-1.12

$$$$
-2.87
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
    0.1905   -2.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.4675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -0.0550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -1.7050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  6 11  4  0  0  0  0
  5 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
  2 14  4  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <CdId>
418

>  <Mol Weight>
222.651

>  <Formula>
C10H9ClN3O

>  <LogS>
-2.87

$$$$
-1.2
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
   -0.0794   -1.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    1.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  4  0  0  0  0
  8  9  4  0  0  0  0
  2  9  4  0  0  0  0
M  END
>  <CdId>
1380

>  <Mol Weight>
122.1644

>  <Formula>
C8H10O

>  <LogS>
-1.2

$$$$
-1.66
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
    1.2248   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <CdId>
57

>  <Mol Weight>
194.184

>  <Formula>
C10H10O4

>  <LogS>
-1.66

$$$$
-0.49
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    1.6705    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422   -0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823    0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -0.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <CdId>
1567

>  <Mol Weight>
102.1748

>  <Formula>
C6H14O

>  <LogS>
-0.49

$$$$
-6.57
  Marvin  04201017302D          

 16 18  0  0  0  0            999 V2000
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
  2 16  4  0  0  0  0
 11 16  4  0  0  0  0
M  END
>  <CdId>
565

>  <Mol Weight>
206.2824

>  <Formula>
C16H14

>  <LogS>
-6.57

$$$$
-0.85
  Marvin  04201017302D          

 20 21  0  0  0  0            999 V2000
   -0.4287   -2.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -0.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147    1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    1.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    1.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  7 12  4  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <CdId>
567

>  <Mol Weight>
286.2778

>  <Formula>
C13H18O7

>  <LogS>
-0.85

$$$$
1.23
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  CHG  1   4   1
M  END
>  <CdId>
28

>  <Mol Weight>
60.1182

>  <Formula>
C3H10N

>  <LogS>
1.23

$$$$
-1.14
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.4547   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    0.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -0.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  3 10  4  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <CdId>
307

>  <Mol Weight>
152.1473

>  <Formula>
C8H8O3

>  <LogS>
-1.14

$$$$
-1.16
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
   -0.1786   -1.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    0.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    1.5469    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9648    0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  1  11  -1
M  END
>  <CdId>
642

>  <Mol Weight>
169.1116

>  <Formula>
C7H5O5

>  <LogS>
-1.16

$$$$
-2.09
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
    2.0482   -2.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -1.2650    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -0.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242    0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242    1.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387   -0.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531    0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <CdId>
1514

>  <Mol Weight>
225.307

>  <Formula>
C11H15NO2S

>  <LogS>
-2.09

$$$$
-0.92
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
   -0.7145   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
M  END
>  <CdId>
167

>  <Mol Weight>
122.1644

>  <Formula>
C8H10O

>  <LogS>
-0.92

$$$$
-2.4
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.5851    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.7651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213    0.5851    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <CdId>
1535

>  <Mol Weight>
127.012

>  <Formula>
C4H8Cl2

>  <LogS>
-2.4

$$$$
-0.73
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
   -1.4289   -1.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
M  END
>  <CdId>
1419

>  <Mol Weight>
181.2316

>  <Formula>
C10H15NO2

>  <LogS>
-0.73

$$$$
-3.48
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
   -1.8988   -2.0829    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1451   -2.4185    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0588   -3.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -1.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    0.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648    1.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    1.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    2.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    2.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648    2.6636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    1.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451    1.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -1.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 17  4  0  0  0  0
  4 17  4  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
>  <CdId>
722

>  <Mol Weight>
238.157

>  <Formula>
C8H6N4O5

>  <LogS>
-3.48

$$$$
-2.43
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
   -0.5697   -2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529   -1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    0.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    1.3909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    2.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    1.3909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650    0.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <CdId>
528

>  <Mol Weight>
224.2563

>  <Formula>
C11H16N2O3

>  <LogS>
-2.43

$$$$
-1.47
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
    1.0716    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <CdId>
385

>  <Mol Weight>
78.541

>  <Formula>
C3H7Cl

>  <LogS>
-1.47

$$$$
-1.66
  Marvin  04201017302D          

 17 17  0  0  0  0            999 V2000
    0.0841   -1.6015    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0841   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    0.8735    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6304   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -0.7765    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3449   -1.6015    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0594   -0.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    1.6985    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6304    2.1110    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7985    2.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130   -0.7765    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5130   -1.6015    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2275   -0.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  CHG  8   1  -1   7  -1   9   1  10  -1  12   1  13  -1  15   1  16  -1
M  END
>  <CdId>
1007

>  <Mol Weight>
243.0874

>  <Formula>
C6HN3O8

>  <LogS>
-1.66

$$$$
-0.83
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <CdId>
58

>  <Mol Weight>
114.1026

>  <Formula>
C4H6N2O2

>  <LogS>
-0.83

$$$$
-2.38
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <CdId>
27

>  <Mol Weight>
236.333

>  <Formula>
C3H5Br2Cl

>  <LogS>
-2.38

$$$$
-1.82
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.5001   -1.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -1.1962    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6433    0.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  1   9  -1
M  END
>  <CdId>
687

>  <Mol Weight>
137.1128

>  <Formula>
C7H5O3

>  <LogS>
-1.82

$$$$
-0.6
  Marvin  04201017302D          

 15 14  0  0  0  0            999 V2000
   -2.0525   -1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629    0.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    0.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -0.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876   -0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198   -1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336   -0.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532    0.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709    0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <CdId>
112

>  <Mol Weight>
218.2039

>  <Formula>
C9H14O6

>  <LogS>
-0.6

$$$$
-1.38
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    0.4125    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <CdId>
413

>  <Mol Weight>
116.2013

>  <Formula>
C7H16O

>  <LogS>
-1.38

$$$$
1.23
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
    1.0716    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  CHG  1   4   1
M  END
>  <CdId>
371

>  <Mol Weight>
60.1182

>  <Formula>
C3H10N

>  <LogS>
1.23

$$$$
-3.69
  Marvin  04201017302D          

 10  9  0  0  0  0            999 V2000
    2.0625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <CdId>
419

>  <Mol Weight>
138.2499

>  <Formula>
C10H18

>  <LogS>
-3.69

$$$$
-2.59
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    1.9776    0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970    0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    0.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <CdId>
222

>  <Mol Weight>
96.1702

>  <Formula>
C7H12

>  <LogS>
-2.59

$$$$
-3.12
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
    0.1905   -2.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.4675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -0.0550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -1.7050    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  6 11  4  0  0  0  0
  5 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
  2 14  4  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <CdId>
19

>  <Mol Weight>
267.102

>  <Formula>
C10H9BrN3O

>  <LogS>
-3.12

$$$$
-4.95
  Marvin  04201017302D          

 20 21  0  0  0  0            999 V2000
   -1.7505    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    2.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    3.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -2.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -3.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  4  0  0  0  0
  4 10  4  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  4  0  0  0  0
 12 18  4  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <CdId>
196

>  <Mol Weight>
266.3343

>  <Formula>
C18H18O2

>  <LogS>
-4.95

$$$$
-4.08
  Marvin  04201017302D          

 23 26  0  0  0  0            999 V2000
    2.4728   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179   -0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    0.5714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    1.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    0.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    1.3147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    1.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365    1.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -0.8576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341   -1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -2.1698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4703   -1.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    0.1589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  9 14  4  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 16 22  4  0  0  0  0
 22 23  1  0  0  0  0
  2 23  4  0  0  0  0
  5 23  4  0  0  0  0
M  END
>  <CdId>
1022

>  <Mol Weight>
343.21

>  <Formula>
C17H12Cl2N4

>  <LogS>
-4.08

$$$$
-1.6
  Marvin  04201017302D          

 20 20  0  0  0  0            999 V2000
    1.4289   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 13 19  4  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <CdId>
1596

>  <Mol Weight>
279.3315

>  <Formula>
C15H21NO4

>  <LogS>
-1.6

$$$$
-2.02
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.5846   -1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -0.3375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319   -1.0520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569    0.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <CdId>
1625

>  <Mol Weight>
171.217

>  <Formula>
C7H9NO2S

>  <LogS>
-2.02

$$$$
-1.03
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    1.1691   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -2.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -1.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  4  0  0  0  0
  5 11  4  0  0  0  0
M  END
>  <CdId>
661

>  <Mol Weight>
151.1626

>  <Formula>
C8H9NO2

>  <LogS>
-1.03

$$$$
-2.89
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
   -0.3298   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -1.8721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -0.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.6346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    2.6654    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  4  0  0  0  0
  7 13  4  0  0  0  0
M  END
>  <CdId>
278

>  <Mol Weight>
198.649

>  <Formula>
C9H11ClN2O

>  <LogS>
-2.89

$$$$
-0.89
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    1.1432   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
1051

>  <Mol Weight>
135.14

>  <Formula>
C8H7O2

>  <LogS>
-0.89

$$$$
-0.53
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
   -0.6488   -0.8477    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7319   -0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897    0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -0.7799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    0.5268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    0.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    1.1324    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1536   -0.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  4  8  4  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  2   1   1  10  -1
M  STY  1   1 DAT
M  SAL   1  1   6
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  END
>  <CdId>
812

>  <Mol Weight>
155.1546

>  <Formula>
C6H9N3O2

>  <LogS>
-0.53

$$$$
-4.29
  Marvin  04201017302D          

 12 13  0  0  0  0            999 V2000
    1.9053   -0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  6 11  4  0  0  0  0
 11 12  4  0  0  0  0
  2 12  4  0  0  0  0
M  END
>  <CdId>
1622

>  <Mol Weight>
156.2237

>  <Formula>
C12H12

>  <LogS>
-4.29

$$$$
-7.92
  Marvin  04201017302D          

 19 20  0  0  0  0            999 V2000
    0.0752   -2.9092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897   -1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897   -0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -0.4342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393   -0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393   -1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537   -2.0842    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0752    0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    0.3908    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    1.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752    2.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752    2.8658    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393    1.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537    2.0408    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393    0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537    0.3908    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 10 18  4  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <CdId>
110

>  <Mol Weight>
395.323

>  <Formula>
C12H3Cl7

>  <LogS>
-7.92

$$$$
1.06
  Marvin  04201017302D          

  6  6  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  CHG  1   6   1
M  END
>  <CdId>
1291

>  <Mol Weight>
88.1283

>  <Formula>
C4H10NO

>  <LogS>
1.06

$$$$
-7.8
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    0.1786   -2.9906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.5156    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    2.7844    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    1.9594    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
  5  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
  9 16  4  0  0  0  0
M  END
>  <CdId>
474

>  <Mol Weight>
291.988

>  <Formula>
C12H6Cl4

>  <LogS>
-7.8

$$$$
-3.2
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.3175   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <CdId>
399

>  <Mol Weight>
120.1916

>  <Formula>
C9H12

>  <LogS>
-3.2

$$$$
-1.75
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
M  END
>  <CdId>
1087

>  <Mol Weight>
92.1384

>  <Formula>
C7H8

>  <LogS>
-1.75

$$$$
-1.61
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  4  0  0  0  0
  4 10  4  0  0  0  0
M  END
>  <CdId>
408

>  <Mol Weight>
135.1632

>  <Formula>
C8H9NO

>  <LogS>
-1.61

$$$$
1.07
  Marvin  04201017302D          

  6  6  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  CHG  1   3   1
M  END
>  <CdId>
1094

>  <Mol Weight>
87.1435

>  <Formula>
C4H11N2

>  <LogS>
1.07

$$$$
-4.35
  Marvin  04201017302D          

 20 21  0  0  0  0            999 V2000
   -2.2863   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    2.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150    0.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  4  0  0  0  0
  4 10  4  0  0  0  0
  3 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  4  0  0  0  0
 14 20  4  0  0  0  0
M  END
>  <CdId>
851

>  <Mol Weight>
268.3502

>  <Formula>
C18H20O2

>  <LogS>
-4.35

$$$$
-3.12
  Marvin  04201017302D          

 32 35  0  0  0  0            999 V2000
    2.1881    2.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736    1.6781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    2.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -1.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -1.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277    0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    1.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447   -1.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -1.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -0.3844    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.9025   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -0.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -1.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    0.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 11 17  4  0  0  0  0
 17 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 27 31  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  CHG  1  27  -1
M  END
>  <CdId>
686

>  <Mol Weight>
443.4266

>  <Formula>
C22H23N2O8

>  <LogS>
-3.12

$$$$
-3.43
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
    0.1340   -2.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -2.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629   -2.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629   -0.9539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   -0.9539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   -0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    1.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    1.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    0.8066    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    2.2356    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    1.9336    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  7 12  4  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <CdId>
908

>  <Mol Weight>
232.2023

>  <Formula>
C10H11F3N2O

>  <LogS>
-3.43

$$$$
-2.37
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1650    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <CdId>
468

>  <Mol Weight>
137.018

>  <Formula>
C4H9Br

>  <LogS>
-2.37

$$$$
-0.82
  Marvin  04201017302D          

 11 10  0  0  0  0            999 V2000
   -2.8579   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <CdId>
1167

>  <Mol Weight>
160.1678

>  <Formula>
C7H12O4

>  <LogS>
-0.82

$$$$
-6.27
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
    0.0000   -2.5300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.7050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 10 15  4  0  0  0  0
M  END
>  <CdId>
666

>  <Mol Weight>
257.543

>  <Formula>
C12H7Cl3

>  <LogS>
-6.27

$$$$
-8.6
  Marvin  04201017302D          

 18 21  0  0  0  0            999 V2000
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
  6 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
  4 17  4  0  0  0  0
 17 18  4  0  0  0  0
  1 18  4  0  0  0  0
M  END
>  <CdId>
575

>  <Mol Weight>
228.2879

>  <Formula>
C18H12

>  <LogS>
-8.6

$$$$
-3.68
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
    1.4766   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  1  14  -1
M  END
>  <CdId>
1355

>  <Mol Weight>
227.664

>  <Formula>
C11H12ClO3

>  <LogS>
-3.68

$$$$
-3.08
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
M  END
>  <CdId>
1506

>  <Mol Weight>
126.583

>  <Formula>
C7H7Cl

>  <LogS>
-3.08

$$$$
-3.27
  Marvin  04201017302D          

 18 18  0  0  0  0            999 V2000
    2.6197   -4.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -4.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -3.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -2.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.6958    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    3.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    4.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  4  0  0  0  0
 12 18  4  0  0  0  0
M  CHG  1   6   1
M  END
>  <CdId>
75

>  <Mol Weight>
251.3446

>  <Formula>
C14H23N2O2

>  <LogS>
-3.27

$$$$
-3.36
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
   -0.5697   -2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529   -1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    0.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    1.3909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    2.6284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    1.3909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650    0.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <CdId>
376

>  <Mol Weight>
242.338

>  <Formula>
C11H18N2O2S

>  <LogS>
-3.36

$$$$
-1.19
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.6252   -1.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
M  END
>  <CdId>
557

>  <Mol Weight>
106.1219

>  <Formula>
C7H6O

>  <LogS>
-1.19

$$$$
-3.55
  Marvin  04201017302D          

 13 12  0  0  0  0            999 V2000
    4.1769    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678    0.9519    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6823   -0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  1  12  -1
M  END
>  <CdId>
1336

>  <Mol Weight>
185.2832

>  <Formula>
C11H21O2

>  <LogS>
-3.55

$$$$
-2.68
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <CdId>
1617

>  <Mol Weight>
70.1329

>  <Formula>
C5H10

>  <LogS>
-2.68

$$$$
-1.28
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
   -0.7145   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
M  END
>  <CdId>
1581

>  <Mol Weight>
120.1485

>  <Formula>
C8H8O

>  <LogS>
-1.28

$$$$
-3.05
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.3406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.5156    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
1473

>  <Mol Weight>
147.002

>  <Formula>
C6H4Cl2

>  <LogS>
-3.05

$$$$
-3.59
  Marvin  04201017302D          

 22 25  0  0  0  0            999 V2000
    1.2615    1.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203    0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058    1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087    0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058   -0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058   -1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087   -1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376   -1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   -1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665   -1.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   -0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    0.8716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8231    0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3598    1.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <CdId>
475

>  <Mol Weight>
306.4397

>  <Formula>
C19H30O3

>  <LogS>
-3.59

$$$$
-2.36
  Marvin  04201017302D          

 12 13  0  0  0  0            999 V2000
    1.2503   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -1.3406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -0.1031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    1.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -0.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  3 12  4  0  0  0  0
  7 12  4  0  0  0  0
M  END
>  <CdId>
1629

>  <Mol Weight>
178.214

>  <Formula>
C7H6N4S

>  <LogS>
-2.36

$$$$
-2.57
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
    2.2765   -1.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696   -1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -0.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667   -0.3623    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4077   -0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527   -0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376    0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527    1.3156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319    1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    1.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464   -0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319    0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  6 14  4  0  0  0  0
  9 14  4  0  0  0  0
M  CHG  1   4   1
M  STY  1   1 DAT
M  SAL   1  1   8
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  END
>  <CdId>
398

>  <Mol Weight>
189.2768

>  <Formula>
C12H17N2

>  <LogS>
-2.57

$$$$
-0.31
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
   -0.4417   -0.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    0.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    0.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.0450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
>  <CdId>
178

>  <Mol Weight>
84.08

>  <Formula>
C2H4N4

>  <LogS>
-0.31

$$$$
-7.72
  Marvin  04201017302D          

 20 23  0  0  0  0            999 V2000
    3.3580   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -0.0413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 10 16  4  0  0  0  0
 16 17  4  0  0  0  0
  7 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
  5 19  4  0  0  0  0
 19 20  4  0  0  0  0
  2 20  4  0  0  0  0
M  END
>  <CdId>
1537

>  <Mol Weight>
260.3049

>  <Formula>
C19H13F

>  <LogS>
-7.72

$$$$
-3.03
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
   -0.7145   -1.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  6 11  4  0  0  0  0
M  END
>  <CdId>
375

>  <Mol Weight>
149.2328

>  <Formula>
C10H15N

>  <LogS>
-3.03

$$$$
-6.05
  Marvin  04201017302D          

 15 14  0  0  0  0            999 V2000
    5.0013    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <CdId>
1130

>  <Mol Weight>
214.3874

>  <Formula>
C14H30O

>  <LogS>
-6.05

$$$$
-3.44
  Marvin  04201017302D          

 12 11  0  0  0  0            999 V2000
    3.8203    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809   -0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943    0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -0.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760   -0.7928    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3098    0.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  1  11  -1
M  END
>  <CdId>
96

>  <Mol Weight>
171.2567

>  <Formula>
C10H19O2

>  <LogS>
-3.44

$$$$
0.29
  Marvin  04201017302D          

  6  6  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <CdId>
1199

>  <Mol Weight>
90.0779

>  <Formula>
C3H6O3

>  <LogS>
0.29

$$$$
-3.68
  Marvin  04201017302D          

 27 29  0  0  0  0            999 V2000
    3.1754    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    0.1222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    0.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    1.3597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    2.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    0.1222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -1.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -0.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -1.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -2.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259   -1.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -3.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259   -3.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  4  0  0  0  0
  6 12  4  0  0  0  0
 12 13  2  0  0  0  0
  7 14  4  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  4  0  0  0  0
  4 24  4  0  0  0  0
 24 25  4  0  0  0  0
 25 26  4  0  0  0  0
  2 26  4  0  0  0  0
 26 27  1  0  0  0  0
M  STY  1   1 DAT
M  SAL   1  1  11
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  END
>  <CdId>
1431

>  <Mol Weight>
377.3718

>  <Formula>
C17H21N4O6

>  <LogS>
-3.68

$$$$
-7.92
  Marvin  04201017302D          

 21 25  0  0  0  0            999 V2000
   -1.2238    2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    2.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403   -0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151   -0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836   -0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435   -2.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -3.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761   -2.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -1.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
  7 16  4  0  0  0  0
 11 16  4  0  0  0  0
  8 17  4  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  4  0  0  0  0
 20 21  4  0  0  0  0
  5 21  4  0  0  0  0
 17 21  4  0  0  0  0
M  END
>  <CdId>
446

>  <Mol Weight>
268.3517

>  <Formula>
C21H16

>  <LogS>
-7.92

$$$$
-8.7
  Marvin  04201017302D          

 20 23  0  0  0  0            999 V2000
    3.2508   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    1.9181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 11 16  4  0  0  0  0
 16 17  4  0  0  0  0
  7 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
  5 19  4  0  0  0  0
 19 20  4  0  0  0  0
  2 20  4  0  0  0  0
M  END
>  <CdId>
612

>  <Mol Weight>
276.76

>  <Formula>
C19H13Cl

>  <LogS>
-8.7

$$$$
-2.58
  Marvin  04201017302D          

 19 20  0  0  0  0            999 V2000
   -0.3008   -3.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -2.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -2.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -0.9118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    0.3257    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3008    0.7382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    0.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    2.3882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    2.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -0.9118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  4  0  0  0  0
 11 17  4  0  0  0  0
  6 18  4  0  0  0  0
 18 19  4  0  0  0  0
  3 19  4  0  0  0  0
M  CHG  1   7  -1
M  END
>  <CdId>
603

>  <Mol Weight>
279.295

>  <Formula>
C11H11N4O3S

>  <LogS>
-2.58

$$$$
-1.34
  Marvin  04201017302D          

  3  2  0  0  0  0            999 V2000
    0.7145    0.1375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
1229

>  <Mol Weight>
45.0174

>  <Formula>
CHO2

>  <LogS>
-1.34

$$$$
-3.03
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.5851    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213    0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
>  <CdId>
382

>  <Mol Weight>
84.1595

>  <Formula>
C6H12

>  <LogS>
-3.03

$$$$
-1.43
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.3175   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    1.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <CdId>
281

>  <Mol Weight>
122.1644

>  <Formula>
C8H10O

>  <LogS>
-1.43

$$$$
-2.03
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
   -0.2858   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <CdId>
748

>  <Mol Weight>
68.117

>  <Formula>
C5H8

>  <LogS>
-2.03

$$$$
-4.44
  Marvin  04201017302D          

 24 26  0  0  0  0            999 V2000
    0.6252   -2.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252   -1.4953    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3396   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -0.9723    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    0.4567    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -0.6703    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
  4 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  4  0  0  0  0
  2 14  4  0  0  0  0
 13 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 15 20  4  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  CHG  1   2   1
M  END
>  <CdId>
496

>  <Mol Weight>
330.3237

>  <Formula>
C19H15F3NO

>  <LogS>
-4.44

$$$$
-6.32
  Marvin  04201017302D          

 17 19  0  0  0  0            999 V2000
   -1.7319   -1.3844    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730   -0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310   -0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   -1.3358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9264   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -1.0116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    1.2441    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    1.4829    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    0.4869    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -0.1417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <CdId>
1363

>  <Mol Weight>
373.318

>  <Formula>
C10H5Cl7

>  <LogS>
-6.32

$$$$
-2.22
  Marvin  04201017302D          

 11 12  0  0  0  0            999 V2000
    0.6495   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
  6 11  4  0  0  0  0
M  END
>  <CdId>
378

>  <Mol Weight>
144.1699

>  <Formula>
C10H8O

>  <LogS>
-2.22

$$$$
-4.16
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
    3.2361   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217   -1.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -1.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -1.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652    1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    1.7228    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4796    1.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  6 11  4  0  0  0  0
 11 12  4  0  0  0  0
  3 12  4  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  CHG  1  16  -1
M  END
>  <CdId>
840

>  <Mol Weight>
229.2512

>  <Formula>
C14H13O3

>  <LogS>
-4.16

$$$$
-0.17
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.6252   -1.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -1.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.3609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
>  <CdId>
1529

>  <Mol Weight>
114.1457

>  <Formula>
C5H10N2O

>  <LogS>
-0.17

$$$$
-2.21
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
    0.4485   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -1.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -1.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -1.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -1.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    0.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    2.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    0.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <CdId>
1039

>  <Mol Weight>
198.2191

>  <Formula>
C9H14N2O3

>  <LogS>
-2.21

$$$$
0.21
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    1.1786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4714    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  CHG  2   4   1   6  -1
M  END
>  <CdId>
1410

>  <Mol Weight>
103.1198

>  <Formula>
C4H9NO2

>  <LogS>
0.21

$$$$
-1.42
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
   -0.1600   -1.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122    0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047    0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205    0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    0.3377    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2082    1.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   -0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683   -1.5327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1716   -0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  2  10  -1  13  -1
M  END
>  <CdId>
1523

>  <Mol Weight>
198.2158

>  <Formula>
C10H14O4

>  <LogS>
-1.42

$$$$
-0.42
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    2.1434    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <CdId>
1238

>  <Mol Weight>
102.1748

>  <Formula>
C6H14O

>  <LogS>
-0.42

$$$$
1.14
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1650    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  CHG  1   5   1
M  END
>  <CdId>
1147

>  <Mol Weight>
74.1448

>  <Formula>
C4H12N

>  <LogS>
1.14

$$$$
-4.82
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
    1.5174   -0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -0.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -1.2306    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326   -1.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -1.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -0.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    0.4194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    1.6569    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    2.4819    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635    0.0069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  4  0  0  0  0
  8 15  4  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <CdId>
1580

>  <Mol Weight>
322.533

>  <Formula>
C7H7Cl3NO3PS

>  <LogS>
-4.82

$$$$
-3.33
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    0.5834   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <CdId>
1631

>  <Mol Weight>
72.1488

>  <Formula>
C5H12

>  <LogS>
-3.33

$$$$
-3.77
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  4  0  0  0  0
  4 10  4  0  0  0  0
M  END
>  <CdId>
744

>  <Mol Weight>
134.2182

>  <Formula>
C10H14

>  <LogS>
-3.77

$$$$
-3.28
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
    1.1432   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    1.7050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    2.5300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.0550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -2.4200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1432   -2.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  4  0  0  0  0
  4 11  4  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  1  14  -1
M  END
>  <CdId>
108

>  <Mol Weight>
268.501

>  <Formula>
C9H6Cl3O3

>  <LogS>
-3.28

$$$$
-4.47
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <CdId>
470

>  <Mol Weight>
112.2126

>  <Formula>
C8H16

>  <LogS>
-4.47

$$$$
0.5
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.6252   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
M  END
>  <CdId>
249

>  <Mol Weight>
107.1531

>  <Formula>
C7H9N

>  <LogS>
0.5

$$$$
-5.8
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
    1.1738   -2.0920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -0.0295    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  6  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
  8 14  4  0  0  0  0
M  END
>  <CdId>
677

>  <Mol Weight>
223.098

>  <Formula>
C12H8Cl2

>  <LogS>
-5.8

$$$$
-1.39
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
    0.1634    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  3  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
  2 12  4  0  0  0  0
 12 13  2  0  0  0  0
M  STY  1   1 DAT
M  SAL   1  1   4
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  END
>  <CdId>
210

>  <Mol Weight>
181.172

>  <Formula>
C7H9N4O2

>  <LogS>
-1.39

$$$$
-4.19
  Marvin  04201017302D          

 22 22  0  0  0  0            999 V2000
    1.0620   -1.3480    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370   -2.7770    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    2.7770    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    1.3480    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  CHG  1   9   1
M  END
>  <CdId>
985

>  <Mol Weight>
435.97

>  <Formula>
C10H15Cl6N4O2

>  <LogS>
-4.19

$$$$
-4.29
  Marvin  04201017302D          

 28 31  0  0  0  0            999 V2000
    0.9240   -2.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -1.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -2.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -1.9155    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5998   -3.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780    0.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780    1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    2.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359    1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504    2.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359    0.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    0.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   -0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 27  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  CHG  1   6  -1
M  END
>  <CdId>
621

>  <Mol Weight>
391.5641

>  <Formula>
C24H39O4

>  <LogS>
-4.29

$$$$
-4.25
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.6252   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
>  <CdId>
1457

>  <Mol Weight>
112.2126

>  <Formula>
C8H16

>  <LogS>
-4.25

$$$$
0.94
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    0.1547    1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    0.4465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -0.2679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <CdId>
1576

>  <Mol Weight>
116.1616

>  <Formula>
C5H12N2O

>  <LogS>
0.94

$$$$
-3.15
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    1.6522   -0.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522    1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -0.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    0.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201    0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346   -0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 11 16  4  0  0  0  0
M  END
>  <CdId>
900

>  <Mol Weight>
214.2167

>  <Formula>
C13H10O3

>  <LogS>
-3.15

$$$$
-1.24
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.3422    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    0.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <CdId>
447

>  <Mol Weight>
116.1583

>  <Formula>
C6H12O2

>  <LogS>
-1.24

$$$$
-2.92
  Marvin  04201017302D          

 12 13  0  0  0  0            999 V2000
    0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  2 12  4  0  0  0  0
  6 12  4  0  0  0  0
M  END
>  <CdId>
974

>  <Mol Weight>
160.1693

>  <Formula>
C10H8O2

>  <LogS>
-2.92

$$$$
-1.77
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.3422    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -0.7786    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9163    0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  CHG  1   7  -1
M  END
>  <CdId>
1456

>  <Mol Weight>
111.1186

>  <Formula>
C6H7O2

>  <LogS>
-1.77

$$$$
-1.21
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
   -1.4615   -0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -0.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095    0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    0.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720   -0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <CdId>
662

>  <Mol Weight>
128.169

>  <Formula>
C7H12O2

>  <LogS>
-1.21

$$$$
-0.85
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    1.3396   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -1.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232    0.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
907

>  <Mol Weight>
116.2013

>  <Formula>
C7H16O

>  <LogS>
-0.85

$$$$
-2.04
  Marvin  04201017302D          

  3  3  0  0  0  0            999 V2000
   -0.4763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <CdId>
440

>  <Mol Weight>
42.0797

>  <Formula>
C3H6

>  <LogS>
-2.04

$$$$
-8.53
  Marvin  04201017302D          

 21 25  0  0  0  0            999 V2000
   -0.4763    2.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
  2 19  4  0  0  0  0
 19 20  4  0  0  0  0
  9 20  4  0  0  0  0
 20 21  4  0  0  0  0
 12 21  4  0  0  0  0
 16 21  4  0  0  0  0
M  END
>  <CdId>
763

>  <Mol Weight>
266.3359

>  <Formula>
C21H14

>  <LogS>
-8.53

$$$$
-1.89
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    2.5433   -0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207   -0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548   -0.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755   -1.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336    0.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336    1.9836    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0336    2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -1.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 13 18  4  0  0  0  0
M  CHG  1   9   1
M  END
>  <CdId>
656

>  <Mol Weight>
248.3407

>  <Formula>
C15H22NO2

>  <LogS>
-1.89

$$$$
-5.27
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
    0.9696   -0.8545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -1.2670    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <CdId>
395

>  <Mol Weight>
223.098

>  <Formula>
C12H8Cl2

>  <LogS>
-5.27

$$$$
-2.32
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
    0.4041   -1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    0.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    0.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    0.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    1.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    1.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    2.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    1.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    0.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339    0.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -1.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799   -1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 12 17  4  0  0  0  0
M  END
>  <CdId>
845

>  <Mol Weight>
232.2353

>  <Formula>
C12H12N2O3

>  <LogS>
-2.32

$$$$
-1.47
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    2.6991    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -0.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    0.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -0.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <CdId>
507

>  <Mol Weight>
131.1729

>  <Formula>
C6H13NO2

>  <LogS>
-1.47

$$$$
-6.62
  Marvin  04201017302D          

 19 20  0  0  0  0            999 V2000
   -0.2632   -3.0612    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632    0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802    1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632    1.8888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -0.0632    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652    1.3658    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    1.0638    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  9 14  4  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <CdId>
594

>  <Mol Weight>
354.486

>  <Formula>
C14H9Cl5

>  <LogS>
-6.62

$$$$
-1.24
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
    0.6595   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7694    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
  5 13  4  0  0  0  0
M  CHG  1  10  -1
M  END
>  <CdId>
872

>  <Mol Weight>
183.1382

>  <Formula>
C8H7O5

>  <LogS>
-1.24

$$$$
1.02
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
    0.0000   -1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
M  END
>  <CdId>
1244

>  <Mol Weight>
95.0993

>  <Formula>
C5H5NO

>  <LogS>
1.02

$$$$
-1.12
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.5716   -2.3925    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5716   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  4  0  0  0  0
  4 10  4  0  0  0  0
M  CHG  1   1   1
M  END
>  <CdId>
539

>  <Mol Weight>
138.187

>  <Formula>
C8H12NO

>  <LogS>
-1.12

$$$$
-5.37
  Marvin  04201017302D          

 25 28  0  0  0  0            999 V2000
    3.5858   -2.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -2.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -1.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -1.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469   -0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    1.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806    1.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095    1.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806    0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <CdId>
1496

>  <Mol Weight>
344.4877

>  <Formula>
C22H32O3

>  <LogS>
-5.37

$$$$
-2.18
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.1299   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <CdId>
1391

>  <Mol Weight>
152.2334

>  <Formula>
C10H16O

>  <LogS>
-2.18

$$$$
-3.51
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
   -0.5043   -3.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -2.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101   -1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043    0.1456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293    0.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207    0.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043    0.9706    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.2101    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    0.9706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    2.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    2.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101    2.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 12 17  4  0  0  0  0
M  CHG  1  11  -1
M  END
>  <CdId>
76

>  <Mol Weight>
249.269

>  <Formula>
C10H9N4O2S

>  <LogS>
-3.51

$$$$
-2.53
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
   -0.5846   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <CdId>
403

>  <Mol Weight>
156.2652

>  <Formula>
C10H20O

>  <LogS>
-2.53

$$$$
-1.28
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  2  9  4  0  0  0  0
M  END
>  <CdId>
752

>  <Mol Weight>
123.1558

>  <Formula>
C6H9N3

>  <LogS>
-1.28

$$$$
-1.06
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
    1.0717    0.2063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <CdId>
173

>  <Mol Weight>
98.959

>  <Formula>
C2H4Cl2

>  <LogS>
-1.06

$$$$
-2.32
  Marvin  04201017302D          

  3  2  0  0  0  0            999 V2000
    0.7145    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
>  <CdId>
560

>  <Mol Weight>
42.0797

>  <Formula>
C3H6

>  <LogS>
-2.32

$$$$
-2.64
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    2.1837    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    0.7829    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8866    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -0.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372   -0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893    0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    2.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    2.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    1.7204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541   -2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020   -2.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -2.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599   -1.7425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  8 12  4  0  0  0  0
  6 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 13 18  4  0  0  0  0
M  CHG  1   2   1
M  END
>  <CdId>
1221

>  <Mol Weight>
262.394

>  <Formula>
C14H20N3S

>  <LogS>
-2.64

$$$$
-0.77
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
1115

>  <Mol Weight>
118.1742

>  <Formula>
C6H14O2

>  <LogS>
-0.77

$$$$
-2.09
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
   -0.2506   -2.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -2.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113   -1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    1.4367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    0.7693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957    0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    1.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    1.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  4  0  0  0  0
  7 12  4  0  0  0  0
 12 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 13 18  4  0  0  0  0
M  END
>  <CdId>
1023

>  <Mol Weight>
245.2771

>  <Formula>
C13H15N3O2

>  <LogS>
-2.09

$$$$
-2.14
  Marvin  04201017302D          

 11 12  0  0  0  0            999 V2000
    1.9486   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
M  STY  1   1 DAT
M  SAL   1  1  11
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  END
>  <CdId>
1172

>  <Mol Weight>
146.1659

>  <Formula>
C9H8NO

>  <LogS>
-2.14

$$$$
-1.94
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    2.6392    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -0.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998    0.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -0.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764    0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <CdId>
316

>  <Mol Weight>
130.1849

>  <Formula>
C7H14O2

>  <LogS>
-1.94

$$$$
-2.01
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
   -0.8839   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4714    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
>  <CdId>
548

>  <Mol Weight>
164.375

>  <Formula>
CCl3NO2

>  <LogS>
-2.01

$$$$
-6.25
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
    0.0000   -2.8600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  5  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  8 14  4  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <CdId>
1101

>  <Mol Weight>
257.543

>  <Formula>
C12H7Cl3

>  <LogS>
-6.25

$$$$
-0.6
  Marvin  04201017302D          

  3  2  0  0  0  0            999 V2000
    0.7145    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <CdId>
1413

>  <Mol Weight>
62.134

>  <Formula>
C2H6S

>  <LogS>
-0.6

$$$$
0.11
  Marvin  04201017302D          

  6  6  0  0  0  0            999 V2000
   -1.2723    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <CdId>
893

>  <Mol Weight>
86.1323

>  <Formula>
C5H10O

>  <LogS>
0.11

$$$$
-6.26
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
    0.1905   -2.8600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -2.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    2.0900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    0.4400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  5  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
  8 14  4  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <CdId>
452

>  <Mol Weight>
257.543

>  <Formula>
C12H7Cl3

>  <LogS>
-6.26

$$$$
-3.01
  Marvin  04201017302D          

 16 18  0  0  0  0            999 V2000
    0.4186    2.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    1.9554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626    2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841    1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    0.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    0.6172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664   -1.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620   -1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <CdId>
49

>  <Mol Weight>
222.3266

>  <Formula>
C13H22N2O

>  <LogS>
-3.01

$$$$
-2.56
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
   -1.6522   -0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    0.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -0.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    0.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346   -0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 11 16  4  0  0  0  0
M  END
>  <CdId>
1176

>  <Mol Weight>
217.2637

>  <Formula>
C13H15NO2

>  <LogS>
-2.56

$$$$
-5.18
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
   -1.6337    0.0776    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787   -1.3744    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -0.6009    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9552   -0.9954    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283    0.9751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    1.5297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <CdId>
8

>  <Mol Weight>
272.772

>  <Formula>
C5Cl6

>  <LogS>
-5.18

$$$$
-3.52
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
    1.1432   -3.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -2.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -0.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
  8 15  4  0  0  0  0
M  END
>  <CdId>
593

>  <Mol Weight>
249.094

>  <Formula>
C9H10Cl2N2O2

>  <LogS>
-3.52

$$$$
-3.52
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
    0.2116   -0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <CdId>
879

>  <Mol Weight>
98.1861

>  <Formula>
C7H14

>  <LogS>
-3.52

$$$$
-1.81
  Marvin  04201017302D          

  3  2  0  0  0  0            999 V2000
    0.7145    0.1375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <CdId>
1495

>  <Mol Weight>
52.0234

>  <Formula>
CH2F2

>  <LogS>
-1.81

$$$$
-2.29
  Marvin  04201017302D          

 10 11  0  0  0  0            999 V2000
    0.4982   -1.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -0.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009    0.8324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -0.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  2 10  4  0  0  0  0
  6 10  4  0  0  0  0
M  END
>  <CdId>
138

>  <Mol Weight>
135.1035

>  <Formula>
C5H3N4O

>  <LogS>
-2.29

$$$$
-1.67
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    1.1432   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <CdId>
667

>  <Mol Weight>
142.1956

>  <Formula>
C8H14O2

>  <LogS>
-1.67

$$$$
-3.11
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.6351   -1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    1.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  4  0  0  0  0
  3  9  4  0  0  0  0
M  END
>  <CdId>
40

>  <Mol Weight>
120.1916

>  <Formula>
C9H12

>  <LogS>
-3.11

$$$$
-6.01
  Marvin  04201017302D          

 26 28  0  0  0  0            999 V2000
   -1.0794   -3.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -2.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -0.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    0.2604    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774    0.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -0.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726   -0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851   -1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101   -1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476   -0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851    0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    0.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938   -2.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  4  0  0  0  0
 10 16  4  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  1  0  0  0  0
 21 23  4  0  0  0  0
 23 24  4  0  0  0  0
 18 24  4  0  0  0  0
  5 25  4  0  0  0  0
 25 26  4  0  0  0  0
  2 26  4  0  0  0  0
M  END
>  <CdId>
551

>  <Mol Weight>
368.3628

>  <Formula>
C21H21O4P

>  <LogS>
-6.01

$$$$
-5.27
  Marvin  04201017302D          

 25 28  0  0  0  0            999 V2000
    1.8580   -2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -1.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288   -1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442    0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    0.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    2.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426    1.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    0.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    0.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854   -1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <CdId>
1030

>  <Mol Weight>
340.499

>  <Formula>
C23H32O2

>  <LogS>
-5.27

$$$$
-5.47
  Marvin  04201017302D          

 22 22  0  0  0  0            999 V2000
   -0.6495   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3640   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4939   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2084    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
  6 12  4  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  CHG  4  13   1  14  -1  20   1  21  -1
M  END
>  <CdId>
448

>  <Mol Weight>
322.2405

>  <Formula>
C11H13F3N4O4

>  <LogS>
-5.47

$$$$
-1.25
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    1.4292    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <CdId>
324

>  <Mol Weight>
90.187

>  <Formula>
C4H10S

>  <LogS>
-1.25

$$$$
-3.7
  Marvin  04201017302D          

 19 20  0  0  0  0            999 V2000
   -0.1880   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -1.9539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2409   -3.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    0.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    2.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  6 11  4  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 14 19  4  0  0  0  0
M  CHG  1   4  -1
M  END
>  <CdId>
183

>  <Mol Weight>
253.2726

>  <Formula>
C16H13O3

>  <LogS>
-3.7

$$$$
-2.36
  Marvin  04201017302D          

 11 12  0  0  0  0            999 V2000
    1.9486   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    0.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    0.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
M  STY  1   1 DAT
M  SAL   1  1  11
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  END
>  <CdId>
967

>  <Mol Weight>
165.196

>  <Formula>
C6H5N4S

>  <LogS>
-2.36

$$$$
-1.74
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
   -0.2062    1.0717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.3572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.0717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.3572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <CdId>
1160

>  <Mol Weight>
167.849

>  <Formula>
C2H2Cl4

>  <LogS>
-1.74

$$$$
-1.67
  Marvin  04201017302D          

 15 14  0  0  0  0            999 V2000
    2.8858   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063   -0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826   -0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    0.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071    1.8993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    1.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -0.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -1.2495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    0.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <CdId>
1111

>  <Mol Weight>
218.2502

>  <Formula>
C9H18N2O4

>  <LogS>
-1.67

$$$$
0.61
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
   -0.7145   -1.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
M  END
>  <CdId>
1532

>  <Mol Weight>
122.1246

>  <Formula>
C6H6N2O

>  <LogS>
0.61

$$$$
-2.09
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    1.2990   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -2.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
  5 11  4  0  0  0  0
M  END
>  <CdId>
3

>  <Mol Weight>
149.1897

>  <Formula>
C9H11NO

>  <LogS>
-2.09

$$$$
0.52
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    1.1432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
>  <CdId>
1066

>  <Mol Weight>
72.1057

>  <Formula>
C4H8O

>  <LogS>
0.52

$$$$
-0.74
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    1.8709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677   -0.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <CdId>
992

>  <Mol Weight>
100.1158

>  <Formula>
C5H8O2

>  <LogS>
-0.74

$$$$
-3.5
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.3406    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.5156    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
977

>  <Mol Weight>
235.904

>  <Formula>
C6H4Br2

>  <LogS>
-3.5

$$$$
-0.96
  Marvin  04201017302D          

 12 11  0  0  0  0            999 V2000
    3.1962   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -0.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -1.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    1.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930    0.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166    0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962    0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <CdId>
1552

>  <Mol Weight>
174.1944

>  <Formula>
C8H14O4

>  <LogS>
-0.96

$$$$
-4.05
  Marvin  04201017302D          

 21 24  0  0  0  0            999 V2000
    1.1883    1.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398   -1.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    1.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    1.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <CdId>
38

>  <Mol Weight>
288.4244

>  <Formula>
C19H28O2

>  <LogS>
-4.05

$$$$
-1.85
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    1.4289    0.1650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1650    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <CdId>
1155

>  <Mol Weight>
157.437

>  <Formula>
C3H6BrCl

>  <LogS>
-1.85

$$$$
-3.51
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
   -0.6595   -0.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694   -2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694   -0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  1  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
M  END
>  <CdId>
1326

>  <Mol Weight>
169.2224

>  <Formula>
C12H11N

>  <LogS>
-3.51

$$$$
-2.26
  Marvin  04201017302D          

 20 22  0  0  0  0            999 V2000
    1.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  2  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  9 14  4  0  0  0  0
  2 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 15 20  4  0  0  0  0
M  END
>  <CdId>
833

>  <Mol Weight>
260.3297

>  <Formula>
C19H16O

>  <LogS>
-2.26

$$$$
-0.96
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
   -0.0794   -1.8792    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0794   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    1.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  4  0  0  0  0
  8  9  4  0  0  0  0
  2  9  4  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
533

>  <Mol Weight>
121.1134

>  <Formula>
C7H5O2

>  <LogS>
-0.96

$$$$
-1.26
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
    0.0000   -1.5469    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.7219    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.5469    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7531    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.1656    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    2.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.7219    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.5469    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  CHG  7   1  -1   8   1   9  -1  11   1  12  -1  14   1  15  -1
M  END
>  <CdId>
1301

>  <Mol Weight>
228.096

>  <Formula>
C6H2N3O7

>  <LogS>
-1.26

$$$$
-2.05
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
    0.3572   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.7875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7862    0.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  1  11  -1
M  END
>  <CdId>
164

>  <Mol Weight>
167.1388

>  <Formula>
C8H7O4

>  <LogS>
-2.05

$$$$
-2.93
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <CdId>
716

>  <Mol Weight>
170.921

>  <Formula>
C2Cl2F4

>  <LogS>
-2.93

$$$$
-0.2
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    0.4125    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  CHG  2   1  -1   7  -1
M  END
>  <CdId>
857

>  <Mol Weight>
116.0722

>  <Formula>
C4H4O4

>  <LogS>
-0.2

$$$$
-8.01
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    0.3175   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 10 17  4  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <CdId>
1153

>  <Mol Weight>
360.878

>  <Formula>
C12H4Cl6

>  <LogS>
-8.01

$$$$
-3.75
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    1.8189   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -2.1656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900   -0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822    0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822    0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    0.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  4  0  0  0  0
 10 16  4  0  0  0  0
M  END
>  <CdId>
143

>  <Mol Weight>
223.2252

>  <Formula>
C11H13NO4

>  <LogS>
-3.75

$$$$
0
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <CdId>
344

>  <Mol Weight>
74.1216

>  <Formula>
C4H10O

>  <LogS>
0.0

$$$$
-2.63
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <CdId>
660

>  <Mol Weight>
106.594

>  <Formula>
C5H11Cl

>  <LogS>
-2.63

$$$$
-4.48
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
   -1.6373   -0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123   -0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -0.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -0.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274    0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <CdId>
1018

>  <Mol Weight>
112.2126

>  <Formula>
C8H16

>  <LogS>
-4.48

$$$$
-4.29
  Marvin  04201017302D          

 12 13  0  0  0  0            999 V2000
    2.4411   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  6 11  4  0  0  0  0
 11 12  4  0  0  0  0
  3 12  4  0  0  0  0
M  END
>  <CdId>
1421

>  <Mol Weight>
156.2237

>  <Formula>
C12H12

>  <LogS>
-4.29

$$$$
-1.56
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
    1.8084   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -0.2856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    0.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    0.7944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295    0.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196   -0.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -1.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  4  0  0  0  0
  6 11  4  0  0  0  0
 11 12  4  0  0  0  0
  2 12  4  0  0  0  0
 12 13  2  0  0  0  0
M  STY  3   1 DAT   2 DAT   3 DAT
M  SAL   1  1   5
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  SAL   2  1   7
M  SDT   2 MRV_IMPLICIT_H                                        
M  SDD   2     0.0000    0.0000    DR    ALL  0       0  
M  SED   2 IMPL_H1
M  SAL   3  1  10
M  SDT   3 MRV_IMPLICIT_H                                        
M  SDD   3     0.0000    0.0000    DR    ALL  0       0  
M  SED   3 IMPL_H1
M  END
>  <CdId>
1004

>  <Mol Weight>
184.1527

>  <Formula>
C6H8N4O3

>  <LogS>
-1.56

$$$$
-4.24
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
   -2.8679    0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018    0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
M  END
>  <CdId>
216

>  <Mol Weight>
124.2233

>  <Formula>
C9H16

>  <LogS>
-4.24

$$$$
0.79
  Marvin  04201017302D          

 12 13  0  0  0  0            999 V2000
    0.7434   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983   -0.5464    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7830   -0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134    0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116    0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616    0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -0.5935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  7 12  4  0  0  0  0
M  CHG  1   2   1
M  END
>  <CdId>
1610

>  <Mol Weight>
163.2395

>  <Formula>
C10H15N2

>  <LogS>
0.79

$$$$
-2.62
  Marvin  04201017302D          

 11 10  0  0  0  0            999 V2000
    3.4425    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -0.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    0.9375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878   -0.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <CdId>
1393

>  <Mol Weight>
159.2261

>  <Formula>
C8H17NO2

>  <LogS>
-2.62

$$$$
-4.3
  Marvin  04201017302D          

 22 25  0  0  0  0            999 V2000
    1.4239    2.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827    1.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    1.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752   -1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897   -0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042   -1.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042   -2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042   -2.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827    0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    0.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222    2.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 11 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
  5 17  1  0  0  0  0
  9 17  4  0  0  0  0
  6 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <CdId>
816

>  <Mol Weight>
296.4034

>  <Formula>
C20H24O2

>  <LogS>
-4.3

$$$$
0.31
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    1.5310    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    1.0018    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -1.0607    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  CHG  2   4   1   6  -1
M  END
>  <CdId>
1494

>  <Mol Weight>
103.1198

>  <Formula>
C4H9NO2

>  <LogS>
0.31

$$$$
-1.8
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
    0.0000   -1.4143    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
M  END
>  <CdId>
878

>  <Mol Weight>
96.1023

>  <Formula>
C6H5F

>  <LogS>
-1.8

$$$$
-1.72
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    2.4815    0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146    0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    0.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717   -0.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <CdId>
1497

>  <Mol Weight>
130.2279

>  <Formula>
C8H18O

>  <LogS>
-1.72

$$$$
-5.17
  Marvin  04201017302D          

 15 17  0  0  0  0            999 V2000
    2.6674   -0.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339   -0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050   -0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239   -0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  7 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  5 14  4  0  0  0  0
 14 15  4  0  0  0  0
  2 15  4  0  0  0  0
M  END
>  <CdId>
1337

>  <Mol Weight>
193.2438

>  <Formula>
C14H11N

>  <LogS>
-5.17

$$$$
-3.8
  Marvin  04201017302D          

 13 12  0  0  0  0            999 V2000
    4.0670    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633   -0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <CdId>
1573

>  <Mol Weight>
186.2912

>  <Formula>
C11H22O2

>  <LogS>
-3.8

$$$$
-4.1
  Marvin  04201017302D          

 14 13  0  0  0  0            999 V2000
    4.4478   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084   -0.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218    0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958    0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485   -0.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    0.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083    0.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <CdId>
1487

>  <Mol Weight>
200.3178

>  <Formula>
C12H24O2

>  <LogS>
-4.1

$$$$
-4.5
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.1588   -1.7417    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    1.5583    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    0.7333    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  2  9  4  0  0  0  0
M  END
>  <CdId>
68

>  <Mol Weight>
314.8

>  <Formula>
C6H3Br3

>  <LogS>
-4.5

$$$$
1.05
  Marvin  04201017302D          

  6  6  0  0  0  0            999 V2000
   -1.2723    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <CdId>
284

>  <Mol Weight>
88.1051

>  <Formula>
C4H8O2

>  <LogS>
1.05

$$$$
0.84
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  CHG  1   2   1
M  END
>  <CdId>
622

>  <Mol Weight>
60.1182

>  <Formula>
C3H10N

>  <LogS>
0.84

$$$$
-3.62
  Marvin  04201017302D          

 21 23  0  0  0  0            999 V2000
    3.2321   -1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -2.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    2.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692    2.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -0.3536    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7692   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  4  0  0  0  0
 13 20  4  0  0  0  0
 20 21  1  0  0  0  0
  9 21  1  0  0  0  0
M  CHG  1  18  -1
M  END
>  <CdId>
1530

>  <Mol Weight>
287.2442

>  <Formula>
C15H11O6

>  <LogS>
-3.62

$$$$
-5.66
  Marvin  04201017302D          

 23 26  0  0  0  0            999 V2000
    0.9602    1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679   -1.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036   -0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    0.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153    1.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544    2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <CdId>
465

>  <Mol Weight>
312.4458

>  <Formula>
C21H28O2

>  <LogS>
-5.66

$$$$
-5.43
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
    1.7351   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  7 12  4  0  0  0  0
 12 13  4  0  0  0  0
  2 13  4  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <CdId>
263

>  <Mol Weight>
267.927

>  <Formula>
C8H2Cl4N2

>  <LogS>
-5.43

$$$$
-5.01
  Marvin  04201017302D          

 21 23  0  0  0  0            999 V2000
   -1.9733    2.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    2.4554    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2588    3.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    2.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -0.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -1.6696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   -0.0196    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  4  0  0  0  0
  7 21  1  0  0  0  0
 15 21  4  0  0  0  0
M  CHG  1   2   1
M  END
>  <CdId>
1407

>  <Mol Weight>
319.872

>  <Formula>
C17H20ClN2S

>  <LogS>
-5.01

$$$$
-5.25
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
    0.1021   -2.6518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -0.1768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
  5  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  9 14  4  0  0  0  0
M  END
>  <CdId>
714

>  <Mol Weight>
223.098

>  <Formula>
C12H8Cl2

>  <LogS>
-5.25

$$$$
1.02
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
    0.0000   -1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
M  END
>  <CdId>
1469

>  <Mol Weight>
95.0993

>  <Formula>
C5H5NO

>  <LogS>
1.02

$$$$
1.09
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
    1.0717    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <CdId>
261

>  <Mol Weight>
80.514

>  <Formula>
C2H5ClO

>  <LogS>
1.09

$$$$
-4.89
  Marvin  04201017302D          

 12 13  0  0  0  0            999 V2000
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  5 11  4  0  0  0  0
 11 12  4  0  0  0  0
  2 12  4  0  0  0  0
M  END
>  <CdId>
1080

>  <Mol Weight>
156.2237

>  <Formula>
C12H12

>  <LogS>
-4.89

$$$$
-0.74
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.0000   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  3   1  -1   8   1   9  -1
M  END
>  <CdId>
708

>  <Mol Weight>
138.1009

>  <Formula>
C6H4NO3

>  <LogS>
-0.74

$$$$
-3.54
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
   -1.0003   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -2.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    1.0450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    1.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    1.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    2.2825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 14  4  0  0  0  0
 14 15  4  0  0  0  0
  4 15  4  0  0  0  0
M  END
>  <CdId>
119

>  <Mol Weight>
206.2841

>  <Formula>
C12H18N2O

>  <LogS>
-3.54

$$$$
-1.55
  Marvin  04201017302D          

 12 13  0  0  0  0            999 V2000
    2.4411   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -0.7219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    0.9281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    0.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -0.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -0.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  6 11  4  0  0  0  0
 11 12  4  0  0  0  0
  3 12  4  0  0  0  0
M  END
>  <CdId>
1173

>  <Mol Weight>
178.214

>  <Formula>
C7H6N4S

>  <LogS>
-1.55

$$$$
-1.77
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
   -1.4851   -0.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601   -0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -0.5407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    0.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    0.7692    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752    0.5392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <CdId>
374

>  <Mol Weight>
133.192

>  <Formula>
C3H3NOS2

>  <LogS>
-1.77

$$$$
-3.08
  Marvin  04201017302D          

 22 24  0  0  0  0            999 V2000
    3.1826    1.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -0.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    0.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    0.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -1.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -1.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -1.0875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
  5  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 11 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
  9 21  4  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  1  22  -1
M  END
>  <CdId>
70

>  <Mol Weight>
302.2357

>  <Formula>
C15H10O7

>  <LogS>
-3.08

$$$$
-0.46
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    2.1434    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2357    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  1   4   1
M  END
>  <CdId>
100

>  <Mol Weight>
102.1979

>  <Formula>
C6H16N

>  <LogS>
-0.46

$$$$
-3.18
  Marvin  04201017302D          

 20 20  0  0  0  0            999 V2000
    0.3572   -3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.3925    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.3300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.5575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.3825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  4  0  0  0  0
 11 18  4  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  1   3   1
M  END
>  <CdId>
103

>  <Mol Weight>
300.804

>  <Formula>
C14H23ClN3O2

>  <LogS>
-3.18

$$$$
-4.46
  Marvin  04201017302D          

 24 27  0  0  0  0            999 V2000
    3.2552   -0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973   -0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857    2.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973   -1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118   -1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
M  END
>  <CdId>
1465

>  <Mol Weight>
330.4611

>  <Formula>
C21H30O3

>  <LogS>
-4.46

$$$$
-1.32
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
   -0.4397   -1.4596    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2748   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -1.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    1.4279    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -0.2221    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1541   -1.0471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8686    0.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  4 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  3   1  -1  11   1  12  -1
M  END
>  <CdId>
1236

>  <Mol Weight>
200.556

>  <Formula>
C7H3ClNO4

>  <LogS>
-1.32

$$$$
-6.64
  Marvin  04201017302D          

 19 22  0  0  0  0            999 V2000
    1.5041   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752    1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393    0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537   -2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393   -1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393   -1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
  6 19  1  0  0  0  0
M  END
>  <CdId>
1429

>  <Mol Weight>
248.3621

>  <Formula>
C19H20

>  <LogS>
-6.64

$$$$
-2.21
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
    0.9706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0919   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  6 11  4  0  0  0  0
  2 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 12 17  4  0  0  0  0
M  CHG  1   4  -1
M  END
>  <CdId>
1105

>  <Mol Weight>
227.2353

>  <Formula>
C14H11O3

>  <LogS>
-2.21

$$$$
-1.19
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.1588   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  2  9  4  0  0  0  0
M  END
>  <CdId>
864

>  <Mol Weight>
122.1644

>  <Formula>
C8H10O

>  <LogS>
-1.19

$$$$
-2.57
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
    0.0260   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866   -0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990   -0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -1.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886   -2.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -1.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573    0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718    0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573    1.3989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428    1.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428    2.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716    1.3989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716    0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <CdId>
480

>  <Mol Weight>
226.2722

>  <Formula>
C11H18N2O3

>  <LogS>
-2.57

$$$$
-4.49
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
   -0.7542   -2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -1.9479    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6748   -3.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    0.5271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542    2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
  6 12  4  0  0  0  0
  9 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 13 18  4  0  0  0  0
M  CHG  1   4  -1
M  END
>  <CdId>
1635

>  <Mol Weight>
243.253

>  <Formula>
C15H12FO2

>  <LogS>
-4.49

$$$$
-2.82
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  4  0  0  0  0
  4 10  4  0  0  0  0
  2 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  4  0  0  0  0
 11 17  4  0  0  0  0
M  END
>  <CdId>
568

>  <Mol Weight>
228.2863

>  <Formula>
C15H16O2

>  <LogS>
-2.82

$$$$
-7
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    1.0717   -2.2688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
  7  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
  9 15  4  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <CdId>
783

>  <Mol Weight>
291.988

>  <Formula>
C12H6Cl4

>  <LogS>
-7.0

$$$$
-4.04
  Marvin  04201017302D          

 20 21  0  0  0  0            999 V2000
    1.1432   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    1.3480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    2.7770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  7 12  4  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  6 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
  3 19  4  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <CdId>
591

>  <Mol Weight>
304.676

>  <Formula>
C12H10ClF3N3O

>  <LogS>
-4.04

$$$$
-2.08
  Marvin  04201017302D          

 21 22  0  0  0  0            999 V2000
   -3.3682   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -1.3161    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5103   -2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    0.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 14 20  4  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  1   5   1
M  END
>  <CdId>
1607

>  <Mol Weight>
289.4357

>  <Formula>
C18H29N2O

>  <LogS>
-2.08

$$$$
-9.15
  Marvin  04201017302D          

 20 21  0  0  0  0            999 V2000
    1.0717   -2.2688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  4  0  0  0  0
  2  9  4  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 11 19  4  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <CdId>
279

>  <Mol Weight>
429.768

>  <Formula>
C12H2Cl8

>  <LogS>
-9.15

$$$$
-2.55
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
    0.0000   -1.4143    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
M  END
>  <CdId>
519

>  <Mol Weight>
157.008

>  <Formula>
C6H5Br

>  <LogS>
-2.55

$$$$
-4.59
  Marvin  04201017302D          

 17 19  0  0  0  0            999 V2000
    0.8815    1.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475    1.3103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475   -0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475   -1.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    0.0728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -1.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959   -1.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104   -1.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104   -0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
  2 11  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <CdId>
1136

>  <Mol Weight>
235.3022

>  <Formula>
C13H19N2O2

>  <LogS>
-4.59

$$$$
-1.83
  Marvin  04201017302D          

 14 16  0  0  0  0            999 V2000
   -1.8882   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    0.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    1.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  1  6  4  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  4 14  4  0  0  0  0
  9 14  4  0  0  0  0
M  END
>  <CdId>
107

>  <Mol Weight>
180.2053

>  <Formula>
C12H8N2

>  <LogS>
-1.83

$$$$
-5.26
  Marvin  04201017302D          

 14 16  0  0  0  0            999 V2000
   -1.8882   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  1  6  4  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  4 14  4  0  0  0  0
  9 14  4  0  0  0  0
M  END
>  <CdId>
1001

>  <Mol Weight>
178.2292

>  <Formula>
C14H10

>  <LogS>
-5.26

$$$$
-1.6
  Marvin  04201017302D          

  9 10  0  0  0  0            999 V2000
   -1.1851   -1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -1.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669    1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
M  END
>  <CdId>
792

>  <Mol Weight>
120.1485

>  <Formula>
C8H8O

>  <LogS>
-1.6

$$$$
-2.24
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
   -1.2384   -2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -2.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    0.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    0.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    2.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    2.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    2.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  5 11  4  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <CdId>
435

>  <Mol Weight>
209.2881

>  <Formula>
C11H19N3O

>  <LogS>
-2.24

$$$$
-0.07
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
   -1.4851    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752   -0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -0.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769   -0.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    0.5407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752    0.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
M  END
>  <CdId>
355

>  <Mol Weight>
99.088

>  <Formula>
C4H5NO2

>  <LogS>
-0.07

$$$$
-6.08
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
   -2.8423   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    0.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460    0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783   -0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   -0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <CdId>
843

>  <Mol Weight>
140.2658

>  <Formula>
C10H20

>  <LogS>
-6.08

$$$$
0.02
  Marvin  04201017302D          

 10 11  0  0  0  0            999 V2000
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
  9 10  4  0  0  0  0
  1 10  4  0  0  0  0
M  END
>  <CdId>
581

>  <Mol Weight>
132.1228

>  <Formula>
C6H4N4

>  <LogS>
0.02

$$$$
-0.15
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
   -0.2062    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
>  <CdId>
759

>  <Mol Weight>
86.1323

>  <Formula>
C5H10O

>  <LogS>
-0.15

$$$$
-2.74
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
    1.3458   -1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908   -0.6192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908    0.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    0.8732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    1.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    0.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -0.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -1.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  2  0  0  0  0
 11 13  4  0  0  0  0
  2 13  4  0  0  0  0
  5 13  4  0  0  0  0
M  END
>  <CdId>
534

>  <Mol Weight>
180.164

>  <Formula>
C7H8N4O2

>  <LogS>
-2.74

$$$$
-1.17
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
   -1.0607    0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143    0.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <CdId>
1563

>  <Mol Weight>
102.1748

>  <Formula>
C6H14O

>  <LogS>
-1.17

$$$$
-4.23
  Marvin  04201017302D          

 14 13  0  0  0  0            999 V2000
   -3.1152   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007    0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -0.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.1236    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    0.8381    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -0.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -1.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573    0.5361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    0.1236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <CdId>
207

>  <Mol Weight>
274.404

>  <Formula>
C8H19O2PS3

>  <LogS>
-4.23

$$$$
-3.14
  Marvin  04201017302D          

 30 34  0  0  0  0            999 V2000
    3.8857   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712   -1.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432    0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -0.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   -1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117   -2.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -2.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117    0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    1.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853    2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    2.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8806    1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    1.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    0.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   -0.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 11  4  0  0  0  0
 11 12  4  0  0  0  0
  3 12  4  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  4  0  0  0  0
 26 27  4  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  4  0  0  0  0
 15 30  1  0  0  0  0
 20 30  4  0  0  0  0
M  END
>  <CdId>
156

>  <Mol Weight>
413.4205

>  <Formula>
C22H23NO7

>  <LogS>
-3.14

$$$$
-2.6
  Marvin  04201017302D          

 20 22  0  0  0  0            999 V2000
   -1.0017    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   -0.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704    0.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    1.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989    1.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665   -2.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -2.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -1.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    1.1852    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0379    2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317    1.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
  2 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 10 15  4  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
M  CHG  1  17   1
M  END
>  <CdId>
542

>  <Mol Weight>
266.3608

>  <Formula>
C17H20N3

>  <LogS>
-2.6

$$$$
-1.1
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    2.1434    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1768    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <CdId>
978

>  <Mol Weight>
102.1979

>  <Formula>
C6H16N

>  <LogS>
-1.1

$$$$
0.74
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
    0.0000   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6482    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
M  CHG  1   4   1
M  END
>  <CdId>
1124

>  <Mol Weight>
101.1701

>  <Formula>
C5H13N2

>  <LogS>
0.74

$$$$
-0.48
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
   -0.9387    1.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7986    0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -0.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -0.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094   -0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  4  8  4  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
637

>  <Mol Weight>
111.0755

>  <Formula>
C5H3O3

>  <LogS>
-0.48

$$$$
-2.38
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.3572   -1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
M  END
>  <CdId>
1633

>  <Mol Weight>
128.1308

>  <Formula>
C8H4N2

>  <LogS>
-2.38

$$$$
-1.2
  Marvin  04201017302D          

 12 13  0  0  0  0            999 V2000
    1.9053   -0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  6 11  4  0  0  0  0
 11 12  4  0  0  0  0
  2 12  4  0  0  0  0
M  END
>  <CdId>
543

>  <Mol Weight>
159.1846

>  <Formula>
C10H9NO

>  <LogS>
-1.2

$$$$
-2.88
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    1.1042   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -1.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392   -1.0500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7537    0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  1  10  -1
M  END
>  <CdId>
1223

>  <Mol Weight>
150.1546

>  <Formula>
C8H8NO2

>  <LogS>
-2.88

$$$$
-2.49
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
>  <CdId>
1060

>  <Mol Weight>
137.136

>  <Formula>
C7H7NO2

>  <LogS>
-2.49

$$$$
-4.56
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
M  END
>  <CdId>
1312

>  <Mol Weight>
282.904

>  <Formula>
C6H4BrI

>  <LogS>
-4.56

$$$$
-6.02
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
    0.0000   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  5  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  4  0  0  0  0
  8 14  4  0  0  0  0
M  END
>  <CdId>
1587

>  <Mol Weight>
182.261

>  <Formula>
C14H14

>  <LogS>
-6.02

$$$$
-0.58
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    1.9053    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -1.1458    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.9167    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6671   -0.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
>  <CdId>
1395

>  <Mol Weight>
131.1729

>  <Formula>
C6H13NO2

>  <LogS>
-0.58

$$$$
-1.41
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.0000   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  1   9  -1
M  END
>  <CdId>
1258

>  <Mol Weight>
137.1128

>  <Formula>
C7H5O3

>  <LogS>
-1.41

$$$$
1
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
    0.0000   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5893    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
M  CHG  1   2   1
M  END
>  <CdId>
1188

>  <Mol Weight>
102.1549

>  <Formula>
C5H12NO

>  <LogS>
1.0

$$$$
-7.01
  Marvin  04201017302D          

 20 23  0  0  0  0            999 V2000
    2.0005    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -2.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  6 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  5 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
  2 20  4  0  0  0  0
 15 20  4  0  0  0  0
M  END
>  <CdId>
506

>  <Mol Weight>
256.341

>  <Formula>
C20H16

>  <LogS>
-7.01

$$$$
-2.86
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
    1.1432   -0.8800    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    1.5950    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    2.4200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0003    1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    1.5950    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -2.5300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1432   -2.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
  4 12  4  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  3   1   1   9  -1  14  -1
M  END
>  <CdId>
231

>  <Mol Weight>
431.9737

>  <Formula>
C9H8I2NO3

>  <LogS>
-2.86

$$$$
-4.46
  Marvin  04201017302D          

 21 23  0  0  0  0            999 V2000
   -2.2381    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    2.1104    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8169    2.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450    1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    1.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270    0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -1.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -1.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -1.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105   -1.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149   -1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -0.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   -0.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796    0.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149   -0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
  7 21  1  0  0  0  0
 16 21  4  0  0  0  0
M  CHG  1   2   1
M  END
>  <CdId>
98

>  <Mol Weight>
278.4113

>  <Formula>
C20H24N

>  <LogS>
-4.46

$$$$
-4.7
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    0.3094    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <CdId>
345

>  <Mol Weight>
114.2285

>  <Formula>
C8H18

>  <LogS>
-4.7

$$$$
-2.74
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
    0.5944   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944   -1.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -1.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -0.1817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    1.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201   -0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201   -1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -1.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903    2.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562    1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <CdId>
709

>  <Mol Weight>
236.267

>  <Formula>
C12H16N2O3

>  <LogS>
-2.74

$$$$
-0.8
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.1588   -1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    1.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -0.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
  8  9  2  0  0  0  0
M  STY  1   1 DAT
M  SAL   1  1   7
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  END
>  <CdId>
869

>  <Mol Weight>
127.1213

>  <Formula>
C5H7N2O2

>  <LogS>
-0.8

$$$$
-2.7
  Marvin  04201017302D          

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <CdId>
1274

>  <Mol Weight>
30.069

>  <Formula>
C2H6

>  <LogS>
-2.7

$$$$
-1.4
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.6351   -1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    1.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  4  0  0  0  0
  3  9  4  0  0  0  0
M  END
>  <CdId>
1534

>  <Mol Weight>
122.1644

>  <Formula>
C8H10O

>  <LogS>
-1.4

$$$$
-1.01
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.5001   -1.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    0.7013    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6433    0.2887    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9288    1.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
>  <CdId>
186

>  <Mol Weight>
139.1088

>  <Formula>
C6H5NO3

>  <LogS>
-1.01

$$$$
-1.16
  Marvin  04201017302D          

  9 10  0  0  0  0            999 V2000
    1.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  8  9  4  0  0  0  0
  1  9  4  0  0  0  0
M  END
>  <CdId>
174

>  <Mol Weight>
119.1207

>  <Formula>
C7H5NO

>  <LogS>
-1.16

$$$$
-3.9
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
    1.5629   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -2.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -3.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   -1.3148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805   -1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   -0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805   -0.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    3.2227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  4  0  0  0  0
 10 16  4  0  0  0  0
M  END
>  <CdId>
975

>  <Mol Weight>
236.697

>  <Formula>
C12H13ClN2O

>  <LogS>
-3.9

$$$$
-1.36
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.0000   -2.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <CdId>
1250

>  <Mol Weight>
172.205

>  <Formula>
C6H8N2O2S

>  <LogS>
-1.36

$$$$
-2.36
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
    1.2384   -2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239   -2.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -1.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -1.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905    1.9800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050    2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239    2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
  6 15  4  0  0  0  0
M  END
>  <CdId>
1344

>  <Mol Weight>
208.2569

>  <Formula>
C11H16N2O2

>  <LogS>
-2.36

$$$$
-3.55
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.1908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <CdId>
1489

>  <Mol Weight>
86.1754

>  <Formula>
C6H14

>  <LogS>
-3.55

$$$$
-2
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    0.5834   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -0.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    0.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    0.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <CdId>
1616

>  <Mol Weight>
133.404

>  <Formula>
C2H3Cl3

>  <LogS>
-2.0

$$$$
-4.61
  Marvin  04201017302D          

 17 19  0  0  0  0            999 V2000
   -0.3362   -1.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -1.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362    0.4853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -1.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
  6 11  4  0  0  0  0
  4 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 12 17  4  0  0  0  0
M  END
>  <CdId>
630

>  <Mol Weight>
224.2347

>  <Formula>
C14H10NO2

>  <LogS>
-4.61

$$$$
-3.27
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
   -0.5716   -1.5675    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.3200    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
  4 10  4  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
585

>  <Mol Weight>
247.0099

>  <Formula>
C7H4IO2

>  <LogS>
-3.27

$$$$
-3.04
  Marvin  04201017302D          

  9 10  0  0  0  0            999 V2000
    1.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <CdId>
240

>  <Mol Weight>
118.1757

>  <Formula>
C9H10

>  <LogS>
-3.04

$$$$
1.07
  Marvin  04201017302D          

  6  6  0  0  0  0            999 V2000
   -1.2723    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <CdId>
1135

>  <Mol Weight>
86.0892

>  <Formula>
C4H6O2

>  <LogS>
1.07

$$$$
-7.39
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    1.0717   -1.0313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
  9 15  4  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <CdId>
1068

>  <Mol Weight>
291.988

>  <Formula>
C12H6Cl4

>  <LogS>
-7.39

$$$$
-2.98
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
    1.0716    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <CdId>
1352

>  <Mol Weight>
58.1222

>  <Formula>
C4H10

>  <LogS>
-2.98

$$$$
-6.64
  Marvin  04201017302D          

 19 22  0  0  0  0            999 V2000
    3.1963   -0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195   -0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195   -1.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -1.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 10 15  4  0  0  0  0
 15 16  4  0  0  0  0
  7 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
  5 18  4  0  0  0  0
 18 19  4  0  0  0  0
  2 19  4  0  0  0  0
M  END
>  <CdId>
147

>  <Mol Weight>
242.3145

>  <Formula>
C19H14

>  <LogS>
-6.64

$$$$
-3.27
  Marvin  04201017302D          

 24 26  0  0  0  0            999 V2000
   -0.9882   -3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -2.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853   -2.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612   -0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   -1.3029    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5612    0.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635    1.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234    0.2619    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4783    1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813    2.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882    2.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403    2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333   -0.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 10 15  4  0  0  0  0
  9 16  4  0  0  0  0
 16 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 17 22  4  0  0  0  0
 16 23  4  0  0  0  0
  6 23  4  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  2   8  -1  16   1
M  END
>  <CdId>
811

>  <Mol Weight>
322.3578

>  <Formula>
C19H18N2O3

>  <LogS>
-3.27

$$$$
-6.57
  Marvin  04201017302D          

 19 22  0  0  0  0            999 V2000
    2.0306    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418    2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418   -0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   -1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  4 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
  2 19  4  0  0  0  0
 14 19  4  0  0  0  0
M  END
>  <CdId>
939

>  <Mol Weight>
242.3145

>  <Formula>
C19H14

>  <LogS>
-6.57

$$$$
-2.52
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
    1.0003    0.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    2.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    2.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -1.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -1.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
  2 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 10 15  4  0  0  0  0
M  END
>  <CdId>
348

>  <Mol Weight>
198.2604

>  <Formula>
C14H14O

>  <LogS>
-2.52

$$$$
-1.44
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    2.8579    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1833    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  1   5   1
M  END
>  <CdId>
273

>  <Mol Weight>
130.2511

>  <Formula>
C8H20N

>  <LogS>
-1.44

$$$$
-2.84
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    1.1691   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -2.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -1.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  4  0  0  0  0
  5 11  4  0  0  0  0
M  END
>  <CdId>
1351

>  <Mol Weight>
169.608

>  <Formula>
C8H8ClNO

>  <LogS>
-2.84

$$$$
-2.37
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.0000   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
>  <CdId>
95

>  <Mol Weight>
138.124

>  <Formula>
C6H6N2O2

>  <LogS>
-2.37

$$$$
-4.74
  Marvin  04201017302D          

 12 13  0  0  0  0            999 V2000
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  2 12  4  0  0  0  0
  6 12  4  0  0  0  0
M  END
>  <CdId>
791

>  <Mol Weight>
156.2237

>  <Formula>
C12H12

>  <LogS>
-4.74

$$$$
-4.44
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
   -1.2758   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  2  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  9 14  4  0  0  0  0
M  END
>  <CdId>
199

>  <Mol Weight>
180.2451

>  <Formula>
C14H12

>  <LogS>
-4.44

$$$$
-4.86
  Marvin  04201017302D          

 16 15  0  0  0  0            999 V2000
    1.4438   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    0.3572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -0.3572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.3572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -0.3572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <CdId>
768

>  <Mol Weight>
296.539

>  <Formula>
C10H20N2S4

>  <LogS>
-4.86

$$$$
-1.23
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
    1.7055   -0.2041    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1535   -0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916    0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765    0.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916    1.4738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931    1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075    1.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084   -1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -2.2149    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2154   -1.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  4 12  4  0  0  0  0
  7 12  4  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  2   1   1  14  -1
M  STY  1   1 DAT
M  SAL   1  1   6
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  END
>  <CdId>
1593

>  <Mol Weight>
204.2252

>  <Formula>
C11H12N2O2

>  <LogS>
-1.23

$$$$
-2.24
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    1.2990   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <CdId>
680

>  <Mol Weight>
151.1626

>  <Formula>
C8H9NO2

>  <LogS>
-2.24

$$$$
-4.23
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
   -1.2375   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <CdId>
1341

>  <Mol Weight>
100.2019

>  <Formula>
C7H16

>  <LogS>
-4.23

$$$$
-8.37
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    1.0717   -2.2688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
  7  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
  9 16  4  0  0  0  0
M  END
>  <CdId>
204

>  <Mol Weight>
291.988

>  <Formula>
C12H6Cl4

>  <LogS>
-8.37

$$$$
-4.63
  Marvin  04201017302D          

 13 12  0  0  0  0            999 V2000
    4.1318    0.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    0.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857   -0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117    0.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983    0.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377    0.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <CdId>
421

>  <Mol Weight>
186.2912

>  <Formula>
C11H22O2

>  <LogS>
-4.63

$$$$
-1.89
  Marvin  04201017302D          

 13 12  0  0  0  0            999 V2000
    2.0308    2.1984    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4433    1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683    1.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -0.6595    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9192   -2.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  2   1  -1  12  -1
M  END
>  <CdId>
657

>  <Mol Weight>
186.2051

>  <Formula>
C9H14O4

>  <LogS>
-1.89

$$$$
-2.61
  Marvin  04201017302D          

 11 12  0  0  0  0            999 V2000
    0.9822   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822    1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  1  0  0  0  0
  6 11  4  0  0  0  0
M  END
>  <CdId>
647

>  <Mol Weight>
147.1308

>  <Formula>
C8H5NO2

>  <LogS>
-2.61

$$$$
-2.34
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.0000   -1.4850    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  4  0  0  0  0
  2  9  4  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
1144

>  <Mol Weight>
196.438

>  <Formula>
C6H2Cl3O

>  <LogS>
-2.34

$$$$
-0.83
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    1.8709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677   -0.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <CdId>
545

>  <Mol Weight>
98.143

>  <Formula>
C6H10O

>  <LogS>
-0.83

$$$$
-3.05
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
    1.1425    1.1798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    0.4654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -0.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695    0.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406    0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884    0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -1.1846    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -1.1846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173   -0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    0.0529    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3029    0.4654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  CHG  1  14  -1
M  END
>  <CdId>
1208

>  <Mol Weight>
294.715

>  <Formula>
C7H5ClN3O4S2

>  <LogS>
-3.05

$$$$
-0.8
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    1.8709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677   -0.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <CdId>
1064

>  <Mol Weight>
102.1748

>  <Formula>
C6H14O

>  <LogS>
-0.8

$$$$
-5.28
  Marvin  04201017302D          

 20 23  0  0  0  0            999 V2000
    1.1435    1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022    0.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878    1.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    0.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878   -0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878   -1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -1.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -1.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -1.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556    0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022    0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    1.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
  5 15  1  0  0  0  0
  9 15  4  0  0  0  0
  6 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <CdId>
659

>  <Mol Weight>
268.3502

>  <Formula>
C18H20O2

>  <LogS>
-5.28

$$$$
-8.52
  Marvin  04201017302D          

 21 25  0  0  0  0            999 V2000
    1.3269    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 12 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
  2 19  4  0  0  0  0
 19 20  4  0  0  0  0
 11 20  4  0  0  0  0
 20 21  4  0  0  0  0
  4 21  4  0  0  0  0
  8 21  4  0  0  0  0
M  END
>  <CdId>
731

>  <Mol Weight>
266.3359

>  <Formula>
C21H14

>  <LogS>
-8.52

$$$$
-3.84
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  4  0  0  0  0
  2  9  4  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <CdId>
1035

>  <Mol Weight>
134.2182

>  <Formula>
C10H14

>  <LogS>
-3.84

$$$$
-8.06
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    1.0717   -2.2688    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2688    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
  7  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
  9 15  4  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <CdId>
120

>  <Mol Weight>
469.792

>  <Formula>
C12H6Br4

>  <LogS>
-8.06

$$$$
-0.4
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
   -0.9526   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <CdId>
1321

>  <Mol Weight>
88.1482

>  <Formula>
C5H12O

>  <LogS>
-0.4

$$$$
-2.61
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
   -0.4449    1.2329    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3621    1.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170    2.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    0.0067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    0.9893    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -1.3281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691   -0.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  6 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  5 14  4  0  0  0  0
 14 15  1  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
1084

>  <Mol Weight>
243.667

>  <Formula>
C9H6ClNO3S

>  <LogS>
-2.61

$$$$
-7.32
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    0.8038   -2.1141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    0.3609    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    1.1859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -1.2891    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  9 14  4  0  0  0  0
  8 15  4  0  0  0  0
  2 15  4  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <CdId>
1226

>  <Mol Weight>
291.988

>  <Formula>
C12H6Cl4

>  <LogS>
-7.32

$$$$
-3.85
  Marvin  04201017302D          

 26 30  0  0  0  0            999 V2000
    1.3056   -0.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666    0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765    1.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    1.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450    1.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    0.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817   -0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832   -0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023   -1.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763   -1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029   -1.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -0.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -1.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -1.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
  2 26  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <CdId>
906

>  <Mol Weight>
360.444

>  <Formula>
C21H28O5

>  <LogS>
-3.85

$$$$
1.22
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  CHG  1   3  -1
M  END
>  <CdId>
191

>  <Mol Weight>
59.044

>  <Formula>
C2H3O2

>  <LogS>
1.22

$$$$
-2.34
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
    1.7862   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.9797    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  6 11  4  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  1  12   1
M  END
>  <CdId>
673

>  <Mol Weight>
222.2636

>  <Formula>
C11H16N3O2

>  <LogS>
-2.34

$$$$
-3.81
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    2.1434    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1768    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <CdId>
668

>  <Mol Weight>
165.071

>  <Formula>
C6H13Br

>  <LogS>
-3.81

$$$$
-1.33
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    1.1432   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
M  END
>  <CdId>
487

>  <Mol Weight>
135.1632

>  <Formula>
C8H9NO

>  <LogS>
-1.33

$$$$
-1.64
  Marvin  04201017302D          

 12 13  0  0  0  0            999 V2000
    0.9022   -1.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -0.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -0.1152    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.6473    0.5523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    1.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    1.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373    0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518   -0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  2 12  1  0  0  0  0
  7 12  4  0  0  0  0
M  CHG  1   3  -1
M  END
>  <CdId>
56

>  <Mol Weight>
182.177

>  <Formula>
C7H4NO3S

>  <LogS>
-1.64

$$$$
-7.55
  Marvin  04201017302D          

 22 25  0  0  0  0            999 V2000
    4.7090   -0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801   -0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212    1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    0.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 13 18  4  0  0  0  0
 18 19  4  0  0  0  0
 10 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
  8 21  4  0  0  0  0
 21 22  4  0  0  0  0
  5 22  4  0  0  0  0
M  END
>  <CdId>
1247

>  <Mol Weight>
284.3942

>  <Formula>
C22H20

>  <LogS>
-7.55

$$$$
-1.92
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <CdId>
195

>  <Mol Weight>
147.431

>  <Formula>
C3H5Cl3

>  <LogS>
-1.92

$$$$
0.04
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
   -1.2378   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <CdId>
1014

>  <Mol Weight>
122.186

>  <Formula>
C4H10O2S

>  <LogS>
0.04

$$$$
-4.31
  Marvin  04201017302D          

 17 16  0  0  0  0            999 V2000
    5.6317    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709    0.9706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.0854   -0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  CHG  1  16  -1
M  END
>  <CdId>
1206

>  <Mol Weight>
241.3896

>  <Formula>
C15H29O2

>  <LogS>
-4.31

$$$$
-1.79
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.0000   -1.2833    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
1057

>  <Mol Weight>
161.993

>  <Formula>
C6H3Cl2O

>  <LogS>
-1.79

$$$$
-4.36
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    1.6705    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422   -0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823    0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <CdId>
1536

>  <Mol Weight>
100.2019

>  <Formula>
C7H16

>  <LogS>
-4.36

$$$$
-2.18
  Marvin  04201017302D          

 18 18  0  0  0  0            999 V2000
   -1.5877   -4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588   -1.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -0.5042    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.5557    0.3208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807    0.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    0.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557    3.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 17 18  4  0  0  0  0
 12 18  4  0  0  0  0
M  CHG  1   8  -1
M  END
>  <CdId>
181

>  <Mol Weight>
270.328

>  <Formula>
C11H16N3O3S

>  <LogS>
-2.18

$$$$
-8.39
  Marvin  04201017302D          

 19 18  0  0  0  0            999 V2000
    6.4302    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <CdId>
1367

>  <Mol Weight>
270.4937

>  <Formula>
C18H38O

>  <LogS>
-8.39

$$$$
-4.57
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
    1.5620   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370   -0.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -1.4111    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880   -2.1255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -1.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -0.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -0.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    2.3014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    2.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    1.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189    1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
  8 16  4  0  0  0  0
M  END
>  <CdId>
63

>  <Mol Weight>
278.328

>  <Formula>
C10H15O3PS2

>  <LogS>
-4.57

$$$$
-7.72
  Marvin  04201017302D          

 20 23  0  0  0  0            999 V2000
   -0.5359    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793    0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076    0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    1.7944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 11 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
  2 20  4  0  0  0  0
 10 20  4  0  0  0  0
M  END
>  <CdId>
894

>  <Mol Weight>
260.3049

>  <Formula>
C19H13F

>  <LogS>
-7.72

$$$$
-3.73
  Marvin  04201017302D          

 24 26  0  0  0  0            999 V2000
   -2.3366   -3.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -3.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747   -2.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677   -2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393   -1.5874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5718   -0.2775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604    0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742    1.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205    1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -0.0225    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4677    0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843    1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    2.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    3.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  9 14  4  0  0  0  0
  8 15  4  0  0  0  0
 15 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 21 22  4  0  0  0  0
 16 22  4  0  0  0  0
 15 23  4  0  0  0  0
  5 23  4  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  2   7  -1  15   1
M  END
>  <CdId>
627

>  <Mol Weight>
324.3737

>  <Formula>
C19H20N2O3

>  <LogS>
-3.73

$$$$
-3.89
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.6430   -2.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
M  END
>  <CdId>
870

>  <Mol Weight>
134.2182

>  <Formula>
C10H14

>  <LogS>
-3.89

$$$$
-2.19
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.6495   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    2.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  4  0  0  0  0
  5 11  4  0  0  0  0
M  END
>  <CdId>
549

>  <Mol Weight>
150.2176

>  <Formula>
C10H14O

>  <LogS>
-2.19

$$$$
-2.67
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
    1.1312   -2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -0.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   -0.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  7 12  4  0  0  0  0
M  END
>  <CdId>
310

>  <Mol Weight>
164.2011

>  <Formula>
C10H12O2

>  <LogS>
-2.67

$$$$
-3.22
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
   -1.0717   -1.4437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
  4 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 11 16  4  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
35

>  <Mol Weight>
211.2359

>  <Formula>
C14H11O2

>  <LogS>
-3.22

$$$$
-1.87
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
    1.0716    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
>  <CdId>
858

>  <Mol Weight>
54.0904

>  <Formula>
C4H6

>  <LogS>
-1.87

$$$$
-3.24
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.1588   -1.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    1.5583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    0.7333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  2  9  4  0  0  0  0
M  END
>  <CdId>
1332

>  <Mol Weight>
162.017

>  <Formula>
C6H5Cl2N

>  <LogS>
-3.24

$$$$
-2.32
  Marvin  04201017302D          

 22 24  0  0  0  0            999 V2000
    2.5133   -3.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -2.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162   -1.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641   -1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572   -1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -0.6146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182   -0.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -1.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -0.0015    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.0080    0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    1.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    2.1180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769    1.4506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394    0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144    0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 12 16  4  0  0  0  0
 16 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 17 22  4  0  0  0  0
M  CHG  1  11  -1
M  END
>  <CdId>
558

>  <Mol Weight>
313.354

>  <Formula>
C15H13N4O2S

>  <LogS>
-2.32

$$$$
-2.11
  Marvin  04201017302D          

 20 20  0  0  0  0            999 V2000
    1.1130   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4594   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    1.0313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8555    1.0312    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0305    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    1.0312    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8274    1.8562    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5419    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  CHG  4  15   1  16  -1  18   1  19  -1
M  END
>  <CdId>
328

>  <Mol Weight>
282.2494

>  <Formula>
C12H14N2O6

>  <LogS>
-2.11

$$$$
-2.22
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
    1.2091   -0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -0.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    0.3808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -2.0942    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2091   -2.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  1  12  -1
M  END
>  <CdId>
135

>  <Mol Weight>
199.611

>  <Formula>
C9H8ClO3

>  <LogS>
-2.22

$$$$
-4.25
  Marvin  04201017302D          

 19 20  0  0  0  0            999 V2000
   -0.4136   -1.3243    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4136   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008   -0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -0.4993    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8426   -1.3243    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5571   -0.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    1.9757    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1281    2.3882    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3008    2.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -1.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298   -1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -1.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298   -0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
M  CHG  5   1  -1   8   1   9  -1  11   1  12  -1
M  END
>  <CdId>
169

>  <Mol Weight>
265.242

>  <Formula>
C12H13N2O5

>  <LogS>
-4.25

$$$$
-5.72
  Marvin  04201017302D          

 15 17  0  0  0  0            999 V2000
    1.3337   -1.5400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  4  0  0  0  0
  6 15  4  0  0  0  0
M  END
>  <CdId>
330

>  <Mol Weight>
218.636

>  <Formula>
C12H7ClO2

>  <LogS>
-5.72

$$$$
-1.06
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.3422    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -0.7786    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9163    0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  CHG  1   7  -1
M  END
>  <CdId>
218

>  <Mol Weight>
115.1503

>  <Formula>
C6H11O2

>  <LogS>
-1.06

$$$$
-2.42
  Marvin  04201017302D          

 10 11  0  0  0  0            999 V2000
    1.0804   -1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255   -0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255    0.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  2 10  4  0  0  0  0
  5 10  4  0  0  0  0
M  STY  1   1 DAT
M  SAL   1  1   4
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  END
>  <CdId>
411

>  <Mol Weight>
131.1745

>  <Formula>
C9H9N

>  <LogS>
-2.42

$$$$
-4.51
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
   -0.8826   -1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -2.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -0.5096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    3.2029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
 10 17  4  0  0  0  0
M  END
>  <CdId>
123

>  <Mol Weight>
225.289

>  <Formula>
C14H15N3

>  <LogS>
-4.51

$$$$
-1.83
  Marvin  04201017302D          

 17 17  0  0  0  0            999 V2000
    1.9333   -3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -3.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -2.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -1.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -2.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -0.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    0.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    0.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 12 17  4  0  0  0  0
M  END
>  <CdId>
127

>  <Mol Weight>
236.267

>  <Formula>
C12H16N2O3

>  <LogS>
-1.83

$$$$
-2.29
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
    1.0716    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2063    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <CdId>
1359

>  <Mol Weight>
169.9922

>  <Formula>
C3H7I

>  <LogS>
-2.29

$$$$
-1.74
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.5001   -1.1963    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.3712    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9288   -1.1962    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6433    0.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  3   1  -1   8   1   9  -1
M  END
>  <CdId>
303

>  <Mol Weight>
138.1009

>  <Formula>
C6H4NO3

>  <LogS>
-1.74

$$$$
-3.28
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
   -1.8576   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
  3 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 10 15  4  0  0  0  0
M  END
>  <CdId>
965

>  <Mol Weight>
196.2875

>  <Formula>
C15H16

>  <LogS>
-3.28

$$$$
-3.85
  Marvin  04201017302D          

 25 28  0  0  0  0            999 V2000
    1.1931   -0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075    0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365    1.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075    1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504    0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -1.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969   -1.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518   -2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -0.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  2 23  1  0  0  0  0
 11 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <CdId>
1286

>  <Mol Weight>
346.4605

>  <Formula>
C21H30O4

>  <LogS>
-3.85

$$$$
-6.89
  Marvin  04201017302D          

 21 22  0  0  0  0            999 V2000
    0.1361   -3.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -2.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650    1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    1.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506    1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054    0.0320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804    1.4609    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073    1.1589    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  4  0  0  0  0
 16 17  4  0  0  0  0
 10 17  4  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <CdId>
806

>  <Mol Weight>
345.648

>  <Formula>
C16H15Cl3O2

>  <LogS>
-6.89

$$$$
1.06
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  1   6   1
M  END
>  <CdId>
291

>  <Mol Weight>
88.1714

>  <Formula>
C5H14N

>  <LogS>
1.06

$$$$
-4.46
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
    1.4289   -1.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.9706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.9706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.5044    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  4  0  0  0  0
 10 16  4  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <CdId>
329

>  <Mol Weight>
289.542

>  <Formula>
C12H7Cl3O2

>  <LogS>
-4.46

$$$$
-4.15
  Marvin  04201017302D          

 30 33  0  0  0  0            999 V2000
   -4.5012    3.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    2.5988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    1.7738    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2143    1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.7013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -2.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -2.3513    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -2.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455    0.0132    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -1.4157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -0.2888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 12 17  4  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  4  0  0  0  0
 23 24  4  0  0  0  0
 11 24  1  0  0  0  0
 19 24  4  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  1  0  0  0  0
  4 30  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <CdId>
781

>  <Mol Weight>
438.529

>  <Formula>
C22H27F3N3OS

>  <LogS>
-4.15

$$$$
-0.5
  Marvin  04201017302D          

 40 42  0  0  0  0            999 V2000
    2.3578   -4.7644    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6433   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -3.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -3.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -3.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -1.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -1.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    0.5981    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2143    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    1.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    1.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    0.5981    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3578    2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    3.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    3.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    3.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    3.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    0.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -1.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    0.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435    1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    1.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725    0.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725   -1.0519    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6435   -1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -1.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  CHG  4   1   1  12   1  19   1  38   1
M  END
>  <CdId>
922

>  <Mol Weight>
589.6343

>  <Formula>
C22H47N5O13

>  <LogS>
-0.5

$$$$
-3.67
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
    0.3334   -3.0525    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0479   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -3.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334    1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    3.1350    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955    1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100    0.6600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  4  0  0  0  0
  8 14  4  0  0  0  0
 14 15  1  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
571

>  <Mol Weight>
248.083

>  <Formula>
C10H9Cl2O3

>  <LogS>
-3.67

$$$$
-2.18
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
   -0.0471   -2.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909   -1.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223   -0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   -0.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    1.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    1.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    2.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    1.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -0.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <CdId>
1288

>  <Mol Weight>
212.2456

>  <Formula>
C10H16N2O3

>  <LogS>
-2.18

$$$$
-3.26
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
    1.6195   -3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -2.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2384    2.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  1  0  0  0  0
 12 14  4  0  0  0  0
 14 15  4  0  0  0  0
  9 15  4  0  0  0  0
M  END
>  <CdId>
1259

>  <Mol Weight>
207.2689

>  <Formula>
C12H17NO2

>  <LogS>
-3.26

$$$$
-1.11
  Marvin  04201017302D          

 12 13  0  0  0  0            999 V2000
    2.4411   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -0.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    0.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    0.9281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -0.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -0.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  6 11  4  0  0  0  0
 11 12  4  0  0  0  0
  3 12  4  0  0  0  0
M  END
>  <CdId>
1488

>  <Mol Weight>
162.1487

>  <Formula>
C7H6N4O

>  <LogS>
-1.11

$$$$
-3.78
  Marvin  04201017302D          

 24 26  0  0  0  0            999 V2000
    1.6671    1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.2719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    1.2719    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -1.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    0.0344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -0.3781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072   -1.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    0.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -0.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  4 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 14 19  4  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <CdId>
78

>  <Mol Weight>
365.835

>  <Formula>
C16H16ClN3O3S

>  <LogS>
-3.78

$$$$
-2.31
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    0.5834   -0.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -0.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    0.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    0.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <CdId>
1445

>  <Mol Weight>
153.823

>  <Formula>
CCl4

>  <LogS>
-2.31

$$$$
-5.38
  Marvin  04201017302D          

 22 23  0  0  0  0            999 V2000
    1.3600    1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    0.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -0.4999    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -1.2144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869   -0.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   -0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159   -0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -0.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999    0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999    1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288    0.7376    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144   -0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288   -0.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999   -0.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -0.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 20 21  4  0  0  0  0
 13 21  4  0  0  0  0
 21 22  4  0  0  0  0
 10 22  4  0  0  0  0
M  END
>  <CdId>
719

>  <Mol Weight>
363.774

>  <Formula>
C14H17ClO5PS

>  <LogS>
-5.38

$$$$
-3.6
  Marvin  04201017302D          

 21 23  0  0  0  0            999 V2000
    2.3991   -0.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -0.0216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    0.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    2.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601    1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649    0.6483    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766    0.0601    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621   -1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332   -1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2161   -1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -2.1532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 12 18  4  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <CdId>
1378

>  <Mol Weight>
321.158

>  <Formula>
C15H10Cl2N2O2

>  <LogS>
-3.6

$$$$
-1.64
  Marvin  04201017302D          

 11 12  0  0  0  0            999 V2000
    0.5303   -1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256   -0.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    0.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509    1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -0.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <CdId>
1193

>  <Mol Weight>
154.2493

>  <Formula>
C10H18O

>  <LogS>
-1.64

$$$$
-1.6
  Marvin  04201017302D          

 10  9  0  0  0  0            999 V2000
   -1.5047   -0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852   -0.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860    0.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <CdId>
1620

>  <Mol Weight>
142.1956

>  <Formula>
C8H14O2

>  <LogS>
-1.6

$$$$
-3.15
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
    1.0717   -3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.7734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.9391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.7734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  3  0  0  0  0
  9 16  4  0  0  0  0
  4 16  4  0  0  0  0
M  END
>  <CdId>
1254

>  <Mol Weight>
240.693

>  <Formula>
C9H13ClN6

>  <LogS>
-3.15

$$$$
1.36
  Marvin  04201017302D          

  3  2  0  0  0  0            999 V2000
    0.7145    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
>  <CdId>
588

>  <Mol Weight>
44.0526

>  <Formula>
C2H4O

>  <LogS>
1.36

$$$$
-4.36
  Marvin  04201017302D          

 20 21  0  0  0  0            999 V2000
    1.1074   -1.5469    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8219   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -0.3094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -1.0238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774    0.4051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794   -0.7219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 11 16  4  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
871

>  <Mol Weight>
280.222

>  <Formula>
C14H9F3NO2

>  <LogS>
-4.36

$$$$
-2.13
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
   -0.7145   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  2   1  -1  11  -1
M  END
>  <CdId>
626

>  <Mol Weight>
165.103

>  <Formula>
C7H3NO4

>  <LogS>
-2.13

$$$$
1.47
  Marvin  04201017302D          

 19 19  0  0  0  0            999 V2000
   -2.1810   -4.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -3.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -3.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -2.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -1.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376   -1.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -0.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -0.2605    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.6769    0.5645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    0.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    0.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    3.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    3.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  4  0  0  0  0
 13 19  4  0  0  0  0
M  CHG  1   9  -1
M  END
>  <CdId>
562

>  <Mol Weight>
284.351

>  <Formula>
C13H18NO4S

>  <LogS>
1.47

$$$$
-2.49
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
   -0.5846   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <CdId>
410

>  <Mol Weight>
154.2493

>  <Formula>
C10H18O

>  <LogS>
-2.49

$$$$
-1.87
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <CdId>
875

>  <Mol Weight>
112.1696

>  <Formula>
C7H12O

>  <LogS>
-1.87

$$$$
-3.93
  Marvin  04201017302D          

 11 12  0  0  0  0            999 V2000
    0.6495   -1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
  6 11  4  0  0  0  0
M  END
>  <CdId>
1198

>  <Mol Weight>
162.616

>  <Formula>
C10H7Cl

>  <LogS>
-3.93

$$$$
1.14
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    0.5834   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    0.5834    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  CHG  1   5   1
M  END
>  <CdId>
439

>  <Mol Weight>
74.1448

>  <Formula>
C4H12N

>  <LogS>
1.14

$$$$
-4.91
  Marvin  04201017302D          

 13 15  0  0  0  0            999 V2000
    0.3132    0.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859   -0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488   -1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542   -0.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186    0.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  1 13  1  0  0  0  0
  8 13  4  0  0  0  0
M  END
>  <CdId>
942

>  <Mol Weight>
166.2185

>  <Formula>
C13H10

>  <LogS>
-4.91

$$$$
-2.69
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
   -0.8839   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <CdId>
251

>  <Mol Weight>
141.039

>  <Formula>
C5H10Cl2

>  <LogS>
-2.69

$$$$
-4.52
  Marvin  04201017302D          

 28 31  0  0  0  0            999 V2000
   -3.3682    3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    2.7991    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6537    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    1.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.5009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -2.1509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495    0.2136    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -1.2154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -0.0884    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 10 15  4  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
  9 22  1  0  0  0  0
 17 22  4  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  CHG  1   2   1
M  END
>  <CdId>
305

>  <Mol Weight>
408.504

>  <Formula>
C21H25F3N3S

>  <LogS>
-4.52

$$$$
-1.49
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.5716   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  4  0  0  0  0
  9 10  4  0  0  0  0
  3 10  4  0  0  0  0
M  END
>  <CdId>
85

>  <Mol Weight>
136.1479

>  <Formula>
C8H8O2

>  <LogS>
-1.49

$$$$
-0.39
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
   -0.8018   -0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -0.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336    0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <CdId>
1556

>  <Mol Weight>
102.1748

>  <Formula>
C6H14O

>  <LogS>
-0.39

$$$$
-4.14
  Marvin  04201017302D          

 11 12  0  0  0  0            999 V2000
    1.9486   -0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
M  END
>  <CdId>
5

>  <Mol Weight>
162.616

>  <Formula>
C10H7Cl

>  <LogS>
-4.14

$$$$
-5.88
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    2.8579    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <CdId>
318

>  <Mol Weight>
128.2551

>  <Formula>
C9H20

>  <LogS>
-5.88

$$$$
-0.51
  Marvin  04201017302D          

 13 12  0  0  0  0            999 V2000
   -1.1740   -0.0550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8647    0.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    1.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -0.2336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -0.2336    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2772   -1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    0.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    1.1954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4353    0.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  3   1  -1   8  -1  12  -1
M  END
>  <CdId>
1081

>  <Mol Weight>
188.1149

>  <Formula>
C6H6NO6

>  <LogS>
-0.51

$$$$
-1.41
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <CdId>
180

>  <Mol Weight>
78.541

>  <Formula>
C3H7Cl

>  <LogS>
-1.41

$$$$
-1.96
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.5001   -1.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.3712    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9288   -1.1962    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6433    0.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
>  <CdId>
1420

>  <Mol Weight>
138.124

>  <Formula>
C6H6N2O2

>  <LogS>
-1.96

$$$$
0.39
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.2858   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <CdId>
1251

>  <Mol Weight>
150.1299

>  <Formula>
C5H10O5

>  <LogS>
0.39

$$$$
-3.48
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
    0.0000   -2.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  5  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
M  END
>  <CdId>
1549

>  <Mol Weight>
170.2072

>  <Formula>
C12H10O

>  <LogS>
-3.48

$$$$
-8.4
  Marvin  04201017302D          

 28 31  0  0  0  0            999 V2000
    1.9797   -2.0515    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   -2.0515    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -2.8765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692   -0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -1.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -1.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383    1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758    1.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383    2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    1.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887    0.8360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819    1.8280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    1.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424    0.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 12 17  4  0  0  0  0
 11 18  1  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  4  0  0  0  0
 18 23  4  0  0  0  0
 11 24  1  0  0  0  0
 24 25  4  0  0  0  0
 25 26  4  0  0  0  0
 26 27  4  0  0  0  0
 27 28  4  0  0  0  0
 24 28  4  0  0  0  0
M  END
>  <CdId>
912

>  <Mol Weight>
379.3777

>  <Formula>
C22H16F3N3

>  <LogS>
-8.4

$$$$
-1.07
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.1588   -1.5583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    1.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -0.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
  8  9  2  0  0  0  0
M  STY  2   1 DAT   2 DAT
M  SAL   1  1   4
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  SAL   2  1   7
M  SDT   2 MRV_IMPLICIT_H                                        
M  SDD   2     0.0000    0.0000    DR    ALL  0       0  
M  SED   2 IMPL_H1
M  END
>  <CdId>
478

>  <Mol Weight>
131.0852

>  <Formula>
C4H4FN2O2

>  <LogS>
-1.07

$$$$
-0.41
  Marvin  04201017302D          

 34 36  0  0  0  0            999 V2000
   -1.2050   -0.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    1.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231    2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960    2.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635    2.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843    1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242    0.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    0.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -1.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988   -2.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363   -4.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -2.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256   -3.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648   -2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -1.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260    0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    0.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670    1.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    2.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    2.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120    1.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <CdId>
964

>  <Mol Weight>
504.4371

>  <Formula>
C18H32O16

>  <LogS>
-0.41

$$$$
-6.8
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    0.9824   -2.2172    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    1.0828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    1.4953    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -0.9797    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
  7  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
  9 15  4  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <CdId>
1499

>  <Mol Weight>
291.988

>  <Formula>
C12H6Cl4

>  <LogS>
-6.8

$$$$
-1.36
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
    1.0716    0.2063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
>  <CdId>
917

>  <Mol Weight>
76.525

>  <Formula>
C3H5Cl

>  <LogS>
-1.36

$$$$
0.59
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
    0.0000   -1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
M  STY  1   1 DAT
M  SAL   1  1   7
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  END
>  <CdId>
426

>  <Mol Weight>
97.0953

>  <Formula>
C4H5N2O

>  <LogS>
0.59

$$$$
-1.04
  Marvin  04201017302D          

  3  2  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
M  END
>  <CdId>
1362

>  <Mol Weight>
40.0639

>  <Formula>
C3H4

>  <LogS>
-1.04

$$$$
-1.71
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    2.3136    0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610    0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619    0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042   -0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -0.6165    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  1   9   1
M  END
>  <CdId>
615

>  <Mol Weight>
130.2511

>  <Formula>
C8H20N

>  <LogS>
-1.71

$$$$
-0.17
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
M  END
>  <CdId>
22

>  <Mol Weight>
110.1106

>  <Formula>
C6H6O2

>  <LogS>
-0.17

$$$$
-2.46
  Marvin  04201017302D          

 10  9  0  0  0  0            999 V2000
    3.0856    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868    0.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005   -0.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109    0.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <CdId>
396

>  <Mol Weight>
144.2114

>  <Formula>
C8H16O2

>  <LogS>
-2.46

$$$$
-1.94
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
   -0.4071   -3.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591   -3.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805   -1.9901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805   -1.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -0.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591   -0.1255    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4071    0.4876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202    1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060   -0.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    1.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    2.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    2.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100    1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891   -1.5776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  4  0  0  0  0
 11 17  4  0  0  0  0
  6 18  4  0  0  0  0
  3 18  4  0  0  0  0
M  CHG  1   7  -1
M  END
>  <CdId>
518

>  <Mol Weight>
283.35

>  <Formula>
C10H11N4O2S2

>  <LogS>
-1.94

$$$$
0.38
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
M  END
>  <CdId>
1338

>  <Mol Weight>
107.1531

>  <Formula>
C7H9N

>  <LogS>
0.38

$$$$
-3.39
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
   -0.7145   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  4   1  -1   2   1  10   1  11  -1
M  END
>  <CdId>
819

>  <Mol Weight>
168.107

>  <Formula>
C6H4N2O4

>  <LogS>
-3.39

$$$$
1.56
  Marvin  04201017302D          

  3  2  0  0  0  0            999 V2000
    0.7145    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  CHG  1   2   1
M  END
>  <CdId>
817

>  <Mol Weight>
46.0916

>  <Formula>
C2H8N

>  <LogS>
1.56

$$$$
-5.53
  Marvin  04201017302D          

 23 23  0  0  0  0            999 V2000
    1.3047   -3.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -2.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -0.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    1.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387    1.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387    0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532   -0.0717    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5532   -0.8967    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2677    0.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    2.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    2.4033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007    2.4033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    3.2283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -0.0717    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3047   -0.8967    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0192    0.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  CHG  4  14   1  15  -1  21   1  22  -1
M  END
>  <CdId>
509

>  <Mol Weight>
335.279

>  <Formula>
C13H16F3N3O4

>  <LogS>
-5.53

$$$$
0.55
  Marvin  04201017302D          

  3  2  0  0  0  0            999 V2000
    0.7145    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <CdId>
1379

>  <Mol Weight>
46.0684

>  <Formula>
C2H6O

>  <LogS>
0.55

$$$$
-8.04
  Marvin  04201017302D          

 17 20  0  0  0  0            999 V2000
   -0.2936    1.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    1.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    1.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -1.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 10 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
  1 17  1  0  0  0  0
  8 17  4  0  0  0  0
M  END
>  <CdId>
1520

>  <Mol Weight>
216.2772

>  <Formula>
C17H12

>  <LogS>
-8.04

$$$$
-1.87
  Marvin  04201017302D          

 22 25  0  0  0  0            999 V2000
    2.0492   -2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -2.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566   -1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    1.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475    1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653    0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805   -0.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162    0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582    1.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   -0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   -1.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
  6 20  4  0  0  0  0
 20 21  4  0  0  0  0
  3 21  4  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <CdId>
1632

>  <Mol Weight>
299.3642

>  <Formula>
C18H21NO3

>  <LogS>
-1.87

$$$$
-4.21
  Marvin  04201017302D          

 20 21  0  0  0  0            999 V2000
   -0.7859   -3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -0.4538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109   -0.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    0.3712    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0714    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    0.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    1.6087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575    3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    2.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
M  CHG  1  11  -1
M  END
>  <CdId>
553

>  <Mol Weight>
295.377

>  <Formula>
C14H19N2O3S

>  <LogS>
-4.21

$$$$
-9
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    0.0000   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  2  9  4  0  0  0  0
  6 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  4  0  0  0  0
 10 17  4  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <CdId>
1521

>  <Mol Weight>
627.584

>  <Formula>
C12H4Br6

>  <LogS>
-9.0

$$$$
-1.71
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    1.1432    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
>  <CdId>
1278

>  <Mol Weight>
110.97

>  <Formula>
C3H4Cl2

>  <LogS>
-1.71

$$$$
-1.4
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  2  9  4  0  0  0  0
M  END
>  <CdId>
1126

>  <Mol Weight>
122.1644

>  <Formula>
C8H10O

>  <LogS>
-1.4

$$$$
-5.09
  Marvin  04201017302D          

 33 35  0  0  0  0            999 V2000
    5.3044   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044    1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8755    1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    0.7375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -0.9125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -1.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -0.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -1.3250    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2692   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692   -0.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837   -1.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6982   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6982   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4127    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1271   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1271   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4127   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  4  0  0  0  0
  3  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 15 20  4  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
M  CHG  1  24  -1
M  END
>  <CdId>
336

>  <Mol Weight>
492.996

>  <Formula>
C23H27ClN3O5S

>  <LogS>
-5.09

$$$$
0.45
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.3094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
M  END
>  <CdId>
313

>  <Mol Weight>
107.1531

>  <Formula>
C7H9N

>  <LogS>
0.45

$$$$
-3.9
  Marvin  04201017302D          

 12 11  0  0  0  0            999 V2000
    1.0313    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.3572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.3572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.3572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    0.3572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <CdId>
267

>  <Mol Weight>
240.433

>  <Formula>
C6H12N2S4

>  <LogS>
-3.9

$$$$
-0.9
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.5851    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -0.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213    0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <CdId>
1455

>  <Mol Weight>
88.1482

>  <Formula>
C5H12O

>  <LogS>
-0.9

$$$$
-0.44
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
    0.0000   -1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <CdId>
430

>  <Mol Weight>
100.1589

>  <Formula>
C6H12O

>  <LogS>
-0.44

$$$$
-0.99
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <CdId>
798

>  <Mol Weight>
88.1482

>  <Formula>
C5H12O

>  <LogS>
-0.99

$$$$
-2.34
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.7794   -2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    1.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640    0.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <CdId>
838

>  <Mol Weight>
152.1473

>  <Formula>
C8H8O3

>  <LogS>
-2.34

$$$$
-1
  Marvin  04201017302D          

  2  1  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <CdId>
1287

>  <Mol Weight>
141.939

>  <Formula>
CH3I

>  <LogS>
-1.0

$$$$
-2.1
  Marvin  04201017302D          

 24 25  0  0  0  0            999 V2000
   -1.7266   -4.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -3.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -1.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457    1.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    3.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    3.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    3.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -1.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  0  0  0  0
 18 19  4  0  0  0  0
 13 19  4  0  0  0  0
 19 20  1  0  0  0  0
 11 21  4  0  0  0  0
 21 22  4  0  0  0  0
  6 22  4  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <CdId>
1313

>  <Mol Weight>
334.3703

>  <Formula>
C16H22N4O4

>  <LogS>
-2.1

$$$$
-1.82
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.7939   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -1.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  3  9  4  0  0  0  0
M  END
>  <CdId>
247

>  <Mol Weight>
122.1644

>  <Formula>
C8H10O

>  <LogS>
-1.82

$$$$
-1.99
  Marvin  04201017302D          

 11 12  0  0  0  0            999 V2000
    1.9486   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
M  END
>  <CdId>
692

>  <Mol Weight>
148.2017

>  <Formula>
C10H12O

>  <LogS>
-1.99

$$$$
-7.44
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
   -1.4289   -2.2324    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.5824    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8926    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7176    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2426    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
  7  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
 13 14  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  4  0  0  0  0
  9 16  4  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <CdId>
1307

>  <Mol Weight>
326.433

>  <Formula>
C12H5Cl5

>  <LogS>
-7.44

$$$$
-3.52
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.9281    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
M  END
>  <CdId>
1302

>  <Mol Weight>
126.583

>  <Formula>
C7H7Cl

>  <LogS>
-3.52

$$$$
-0.18
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.7862    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <CdId>
175

>  <Mol Weight>
86.1323

>  <Formula>
C5H10O

>  <LogS>
-0.18

$$$$
-4.24
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.3406    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.5156    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
266

>  <Mol Weight>
329.9049

>  <Formula>
C6H4I2

>  <LogS>
-4.24

$$$$
-3.68
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
    1.5174   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -0.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -1.4884    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326   -2.2029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -1.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -2.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -1.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    2.2241    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1491    2.6366    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2799    2.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  CHG  2  14   1  15  -1
M  END
>  <CdId>
460

>  <Mol Weight>
263.207

>  <Formula>
C8H10NO5PS

>  <LogS>
-3.68

$$$$
-4.26
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    0.2357    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <CdId>
101

>  <Mol Weight>
100.2019

>  <Formula>
C7H16

>  <LogS>
-4.26

$$$$
-5.64
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
    0.0000   -1.8268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0018    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0018    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  5  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 10 13  4  0  0  0  0
  2 13  4  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <CdId>
809

>  <Mol Weight>
265.911

>  <Formula>
C8Cl4N2

>  <LogS>
-5.64

$$$$
-2.89
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
   -0.7536   -0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213    0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.0450    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <CdId>
253

>  <Mol Weight>
151.045

>  <Formula>
C5H11Br

>  <LogS>
-2.89

$$$$
-4.81
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
994

>  <Mol Weight>
226.0985

>  <Formula>
C7H15I

>  <LogS>
-4.81

$$$$
-1.97
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  2  8  4  0  0  0  0
M  END
>  <CdId>
384

>  <Mol Weight>
114.0928

>  <Formula>
C6H4F2

>  <LogS>
-1.97

$$$$
-3
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    0.4670   -1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    1.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    1.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    2.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    1.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291   -0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -2.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -1.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -1.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <CdId>
1041

>  <Mol Weight>
250.2936

>  <Formula>
C13H18N2O3

>  <LogS>
-3.0

$$$$
-1.73
  Marvin  04201017302D          

 10  9  0  0  0  0            999 V2000
   -1.5047   -0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852   -0.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <CdId>
230

>  <Mol Weight>
142.2386

>  <Formula>
C9H18O

>  <LogS>
-1.73

$$$$
-4.28
  Marvin  04201017302D          

 21 24  0  0  0  0            999 V2000
    1.1883    1.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398   -1.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    1.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    1.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <CdId>
1517

>  <Mol Weight>
290.4403

>  <Formula>
C19H30O2

>  <LogS>
-4.28

$$$$
-1.32
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
    1.0717    0.2063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <CdId>
1365

>  <Mol Weight>
143.41

>  <Formula>
C2H4BrCl

>  <LogS>
-1.32

$$$$
-2.6
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  1   9  -1
M  END
>  <CdId>
674

>  <Mol Weight>
135.14

>  <Formula>
C8H7O2

>  <LogS>
-2.6

$$$$
-1.78
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    1.1691   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -2.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -1.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    2.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  4  0  0  0  0
  5 11  4  0  0  0  0
M  END
>  <CdId>
356

>  <Mol Weight>
153.1536

>  <Formula>
C8H8FNO

>  <LogS>
-1.78

$$$$
-3.67
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <CdId>
366

>  <Mol Weight>
236.739

>  <Formula>
C2Cl6

>  <LogS>
-3.67

$$$$
-4.53
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    2.1434    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <CdId>
863

>  <Mol Weight>
100.2019

>  <Formula>
C7H16

>  <LogS>
-4.53

$$$$
-0.8
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    0.2357    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -1.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <CdId>
121

>  <Mol Weight>
102.1748

>  <Formula>
C6H14O

>  <LogS>
-0.8

$$$$
-4.16
  Marvin  04201017302D          

 21 21  0  0  0  0            999 V2000
   -0.6124   -3.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    0.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    1.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    0.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -0.1375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   -0.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144    0.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  4  0  0  0  0
 13 14  4  0  0  0  0
  5 14  4  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <CdId>
1183

>  <Mol Weight>
316.42

>  <Formula>
C13H24N4O3S

>  <LogS>
-4.16

$$$$
-2.62
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
    1.1541   -3.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -2.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -1.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    1.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    2.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  1  0  0  0  0
 10 12  4  0  0  0  0
 12 13  4  0  0  0  0
  7 13  4  0  0  0  0
M  END
>  <CdId>
826

>  <Mol Weight>
180.2005

>  <Formula>
C10H12O3

>  <LogS>
-2.62

$$$$
-7.39
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
    0.0000   -2.6400    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1650    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1650    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  2  9  4  0  0  0  0
  6 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 10 15  4  0  0  0  0
M  END
>  <CdId>
683

>  <Mol Weight>
390.896

>  <Formula>
C12H7Br3

>  <LogS>
-7.39

$$$$
0.23
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
    0.0000   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5893    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
M  CHG  1   2   1
M  END
>  <CdId>
1299

>  <Mol Weight>
100.1821

>  <Formula>
C6H14N

>  <LogS>
0.23

$$$$
-0.23
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.1908    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <CdId>
1098

>  <Mol Weight>
100.0398

>  <Formula>
C2H3F3O

>  <LogS>
-0.23

$$$$
-4.92
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
    0.6595   -1.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  2 13  4  0  0  0  0
  7 13  4  0  0  0  0
M  END
>  <CdId>
1481

>  <Mol Weight>
170.2503

>  <Formula>
C13H14

>  <LogS>
-4.92

$$$$
-2.16
  Marvin  04201017302D          

 11 12  0  0  0  0            999 V2000
    1.9486   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    0.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  5 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
M  END
>  <CdId>
493

>  <Mol Weight>
145.158

>  <Formula>
C9H7NO

>  <LogS>
-2.16

$$$$
-1.92
  Marvin  04201017302D          

 11 12  0  0  0  0            999 V2000
    0.6495   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
  6 11  4  0  0  0  0
M  END
>  <CdId>
1322

>  <Mol Weight>
143.1852

>  <Formula>
C10H9N

>  <LogS>
-1.92

$$$$
-2.63
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    2.0588   -1.1209    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5068   -1.7340    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7617   -2.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -0.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    0.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244    0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -0.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398   -0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    1.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    1.9548    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0203    1.7832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0822    2.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  CHG  4   1  -1   2   1  14   1  15  -1
M  END
>  <CdId>
1252

>  <Mol Weight>
236.1363

>  <Formula>
C6H8N2O8

>  <LogS>
-2.63

$$$$
-1.33
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    0.4125    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <CdId>
463

>  <Mol Weight>
114.1855

>  <Formula>
C7H14O

>  <LogS>
-1.33

$$$$
1.24
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
>  <CdId>
943

>  <Mol Weight>
58.0791

>  <Formula>
C3H6O

>  <LogS>
1.24

$$$$
-1.42
  Marvin  04201017302D          

 12 13  0  0  0  0            999 V2000
    0.3304   -1.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441    0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945   -0.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983    0.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198    0.8285    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5152    1.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  1  11  -1
M  END
>  <CdId>
288

>  <Mol Weight>
167.2249

>  <Formula>
C10H15O2

>  <LogS>
-1.42

$$$$
-2.09
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <CdId>
1310

>  <Mol Weight>
68.117

>  <Formula>
C5H8

>  <LogS>
-2.09

$$$$
-3.26
  Marvin  04201017302D          

 18 18  0  0  0  0            999 V2000
    1.8259   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320    0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    0.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  4  0  0  0  0
  3 10  4  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <CdId>
255

>  <Mol Weight>
269.767

>  <Formula>
C14H20ClNO2

>  <LogS>
-3.26

$$$$
-1.92
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
   -1.5141   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195    0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819    0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    0.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -0.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    0.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <CdId>
848

>  <Mol Weight>
130.1849

>  <Formula>
C7H14O2

>  <LogS>
-1.92

$$$$
-2.35
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    1.0392   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    1.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -0.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  4  0  0  0  0
  3 10  4  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <CdId>
535

>  <Mol Weight>
149.2328

>  <Formula>
C10H15N

>  <LogS>
-2.35

$$$$
-1.52
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.5156    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  2  7  4  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
1305

>  <Mol Weight>
127.572

>  <Formula>
C6H6ClN

>  <LogS>
-1.52

$$$$
