-2.18
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.1908    0.0000    0.0000 Cl  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>
970

>  <Mol Weight>
167.849

>  <Formula>
C2H2Cl4

>  <LogS>
-2.18

$$$$
-1.89
  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 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
  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>
1381

>  <Mol Weight>
147.1507

>  <Formula>
C9H7O2

>  <LogS>
-1.89

$$$$
-1.93
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    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
   -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  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
  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  4  0  0  0  0
 15 16  4  0  0  0  0
 11 16  4  0  0  0  0
M  END
>  <CdId>
1404

>  <Mol Weight>
214.2598

>  <Formula>
C14H14O2

>  <LogS>
-1.93

$$$$
-7.53
  Marvin  04201017302D          

 17 19  0  0  0  0            999 V2000
    2.5217   -0.7765    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8072   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    1.6985    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362    0.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652    0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -0.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -1.6015    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
  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
  6 15  4  0  0  0  0
 15 16  4  0  0  0  0
  2 16  4  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <CdId>
1386

>  <Mol Weight>
287.526

>  <Formula>
C12H5Cl3O2

>  <LogS>
-7.53

$$$$
0.96
  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 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>
1019

>  <Mol Weight>
71.0779

>  <Formula>
C3H5NO

>  <LogS>
0.96

$$$$
0.28
  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  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  CHG  1   5  -1
M  END
>  <CdId>
625

>  <Mol Weight>
87.0972

>  <Formula>
C4H7O2

>  <LogS>
0.28

$$$$
-4.03
  Marvin  04201017302D          

  8  8  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
    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>
483

>  <Mol Weight>
238.453

>  <Formula>
C6H4ClI

>  <LogS>
-4.03

$$$$
-3.3
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
    1.3557   -1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -0.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -0.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118   -0.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118    0.5255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368    0.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    0.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -0.1890    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
  2  6  4  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  4  0  0  0  0
 14 15  4  0  0  0  0
 10 15  4  0  0  0  0
M  END
>  <CdId>
92

>  <Mol Weight>
201.2212

>  <Formula>
C12H11NO2

>  <LogS>
-3.3

$$$$
-3.03
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
    1.8686   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    1.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -1.5865    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
  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
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <CdId>
443

>  <Mol Weight>
172.18

>  <Formula>
C11H8O2

>  <LogS>
-3.03

$$$$
-2.28
  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  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>
779

>  <Mol Weight>
144.1699

>  <Formula>
C10H8O

>  <LogS>
-2.28

$$$$
-2.42
  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 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>
1327

>  <Mol Weight>
145.158

>  <Formula>
C9H7NO

>  <LogS>
-2.42

$$$$
0.09
  Marvin  04201017302D          

 10  9  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    1.0717    0.0000 O   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
    0.2063    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
   -1.0313   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -1.0717    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
   -2.2688   -1.0717    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
  8 10  2  0  0  0  0
M  END
>  <CdId>
782

>  <Mol Weight>
146.1412

>  <Formula>
C6H10O4

>  <LogS>
0.09

$$$$
-3.37
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
    0.9666   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3956    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -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  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  5  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  1  0  0  0  0
 14 16  4  0  0  0  0
 16 17  4  0  0  0  0
  3 17  4  0  0  0  0
 11 17  4  0  0  0  0
M  CHG  1   7  -1
M  END
>  <CdId>
638

>  <Mol Weight>
232.2353

>  <Formula>
C12H12N2O3

>  <LogS>
-3.37

$$$$
-1.42
  Marvin  04201017302D          

 12 13  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
    0.7145   -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 N   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
   -0.7145    1.6500    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
  1  6  4  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
  7 12  4  0  0  0  0
M  END
>  <CdId>
1366

>  <Mol Weight>
156.1839

>  <Formula>
C10H8N2

>  <LogS>
-1.42

$$$$
-4.65
  Marvin  04201017302D          

 23 26  0  0  0  0            999 V2000
    1.5247   -2.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -1.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218   -0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352    1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    1.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352    0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918   -0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227   -1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   -0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -1.5321    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  2  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
 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <CdId>
546

>  <Mol Weight>
316.4776

>  <Formula>
C21H32O2

>  <LogS>
-4.65

$$$$
-0.8
  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 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <CdId>
1061

>  <Mol Weight>
94.939

>  <Formula>
CH3Br

>  <LogS>
-0.8

$$$$
-3.46
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
   -1.5792   -0.1613    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -0.8288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828   -1.0588    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153    0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    0.7361    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    1.2907    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  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
  2  8  4  0  0  0  0
  8  9  1  0  0  0  0
M  STY  1   1 DAT
M  SAL   1  1   3
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>
597

>  <Mol Weight>
570.6753

>  <Formula>
C4HI4N

>  <LogS>
-3.46

$$$$
-0.3
  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 O   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 N   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>
1566

>  <Mol Weight>
117.1463

>  <Formula>
C5H11NO2

>  <LogS>
-0.3

$$$$
-4.26
  Marvin  04201017302D          

 24 25  0  0  0  0            999 V2000
   -3.5724   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6812    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.8563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6188    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  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
  8 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  1  0  0  0  0
 22 24  4  0  0  0  0
 17 24  4  0  0  0  0
M  END
>  <CdId>
229

>  <Mol Weight>
366.238

>  <Formula>
C18H17Cl2NO3

>  <LogS>
-4.26

$$$$
-1.04
  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 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
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <CdId>
1423

>  <Mol Weight>
119.1638

>  <Formula>
C8H9N

>  <LogS>
-1.04

$$$$
-3.95
  Marvin  04201017302D          

 28 31  0  0  0  0            999 V2000
    0.9495   -1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085   -1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634   -2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704   -2.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224   -1.7829    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6253   -3.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    1.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670    2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815    1.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104    1.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249    2.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670    0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2525   -1.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4032   -1.0516    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
  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
 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 12 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
 25 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>
769

>  <Mol Weight>
391.5641

>  <Formula>
C24H39O4

>  <LogS>
-3.95

$$$$
-1.92
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
    1.1908   -2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.3025    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9526    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -0.5225    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  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 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
M  CHG  1  11  -1
M  END
>  <CdId>
1306

>  <Mol Weight>
209.1755

>  <Formula>
C10H9O5

>  <LogS>
-1.92

$$$$
-3.7
  Marvin  04201017302D          

 25 26  0  0  0  0            999 V2000
    3.6295   -2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    0.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    0.7590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    1.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    2.8215    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0572    3.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861    3.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007   -0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007   -1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -2.1285    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  4  0  0  0  0
  7  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  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
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 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
 23 24  4  0  0  0  0
 19 24  4  0  0  0  0
 24 25  4  0  0  0  0
  6 25  4  0  0  0  0
M  CHG  1  14   1
M  END
>  <CdId>
846

>  <Mol Weight>
344.4711

>  <Formula>
C20H30N3O2

>  <LogS>
-3.7

$$$$
-2.58
  Marvin  04201017302D          

 35 38  0  0  0  0            999 V2000
    2.4088   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522    0.0825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8377   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    1.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798    2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780    1.3200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   -2.5925    0.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3070   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215   -1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925   -2.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943    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  4  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  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
 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  1  0  0  0  0
 16 18  4  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 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
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 18 30  4  0  0  0  0
 30 31  1  0  0  0  0
 30 32  4  0  0  0  0
 13 32  4  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  2 35  4  0  0  0  0
 10 35  4  0  0  0  0
M  CHG  2   5  -1  17  -1
M  END
>  <CdId>
1107

>  <Mol Weight>
490.3705

>  <Formula>
C22H18O13

>  <LogS>
-2.58

$$$$
-2.41
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
    0.5954   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    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  4  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  4  0  0  0  0
 11 12  4  0  0  0  0
  5 12  4  0  0  0  0
M  END
>  <CdId>
1174

>  <Mol Weight>
166.1739

>  <Formula>
C9H10O3

>  <LogS>
-2.41

$$$$
-2.33
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.5001   -1.1963    0.0000 C   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>
946

>  <Mol Weight>
137.136

>  <Formula>
C7H7NO2

>  <LogS>
-2.33

$$$$
-7.39
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
    0.0841   -2.9118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -1.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -1.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -2.0868    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    1.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    2.0382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    2.8632    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    1.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    0.3882    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  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>
873

>  <Mol Weight>
326.433

>  <Formula>
C12H5Cl5

>  <LogS>
-7.39

$$$$
1.15
  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 N   0  3  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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
M  CHG  1   4   1
M  END
>  <CdId>
1235

>  <Mol Weight>
72.1289

>  <Formula>
C4H10N

>  <LogS>
1.15

$$$$
-3.09
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.4547   -1.3875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    1.9125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -0.5625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9743   -1.3875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6887   -0.1500    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
  9 11  2  0  0  0  0
M  CHG  3   1  -1   9   1  10  -1
M  END
>  <CdId>
172

>  <Mol Weight>
172.546

>  <Formula>
C6H3ClNO3

>  <LogS>
-3.09

$$$$
-1.62
  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 O   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>
766

>  <Mol Weight>
102.1748

>  <Formula>
C6H14O

>  <LogS>
-1.62

$$$$
-2.99
  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 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
    0.0000    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 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
  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
  7  9  2  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  2  0  0  0  0
M  END
>  <CdId>
302

>  <Mol Weight>
245.875

>  <Formula>
C6Cl4O2

>  <LogS>
-2.99

$$$$
-1.9
  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 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>
1201

>  <Mol Weight>
208.28

>  <Formula>
CHBr2Cl

>  <LogS>
-1.9

$$$$
-5.55
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
    0.0000   -2.6654    0.0000 Br  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>
349

>  <Mol Weight>
233.104

>  <Formula>
C12H9Br

>  <LogS>
-5.55

$$$$
-3
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
    1.6488   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -1.6183    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    0.0317    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    1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    2.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091    1.2692    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
  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>
219

>  <Mol Weight>
176.2118

>  <Formula>
C11H12O2

>  <LogS>
-3.0

$$$$
-2.55
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
   -0.4125    0.7145    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
    0.8250    0.0000    0.0000 F   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  2  0  0  0  0
M  END
>  <CdId>
523

>  <Mol Weight>
64.0341

>  <Formula>
C2H2F2

>  <LogS>
-2.55

$$$$
-0.74
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.5557   -2.1542    0.0000 O   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 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
    0.5557    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>
245

>  <Mol Weight>
122.1644

>  <Formula>
C8H10O

>  <LogS>
-0.74

$$$$
-1
  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 O   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 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
  7  8  1  0  0  0  0
M  END
>  <CdId>
361

>  <Mol Weight>
116.2013

>  <Formula>
C7H16O

>  <LogS>
-1.0

$$$$
-2.92
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.5196   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -1.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -0.6750    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
  6 10  4  0  0  0  0
 10 11  4  0  0  0  0
  3 11  4  0  0  0  0
M  END
>  <CdId>
623

>  <Mol Weight>
148.2017

>  <Formula>
C10H12O

>  <LogS>
-2.92

$$$$
0.85
  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 O   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 N   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>
1478

>  <Mol Weight>
89.0932

>  <Formula>
C3H7NO2

>  <LogS>
0.85

$$$$
-2.23
  Marvin  04201017302D          

 17 17  0  0  0  0            999 V2000
   -0.4975   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632   -1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    0.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507    1.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    1.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    2.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783    1.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927    0.2479    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  2  0  0  0  0
  6 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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <CdId>
728

>  <Mol Weight>
238.2829

>  <Formula>
C12H18N2O3

>  <LogS>
-2.23

$$$$
-1.81
  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 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>
1000

>  <Mol Weight>
116.2013

>  <Formula>
C7H16O

>  <LogS>
-1.81

$$$$
-1.42
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
   -0.4851   -0.8401    0.0000 N   0  3  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  3   1   1   5  -1   8  -1
M  END
>  <CdId>
1477

>  <Mol Weight>
132.0947

>  <Formula>
C4H6NO4

>  <LogS>
-1.42

$$$$
-2.08
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
   -0.5846   -1.7625    0.0000 C   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
    0.8444   -1.7625    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
    0.8444   -0.1125    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
    0.1299    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.9500    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
   -0.5846   -0.1125    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  1  0  0  0  0
  9 11  4  0  0  0  0
  4 11  4  0  0  0  0
M  END
>  <CdId>
159

>  <Mol Weight>
150.2176

>  <Formula>
C10H14O

>  <LogS>
-2.08

$$$$
-3.16
  Marvin  04201017302D          

 22 24  0  0  0  0            999 V2000
   -0.5521   -0.4312    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5521   -1.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -1.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -1.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -2.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -2.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -0.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    2.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521    2.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    2.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521    1.2188    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
  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  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   1  -1
M  END
>  <CdId>
1588

>  <Mol Weight>
290.2928

>  <Formula>
C18H12NO3

>  <LogS>
-3.16

$$$$
-2.06
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.5001   -1.1963    0.0000 C   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>
1067

>  <Mol Weight>
135.14

>  <Formula>
C8H7O2

>  <LogS>
-2.06

$$$$
-1.17
  Marvin  04201017302D          

  3  2  0  0  0  0            999 V2000
    0.7145    0.1375    0.0000 Br  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 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
M  END
>  <CdId>
277

>  <Mol Weight>
173.835

>  <Formula>
CH2Br2

>  <LogS>
-1.17

$$$$
-4.43
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
    1.5242   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -2.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -0.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    0.8800    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    0.8800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    0.8800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -0.3575    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  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  4  0  0  0  0
  5 15  4  0  0  0  0
M  END
>  <CdId>
576

>  <Mol Weight>
229.71

>  <Formula>
C9H16ClN5

>  <LogS>
-4.43

$$$$
0.58
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    0.4125    0.7145    0.0000 O   0  5  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
    1.6500    0.0000    0.0000 O   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
   -0.4125   -0.7145    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  5  0  0  0  0  0  0  0  0  0  0
   -1.6500    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  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  2   1  -1   7  -1
M  END
>  <CdId>
1227

>  <Mol Weight>
114.0563

>  <Formula>
C4H2O4

>  <LogS>
0.58

$$$$
0.74
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
    1.0716    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
   -1.0716   -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>
989

>  <Mol Weight>
58.0791

>  <Formula>
C3H6O

>  <LogS>
0.74

$$$$
-4.28
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 O   0  5  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  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  CHG  1   1  -1
M  END
>  <CdId>
524

>  <Mol Weight>
265.329

>  <Formula>
C6Cl5O

>  <LogS>
-4.28

$$$$
0.36
  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 N   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>
61

>  <Mol Weight>
107.1531

>  <Formula>
C7H9N

>  <LogS>
0.36

$$$$
-0.82
  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 O   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  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
  1  5  4  0  0  0  0
M  END
>  <CdId>
1037

>  <Mol Weight>
68.074

>  <Formula>
C4H4O

>  <LogS>
-0.82

$$$$
-4.6
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
    1.8137   -1.9990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -1.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -1.1740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  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
  4 13  4  0  0  0  0
  8 13  4  0  0  0  0
M  END
>  <CdId>
1569

>  <Mol Weight>
185.245

>  <Formula>
C11H7NS

>  <LogS>
-4.6

$$$$
-5.46
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    1.9449   -2.6813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9449   -1.8563    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6594   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419    0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -1.8563    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  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
 15 16  1  0  0  0  0
  7 17  4  0  0  0  0
 17 18  4  0  0  0  0
  4 18  4  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
>  <CdId>
1069

>  <Mol Weight>
284.095

>  <Formula>
C12H7Cl2NO3

>  <LogS>
-5.46

$$$$
-1.17
  Marvin  04201017302D          

 12 11  0  0  0  0            999 V2000
   -2.5006   -1.0313    0.0000 O   0  5  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 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
   -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
    1.7862   -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
    2.5006    1.0313    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2151   -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  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
 10 12  2  0  0  0  0
M  CHG  2   1  -1  11  -1
M  END
>  <CdId>
1038

>  <Mol Weight>
172.1785

>  <Formula>
C8H12O4

>  <LogS>
-1.17

$$$$
-1.41
  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 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 O   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 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
  8  9  1  0  0  0  0
M  END
>  <CdId>
1628

>  <Mol Weight>
122.1644

>  <Formula>
C8H10O

>  <LogS>
-1.41

$$$$
-3.84
  Marvin  04201017302D          

 21 21  0  0  0  0            999 V2000
    0.7825   -5.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -4.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -3.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -2.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -1.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    3.0839    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0680    3.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    4.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    3.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    4.3214    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  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
  9 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
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  1  17   1
M  END
>  <CdId>
945

>  <Mol Weight>
294.4091

>  <Formula>
C17H28NO3

>  <LogS>
-3.84

$$$$
-5.19
  Marvin  04201017302D          

 16 18  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
   -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 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  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
  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  4  0  0  0  0
 15 16  4  0  0  0  0
  2 16  1  0  0  0  0
 11 16  4  0  0  0  0
M  END
>  <CdId>
670

>  <Mol Weight>
208.2121

>  <Formula>
C14H8O2

>  <LogS>
-5.19

$$$$
-3.04
  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 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>
772

>  <Mol Weight>
187.376

>  <Formula>
C2Cl3F3

>  <LogS>
-3.04

$$$$
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 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
   -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>
1020

>  <Mol Weight>
60.052

>  <Formula>
C2H4O2

>  <LogS>
0.58

$$$$
-2.64
  Marvin  04201017302D          

 19 21  0  0  0  0            999 V2000
    0.9083   -1.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421    0.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    1.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379    1.6991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017    0.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -1.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   -2.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825   -1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -0.9107    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
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <CdId>
544

>  <Mol Weight>
262.3043

>  <Formula>
C14H18N2O3

>  <LogS>
-2.64

$$$$
-1.7
  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 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  2  0  0  0  0
M  END
>  <CdId>
1110

>  <Mol Weight>
114.1855

>  <Formula>
C7H14O

>  <LogS>
-1.7

$$$$
-0.04
  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 O   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>
510

>  <Mol Weight>
88.1051

>  <Formula>
C4H8O2

>  <LogS>
-0.04

$$$$
-0.87
  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 N   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 N   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  END
>  <CdId>
1277

>  <Mol Weight>
166.568

>  <Formula>
C6H3ClN4

>  <LogS>
-0.87

$$$$
-1.89
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
   -0.5716   -1.4025    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -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  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
M  CHG  1   1  -1
M  END
>  <CdId>
1553

>  <Mol Weight>
155.558

>  <Formula>
C7H4ClO2

>  <LogS>
-1.89

$$$$
-1.85
  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 O   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>
1088

>  <Mol Weight>
108.1378

>  <Formula>
C7H8O

>  <LogS>
-1.85

$$$$
-0.06
  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 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  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <CdId>
21

>  <Mol Weight>
74.1216

>  <Formula>
C4H10O

>  <LogS>
-0.06

$$$$
-2.31
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.0000   -1.8150    0.0000 F   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 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 F   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 F   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 F   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  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
  8 10  4  0  0  0  0
  2 10  4  0  0  0  0
M  END
>  <CdId>
1017

>  <Mol Weight>
150.0737

>  <Formula>
C6H2F4

>  <LogS>
-2.31

$$$$
-1.66
  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 C   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 O   0  5  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  CHG  1   8  -1
M  END
>  <CdId>
1108

>  <Mol Weight>
129.1769

>  <Formula>
C7H13O2

>  <LogS>
-1.66

$$$$
-4.14
  Marvin  04201017302D          

 12 13  0  0  0  0            999 V2000
    0.5954   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -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
  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  4  0  0  0  0
  7 12  4  0  0  0  0
M  END
>  <CdId>
1591

>  <Mol Weight>
156.2237

>  <Formula>
C12H12

>  <LogS>
-4.14

$$$$
-0.72
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    1.2375    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
    0.4125   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    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   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <CdId>
1438

>  <Mol Weight>
116.2013

>  <Formula>
C7H16O

>  <LogS>
-0.72

$$$$
-4.19
  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 N   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  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  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>
827

>  <Mol Weight>
281.4152

>  <Formula>
C19H25N2

>  <LogS>
-4.19

$$$$
-1.69
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
   -0.2598   -2.1000    0.0000 C   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>
88

>  <Mol Weight>
150.1745

>  <Formula>
C9H10O2

>  <LogS>
-1.69

$$$$
-3.54
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.5469    0.0000 Br  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>
730

>  <Mol Weight>
235.904

>  <Formula>
C6H4Br2

>  <LogS>
-3.54

$$$$
-2.22
  Marvin  04201017302D          

 15 14  0  0  0  0            999 V2000
   -2.0525   -1.1276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9847   -0.3054    0.0000 N   0  3  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 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2198   -1.4800    0.0000 O   0  5  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 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1709    0.8692    0.0000 O   0  5  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  CHG  6   1  -1   2   1   9   1  10  -1  13   1  14  -1
M  END
>  <CdId>
32

>  <Mol Weight>
227.0865

>  <Formula>
C3H5N3O9

>  <LogS>
-2.22

$$$$
-0.1
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
   -1.5668   -0.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327    0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -0.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272    0.6259    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  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
M  END
>  <CdId>
715

>  <Mol Weight>
96.0841

>  <Formula>
C5H4O2

>  <LogS>
-0.1

$$$$
-5.4
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    2.6658   -1.0320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -1.7465    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    0.0950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.7300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    0.3969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    0.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    1.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932    1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077   -0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932   -0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942   -0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -1.0551    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
  4  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
 13 14  2  0  0  0  0
 14 15  1  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
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <CdId>
1603

>  <Mol Weight>
349.061

>  <Formula>
C10H9Cl4NO2S

>  <LogS>
-5.4

$$$$
-8
  Marvin  04201017302D          

 20 24  0  0  0  0            999 V2000
   -2.4042    1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851    1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    0.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -0.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142   -1.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728   -1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833   -0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -0.3084    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
  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
 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
  5 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
M  END
>  <CdId>
580

>  <Mol Weight>
252.3093

>  <Formula>
C20H12

>  <LogS>
-8.0

$$$$
-3.59
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.1588   -1.7417    0.0000 Cl  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>
786

>  <Mol Weight>
181.447

>  <Formula>
C6H3Cl3

>  <LogS>
-3.59

$$$$
-1.95
  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 N   0  3  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  2   6   1   7  -1
M  END
>  <CdId>
1133

>  <Mol Weight>
117.1463

>  <Formula>
C5H11NO2

>  <LogS>
-1.95

$$$$
-4.7
  Marvin  04201017302D          

 21 22  0  0  0  0            999 V2000
    2.1094   -0.7464    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1094    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    2.5536    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -0.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    0.4911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -1.1589    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919   -1.1589    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8919   -1.9839    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6064   -0.7464    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  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
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  CHG  3   1  -1  19   1  20  -1
M  END
>  <CdId>
1441

>  <Mol Weight>
326.112

>  <Formula>
C13H7Cl2N2O4

>  <LogS>
-4.7

$$$$
-6.56
  Marvin  04201017302D          

 14 15  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
    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 Cl  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>
1500

>  <Mol Weight>
223.098

>  <Formula>
C12H8Cl2

>  <LogS>
-6.56

$$$$
-7.74
  Marvin  04201017302D          

 14 15  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
    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 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  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>
354

>  <Mol Weight>
312.0

>  <Formula>
C12H8Br2

>  <LogS>
-7.74

$$$$
-3.33
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.0000   -1.7250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.9000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.9000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4000    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  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
  6 10  1  0  0  0  0
 10 11  3  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
918

>  <Mol Weight>
275.905

>  <Formula>
C7H2Br2NO

>  <LogS>
-3.33

$$$$
-2.51
  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 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>
1415

>  <Mol Weight>
106.594

>  <Formula>
C5H11Cl

>  <LogS>
-2.51

$$$$
-1.72
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    2.3816    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.2292    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    1.0083    0.0000 C   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 C   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
  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
M  END
>  <CdId>
829

>  <Mol Weight>
130.2279

>  <Formula>
C8H18O

>  <LogS>
-1.72

$$$$
-3.96
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
   -0.6595   -0.3808    0.0000 O   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>
1498

>  <Mol Weight>
170.2072

>  <Formula>
C12H10O

>  <LogS>
-3.96

$$$$
-1.85
  Marvin  04201017302D          

 11 12  0  0  0  0            999 V2000
    0.1913   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527    0.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    0.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579    0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407   -0.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -0.0825    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
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <CdId>
1505

>  <Mol Weight>
152.2334

>  <Formula>
C10H16O

>  <LogS>
-1.85

$$$$
-2.38
  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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -0.5024    0.0000 C   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   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>
133

>  <Mol Weight>
136.1115

>  <Formula>
C5H4N4O

>  <LogS>
-2.38

$$$$
-0.29
  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  1  0  0  0  0
M  END
>  <CdId>
449

>  <Mol Weight>
88.1482

>  <Formula>
C5H12O

>  <LogS>
-0.29

$$$$
-3.76
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.0000   -1.8150    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
    0.7145   -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 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
    0.0000    1.4850    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 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  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
  8 10  4  0  0  0  0
  2 10  4  0  0  0  0
M  END
>  <CdId>
14

>  <Mol Weight>
134.2182

>  <Formula>
C10H14

>  <LogS>
-3.76

$$$$
-1.59
  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 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>
1377

>  <Mol Weight>
122.992

>  <Formula>
C3H7Br

>  <LogS>
-1.59

$$$$
-6.09
  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 Br  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>
1059

>  <Mol Weight>
365.996

>  <Formula>
C8H8BrCl2O3PS

>  <LogS>
-6.09

$$$$
-1.22
  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  1  0  0  0  0
M  END
>  <CdId>
1375

>  <Mol Weight>
60.095

>  <Formula>
C3H8O

>  <LogS>
-1.22

$$$$
-0.95
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
   -0.9093   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -0.7125    0.0000 N   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 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    0.1125    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  END
>  <CdId>
427

>  <Mol Weight>
149.1897

>  <Formula>
C9H11NO

>  <LogS>
-0.95

$$$$
-1.45
  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 S   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  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
  1  5  4  0  0  0  0
M  END
>  <CdId>
646

>  <Mol Weight>
84.14

>  <Formula>
C4H4S

>  <LogS>
-1.45

$$$$
0.96
  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 N   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>
899

>  <Mol Weight>
109.1259

>  <Formula>
C6H7NO

>  <LogS>
0.96

$$$$
-0.98
  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 N   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>
272

>  <Mol Weight>
150.1778

>  <Formula>
C8H10N2O

>  <LogS>
-0.98

$$$$
-1.76
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
   -0.5716   -1.4025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -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  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
M  END
>  <CdId>
601

>  <Mol Weight>
137.136

>  <Formula>
C7H7NO2

>  <LogS>
-1.76

$$$$
-0.09
  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    0.4465    0.0000 O   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 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6703   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    0.4465    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0828   -0.9824    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
  6  8  2  0  0  0  0
M  CHG  2   5   1   7  -1
M  END
>  <CdId>
243

>  <Mol Weight>
119.1192

>  <Formula>
C4H9NO3

>  <LogS>
-0.09

$$$$
-3.71
  Marvin  04201017302D          

 21 22  0  0  0  0            999 V2000
    1.4237   -1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -0.7661    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1381    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    1.7089    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    0.8839    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    0.4714    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4342    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342    1.7089    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631   -0.7661    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -1.5911    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  1  0  0  0  0
  8 10  4  0  0  0  0
  2 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  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
 18 19  1  0  0  0  0
 18 20  4  0  0  0  0
 12 20  4  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  1  14  -1
M  END
>  <CdId>
927

>  <Mol Weight>
405.896

>  <Formula>
C13H5Cl6O2

>  <LogS>
-3.71

$$$$
-0.46
  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 N   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>
1159

>  <Mol Weight>
95.0993

>  <Formula>
C5H5NO

>  <LogS>
-0.46

$$$$
-2.87
  Marvin  04201017302D          

 32 35  0  0  0  0            999 V2000
    1.4289    1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.3867    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4383    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 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
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  3 23  1  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  4  0  0  0  0
 27 28  1  0  0  0  0
 27 29  4  0  0  0  0
 29 30  4  0  0  0  0
 30 31  4  0  0  0  0
 31 32  4  0  0  0  0
  2 32  1  0  0  0  0
 26 32  4  0  0  0  0
M  CHG  1  13  -1
M  END
>  <CdId>
469

>  <Mol Weight>
443.4266

>  <Formula>
C22H23N2O8

>  <LogS>
-2.87

$$$$
-0.43
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.1633   -0.1013    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   -0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -0.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    0.4388    0.0000 O   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 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
  7  8  1  0  0  0  0
M  END
>  <CdId>
702

>  <Mol Weight>
118.1742

>  <Formula>
C6H14O2

>  <LogS>
-0.43

$$$$
-4
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
    0.1340   -2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   -1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805   -1.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805   -0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   -0.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    0.9539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    0.9539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    0.9539    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -0.2836    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
  7  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
  6 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
  4 16  4  0  0  0  0
M  END
>  <CdId>
1242

>  <Mol Weight>
241.356

>  <Formula>
C10H19N5S

>  <LogS>
-4.0

$$$$
-4.1
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
    0.4912   -2.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -1.9336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -0.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    0.5414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201   -0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    0.5414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    0.5414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -0.6961    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  1  0  0  0  0
  7  9  1  0  0  0  0
  5 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  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  4  0  0  0  0
  3 16  4  0  0  0  0
M  END
>  <CdId>
644

>  <Mol Weight>
241.356

>  <Formula>
C10H19N5S

>  <LogS>
-4.1

$$$$
-0.03
  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 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  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>
1466

>  <Mol Weight>
86.1323

>  <Formula>
C5H10O

>  <LogS>
-0.03

$$$$
-2.69
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
    1.2091   -1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -2.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -1.4596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    1.8404    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9343    2.2529    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4946    2.2529    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
  8 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>
1047

>  <Mol Weight>
180.1607

>  <Formula>
C8H8N2O3

>  <LogS>
-2.69

$$$$
-7.68
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
   -1.3496   -2.3375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083   -0.6875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083    1.7875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    2.6125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    1.7875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    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  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  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>
1458

>  <Mol Weight>
360.878

>  <Formula>
C12H4Cl6

>  <LogS>
-7.68

$$$$
-4.72
  Marvin  04201017302D          

 12 13  0  0  0  0            999 V2000
    1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -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  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
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <CdId>
1120

>  <Mol Weight>
156.2237

>  <Formula>
C12H12

>  <LogS>
-4.72

$$$$
-3.27
  Marvin  04201017302D          

  8  8  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
    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>
729

>  <Mol Weight>
147.002

>  <Formula>
C6H4Cl2

>  <LogS>
-3.27

$$$$
-4.11
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
    2.0173   -1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173   -0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -0.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    0.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840    0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -0.6309    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
  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>
1602

>  <Mol Weight>
232.3214

>  <Formula>
C14H20N2O

>  <LogS>
-4.11

$$$$
0.02
  Marvin  04201017302D          

 12 11  0  0  0  0            999 V2000
    1.4781    1.9648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    1.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    0.5359    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6531    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844   -0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969   -0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844   -1.6076    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8219   -0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -0.1786    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2344   -1.6076    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
  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
 10 12  2  0  0  0  0
M  CHG  3   4   1   9   1  11  -1
M  END
>  <CdId>
187

>  <Mol Weight>
175.2089

>  <Formula>
C6H15N4O2

>  <LogS>
0.02

$$$$
-2.79
  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 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>
1256

>  <Mol Weight>
154.466

>  <Formula>
C2ClF5

>  <LogS>
-2.79

$$$$
-6.36
  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 O   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 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
   -1.8372   -0.4125    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
   -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 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
  3  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
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <CdId>
664

>  <Mol Weight>
227.044

>  <Formula>
C10H4Cl2O2

>  <LogS>
-6.36

$$$$
-2.59
  Marvin  04201017302D          

 10  9  0  0  0  0            999 V2000
    2.8579    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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   -0.3300    0.0000 C   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
    0.0000    0.9075    0.0000 O   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
   -2.1434   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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  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
M  END
>  <CdId>
1109

>  <Mol Weight>
142.2386

>  <Formula>
C9H18O

>  <LogS>
-2.59

$$$$
-5.64
  Marvin  04201017302D          

 23 24  0  0  0  0            999 V2000
    3.3549   -3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -1.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -1.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   -0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -1.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260    1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    1.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174   -0.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319    0.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    1.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898    1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    0.2332    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  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  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>
400

>  <Mol Weight>
312.3597

>  <Formula>
C19H20O4

>  <LogS>
-5.64

$$$$
-1.56
  Marvin  04201017302D          

 10  9  0  0  0  0            999 V2000
    2.7150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    0.0000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    0.8250    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
   -1.5718    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863   -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  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>
503

>  <Mol Weight>
142.1956

>  <Formula>
C8H14O2

>  <LogS>
-1.56

$$$$
-1.6
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
    1.2248   -0.7661    0.0000 N   0  3  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
   -0.2041   -0.7661    0.0000 C   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 O   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 O   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
    0.5103   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -2.4161    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2248   -2.4161    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  1  0  0  0  0
  9 11  4  0  0  0  0
  4 11  4  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  2   1   1  13  -1
M  END
>  <CdId>
1578

>  <Mol Weight>
197.1879

>  <Formula>
C9H11NO4

>  <LogS>
-1.6

$$$$
-3.63
  Marvin  04201017302D          

  8  8  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
    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>
955

>  <Mol Weight>
191.453

>  <Formula>
C6H4BrCl

>  <LogS>
-3.63

$$$$
-1.96
  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 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
M  END
>  <CdId>
1077

>  <Mol Weight>
131.388

>  <Formula>
C2HCl3

>  <LogS>
-1.96

$$$$
-2.42
  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 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>
860

>  <Mol Weight>
130.547

>  <Formula>
C6H4ClF

>  <LogS>
-2.42

$$$$
-2.21
  Marvin  04201017302D          

 10 10  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
    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
   -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  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>
369

>  <Mol Weight>
197.446

>  <Formula>
C6H3Cl3O

>  <LogS>
-2.21

$$$$
-2.62
  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
   -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  0  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
    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  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  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
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
  8 15  4  0  0  0  0
 15 16  4  0  0  0  0
  5 16  4  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <CdId>
633

>  <Mol Weight>
297.739

>  <Formula>
C7H8ClN3O4S2

>  <LogS>
-2.62

$$$$
-2.05
  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 C   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>
1005

>  <Mol Weight>
128.212

>  <Formula>
C8H16O

>  <LogS>
-2.05

$$$$
-3.68
  Marvin  04201017302D          

 14 13  0  0  0  0            999 V2000
    2.7901   -0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -0.4689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -1.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -0.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195    0.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990   -0.1989    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
  8 10  1  0  0  0  0
  6 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
M  END
>  <CdId>
767

>  <Mol Weight>
217.371

>  <Formula>
C11H23NOS

>  <LogS>
-3.68

$$$$
-8.65
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    1.1511   -2.1313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656   -0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656   -0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511    1.1687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4366   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366   -0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -1.3062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    1.5813    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068    1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -0.0687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923   -0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923   -0.8938    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
  7 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>
758

>  <Mol Weight>
360.878

>  <Formula>
C12H4Cl6

>  <LogS>
-8.65

$$$$
-0.95
  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 N   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>
1180

>  <Mol Weight>
150.1778

>  <Formula>
C8H10N2O

>  <LogS>
-0.95

$$$$
-1.17
  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 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>
458

>  <Mol Weight>
119.378

>  <Formula>
CHCl3

>  <LogS>
-1.17

$$$$
-1.36
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.2327    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -0.3609    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -0.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
613

>  <Mol Weight>
116.1583

>  <Formula>
C6H12O2

>  <LogS>
-1.36

$$$$
-3.4
  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 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  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>
1232

>  <Mol Weight>
120.1916

>  <Formula>
C9H12

>  <LogS>
-3.4

$$$$
1.34
  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
    1.6500    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 N   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  CHG  1   2   1
M  END
>  <CdId>
1436

>  <Mol Weight>
43.0479

>  <Formula>
CH3N2

>  <LogS>
1.34

$$$$
-3.28
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    1.0003   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    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  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
M  END
>  <CdId>
162

>  <Mol Weight>
134.2182

>  <Formula>
C10H14

>  <LogS>
-3.28

$$$$
1
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
   -1.5141   -0.6556    0.0000 O   0  5  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 O   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 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 O   0  5  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  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
M  CHG  2   1  -1   8  -1
M  END
>  <CdId>
144

>  <Mol Weight>
130.0987

>  <Formula>
C5H6O4

>  <LogS>
1.0

$$$$
-4.5
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
    1.9648   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -3.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -1.1344    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
   -0.1786    0.1031    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
   -0.8931    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    2.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    3.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    1.7531    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  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>
566

>  <Mol Weight>
220.3505

>  <Formula>
C15H24O

>  <LogS>
-4.5

$$$$
-1.72
  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  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  END
>  <CdId>
890

>  <Mol Weight>
120.1485

>  <Formula>
C8H8O

>  <LogS>
-1.72

$$$$
-2.05
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    1.3200   -0.2858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4950   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -0.2858    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
M  END
>  <CdId>
54

>  <Mol Weight>
110.97

>  <Formula>
C3H4Cl2

>  <LogS>
-2.05

$$$$
0.22
  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 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 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  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  END
>  <CdId>
1584

>  <Mol Weight>
100.1158

>  <Formula>
C5H8O2

>  <LogS>
0.22

$$$$
-1.91
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
    1.5389   -1.4596    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8244   -1.8721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8244   -2.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244   -0.2221    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6046   -0.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190    1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190    1.0154    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
  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  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
M  CHG  3   1  -1   2   1   6  -1
M  END
>  <CdId>
513

>  <Mol Weight>
179.1528

>  <Formula>
C8H7N2O3

>  <LogS>
-1.91

$$$$
-7.85
  Marvin  04201017302D          

 20 24  0  0  0  0            999 V2000
   -2.2932   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296    0.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835   -0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -1.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -1.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -1.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031    0.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956    0.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    1.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658    1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979    1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    0.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276    0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    0.4997    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
  1  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
  4  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
 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
M  END
>  <CdId>
351

>  <Mol Weight>
254.3252

>  <Formula>
C20H14

>  <LogS>
-7.85

$$$$
-3.8
  Marvin  04201017302D          

 22 24  0  0  0  0            999 V2000
    0.5225    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    1.6078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    1.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -0.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683    0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104    1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    2.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659   -1.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437   -2.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -0.1440    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0824   -0.9690    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7968    0.2685    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  2  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  2  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
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  CHG  2  20   1  21  -1
M  END
>  <CdId>
228

>  <Mol Weight>
295.2927

>  <Formula>
C16H13N3O3

>  <LogS>
-3.8

$$$$
-3.41
  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  2  0  0  0  0
M  END
>  <CdId>
153

>  <Mol Weight>
156.2652

>  <Formula>
C10H20O

>  <LogS>
-3.41

$$$$
-1.73
  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 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>
1612

>  <Mol Weight>
122.992

>  <Formula>
C3H7Br

>  <LogS>
-1.73

$$$$
-1.31
  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 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
M  END
>  <CdId>
412

>  <Mol Weight>
122.1644

>  <Formula>
C8H10O

>  <LogS>
-1.31

$$$$
-0.79
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    0.5042    1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    0.6351    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7333   -0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -1.5083    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5583   -0.7939    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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
>  <CdId>
867

>  <Mol Weight>
131.1729

>  <Formula>
C6H13NO2

>  <LogS>
-0.79

$$$$
-5.36
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
    0.9186   -2.1804    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    1.1196    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -0.1179    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  4  0  0  0  0
 13 14  4  0  0  0  0
  9 14  4  0  0  0  0
M  END
>  <CdId>
723

>  <Mol Weight>
223.098

>  <Formula>
C12H8Cl2

>  <LogS>
-5.36

$$$$
-0.2
  Marvin  04201017302D          

 11 10  0  0  0  0            999 V2000
   -1.7537   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -0.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392    0.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    1.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5331   -0.1125    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
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  1  10  -1
M  END
>  <CdId>
157

>  <Mol Weight>
159.1631

>  <Formula>
C6H11N2O3

>  <LogS>
-0.2

$$$$
-0.72
  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 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>
563

>  <Mol Weight>
109.1259

>  <Formula>
C6H7NO

>  <LogS>
-0.72

$$$$
-2.64
  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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <CdId>
761

>  <Mol Weight>
70.1329

>  <Formula>
C5H10

>  <LogS>
-2.64

$$$$
-4.58
  Marvin  04201017302D          

 32 35  0  0  0  0            999 V2000
    5.8167   -2.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196   -2.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -2.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226   -1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -0.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -1.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  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
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 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
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
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 30 31  1  0  0  0  0
 11 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <CdId>
1373

>  <Mol Weight>
444.5604

>  <Formula>
C26H36O6

>  <LogS>
-4.58

$$$$
-2.7
  Marvin  04201017302D          

 22 25  0  0  0  0            999 V2000
    2.8327    1.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3014    1.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2712    0.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
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 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
  5 20  4  0  0  0  0
 20 21  4  0  0  0  0
  2 21  4  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <CdId>
1480

>  <Mol Weight>
300.2629

>  <Formula>
C16H12O6

>  <LogS>
-2.7

$$$$
-5.33
  Marvin  04201017302D          

 16 15  0  0  0  0            999 V2000
    5.2755    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479    0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -0.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    0.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -0.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347    0.2774    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
  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
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 13 14  1  0  0  0  0
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M  CHG  1  15  -1
M  END
>  <CdId>
60

>  <Mol Weight>
227.363

>  <Formula>
C14H27O2

>  <LogS>
-5.33

$$$$
-1.03
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
   -0.4125    0.7145    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
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   -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>
822

>  <Mol Weight>
102.923

>  <Formula>
CHCl2F

>  <LogS>
-1.03

$$$$
-1.96
  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 O   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 N   0  3  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
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  6  7  4  0  0  0  0
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  8  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>
271

>  <Mol Weight>
153.1354

>  <Formula>
C7H7NO3

>  <LogS>
-1.96

$$$$
-3.68
  Marvin  04201017302D          

 21 22  0  0  0  0            999 V2000
   -0.8869   -3.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -3.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8869   -0.5906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -0.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -0.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869    0.2344    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1724    0.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    0.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724    1.4719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    1.8844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0121    1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9010    3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    3.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804    2.7071    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
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  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
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 14 15  1  0  0  0  0
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 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
 15 21  1  0  0  0  0
M  CHG  1  11  -1
M  END
>  <CdId>
1280

>  <Mol Weight>
310.392

>  <Formula>
C14H20N3O3S

>  <LogS>
-3.68

$$$$
-8.94
  Marvin  04201017302D          

 19 20  0  0  0  0            999 V2000
   -1.4289   -2.3447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.1303    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6053    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1303    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
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 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
M  END
>  <CdId>
1412

>  <Mol Weight>
395.323

>  <Formula>
C12H3Cl7

>  <LogS>
-8.94

$$$$
-2.75
  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 C   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 O   0  5  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  CHG  1  10  -1
M  END
>  <CdId>
658

>  <Mol Weight>
157.2301

>  <Formula>
C9H17O2

>  <LogS>
-2.75

$$$$
-1.5
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
    1.0716    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
   -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>
226

>  <Mol Weight>
120.976

>  <Formula>
C3H5Br

>  <LogS>
-1.5

$$$$
-4.45
  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 N   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>
52

>  <Mol Weight>
182.2212

>  <Formula>
C12H10N2

>  <LogS>
-4.45

$$$$
-4.43
  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 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
  7  8  1  0  0  0  0
M  END
>  <CdId>
1609

>  <Mol Weight>
179.098

>  <Formula>
C7H15Br

>  <LogS>
-4.43

$$$$
-0.62
  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  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>
598

>  <Mol Weight>
108.1378

>  <Formula>
C7H8O

>  <LogS>
-0.62

$$$$
-4.63
  Marvin  04201017302D          

 27 30  0  0  0  0            999 V2000
    3.9131   -1.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610   -2.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160   -3.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -2.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922   -1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -1.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372   -0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    0.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526    0.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619    0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619    1.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    1.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197    1.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342    2.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197    0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053    0.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    0.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763    0.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619   -0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -1.1060    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
  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 12 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
  8 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <CdId>
676

>  <Mol Weight>
372.4978

>  <Formula>
C23H32O4

>  <LogS>
-4.63

$$$$
-4.6
  Marvin  04201017302D          

 17 17  0  0  0  0            999 V2000
    2.0594   -4.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -3.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449   -3.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449   -2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841   -0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    0.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    0.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    2.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    3.8096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    1.7471    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
M  END
>  <CdId>
80

>  <Mol Weight>
235.322

>  <Formula>
C14H21NO2

>  <LogS>
-4.6

$$$$
-2.52
  Marvin  04201017302D          

 32 35  0  0  0  0            999 V2000
    2.2327    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    1.6758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    1.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686    0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686    1.6758    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4830    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4830   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -1.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6252   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0893   -1.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -1.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -1.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -0.3867    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.9472   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -0.3867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -1.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472    0.8508    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
  8 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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  7 20  1  0  0  0  0
 20 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>
583

>  <Mol Weight>
463.845

>  <Formula>
C21H20ClN2O8

>  <LogS>
-2.52

$$$$
-1.97
  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  2  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
  1  6  1  0  0  0  0
M  END
>  <CdId>
25

>  <Mol Weight>
80.1277

>  <Formula>
C6H8

>  <LogS>
-1.97

$$$$
-4.53
  Marvin  04201017302D          

 22 23  0  0  0  0            999 V2000
    2.0438    0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -0.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    0.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    0.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    3.3974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -2.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -3.2026    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -1.1401    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
  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
  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  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
M  END
>  <CdId>
370

>  <Mol Weight>
339.213

>  <Formula>
C17H16Cl2O3

>  <LogS>
-4.53

$$$$
0.76
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    0.0000    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9281    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9281    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    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  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  1  0  0  0  0
  6  8  2  0  0  0  0
M  CHG  2   4  -1   7  -1
M  END
>  <CdId>
1253

>  <Mol Weight>
116.0722

>  <Formula>
C4H4O4

>  <LogS>
0.76

$$$$
-0.29
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
   -1.4644    0.0793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    0.0793    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  3  0  0  0  0
M  END
>  <CdId>
1539

>  <Mol Weight>
89.524

>  <Formula>
C3H4ClN

>  <LogS>
-0.29

$$$$
-0.82
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.1827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    0.2700    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
   -0.1559   -0.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827    0.0000    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <CdId>
1230

>  <Mol Weight>
113.1146

>  <Formula>
C5H7NO2

>  <LogS>
-0.82

$$$$
-1.3
  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  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <CdId>
541

>  <Mol Weight>
96.943

>  <Formula>
C2H2Cl2

>  <LogS>
-1.3

$$$$
-2.37
  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 O   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>
796

>  <Mol Weight>
116.2013

>  <Formula>
C7H16O

>  <LogS>
-2.37

$$$$
-1.94
  Marvin  04201017302D          

 12 13  0  0  0  0            999 V2000
    2.1434   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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    0.5500    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6875    0.0000 N   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  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
  5 11  4  0  0  0  0
 11 12  4  0  0  0  0
  2 12  4  0  0  0  0
M  END
>  <CdId>
540

>  <Mol Weight>
157.2117

>  <Formula>
C11H11N

>  <LogS>
-1.94

$$$$
-3.59
  Marvin  04201017302D          

 27 29  0  0  0  0            999 V2000
   -2.4765    0.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    1.2861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515    2.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785    1.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    0.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -0.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -1.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083   -1.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -2.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   -1.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083    0.8736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    1.2861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501    2.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    2.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640   -0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515   -1.0784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    0.3505    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -0.7764    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  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  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
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
  8 22  4  0  0  0  0
 22 23  4  0  0  0  0
  5 23  4  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <CdId>
293

>  <Mol Weight>
421.415

>  <Formula>
C15H14F3N3O4S2

>  <LogS>
-3.59

$$$$
-3.79
  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 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>
283

>  <Mol Weight>
161.029

>  <Formula>
C7H6Cl2

>  <LogS>
-3.79

$$$$
-2.23
  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 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>
753

>  <Mol Weight>
171.034

>  <Formula>
C7H7Br

>  <LogS>
-2.23

$$$$
-0.68
  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 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  END
>  <CdId>
1430

>  <Mol Weight>
100.1589

>  <Formula>
C6H12O

>  <LogS>
-0.68

$$$$
-5.19
  Marvin  04201017302D          

 22 21  0  0  0  0            999 V2000
   -4.6944   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981    0.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7114    1.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    0.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496    0.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346    0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -0.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7512   -1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548   -2.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438    0.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774   -0.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    0.6883    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
  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  2  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
M  END
>  <CdId>
1540

>  <Mol Weight>
310.4715

>  <Formula>
C19H34O3

>  <LogS>
-5.19

$$$$
-8.56
  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
   -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   -2.0625    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    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
    0.0000    2.8875    0.0000 Cl  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
  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  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
 10 17  4  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <CdId>
991

>  <Mol Weight>
360.878

>  <Formula>
C12H4Cl6

>  <LogS>
-8.56

$$$$
-1.89
  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 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>
971

>  <Mol Weight>
209.816

>  <Formula>
CBr2F2

>  <LogS>
-1.89

$$$$
-3.21
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.7939   -1.5583    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
    0.0794   -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 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
M  END
>  <CdId>
1284

>  <Mol Weight>
120.1916

>  <Formula>
C9H12

>  <LogS>
-3.21

$$$$
-1.68
  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 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  3   1  -1  10   1  11  -1
M  END
>  <CdId>
813

>  <Mol Weight>
166.111

>  <Formula>
C7H4NO4

>  <LogS>
-1.68

$$$$
-3.31
  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 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>
83

>  <Mol Weight>
203.83

>  <Formula>
C2Cl4F2

>  <LogS>
-3.31

$$$$
-3.03
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
   -0.7536   -0.7651    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
   -1.2213    0.5851    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
    0.8055   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.0450    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
M  END
>  <CdId>
1151

>  <Mol Weight>
107.539

>  <Formula>
C3H6ClNO

>  <LogS>
-3.03

$$$$
-4.22
  Marvin  04201017302D          

 15 17  0  0  0  0            999 V2000
    1.3337   -1.5400    0.0000 N   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 N   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 C   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  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
  2 15  4  0  0  0  0
  6 15  4  0  0  0  0
M  END
>  <CdId>
1624

>  <Mol Weight>
194.2319

>  <Formula>
C13H10N2

>  <LogS>
-4.22

$$$$
-2.44
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
   -2.2043   -1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   -0.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -0.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    0.9144    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.2564    0.5788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920    1.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791   -0.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963   -0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711   -0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493    0.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342    0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    0.0169    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  2  0  0  0  0
  6  8  2  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  4  0  0  0  0
  9 15  4  0  0  0  0
  4 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  CHG  1   5  -1
M  END
>  <CdId>
428

>  <Mol Weight>
266.296

>  <Formula>
C11H12N3O3S

>  <LogS>
-2.44

$$$$
-6.8
  Marvin  04201017302D          

 20 23  0  0  0  0            999 V2000
   -1.1432    2.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -0.7013    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
  4  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
 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
M  END
>  <CdId>
1117

>  <Mol Weight>
256.341

>  <Formula>
C20H16

>  <LogS>
-6.8

$$$$
-0.94
  Marvin  04201017302D          

 33 36  0  0  0  0            999 V2000
    2.3599    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454    1.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558   -0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -1.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269   -0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124   -0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124   -1.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -1.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -1.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454   -0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454   -1.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -0.4625    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.0744   -0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -0.4625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -1.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    0.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    1.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269    2.0125    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  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
 16 17  2  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
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  5 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
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 29  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  2  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  CHG  1  25  -1
M  END
>  <CdId>
1409

>  <Mol Weight>
456.4684

>  <Formula>
C23H26N3O7

>  <LogS>
-0.94

$$$$
-1.57
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    1.7975   -2.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -1.7982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -0.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975   -0.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -0.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685    0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685    1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604    0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141    0.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536   -0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -0.5561    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
  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <CdId>
1234

>  <Mol Weight>
223.2252

>  <Formula>
C11H13NO4

>  <LogS>
-1.57

$$$$
-3.82
  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  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <CdId>
1574

>  <Mol Weight>
98.1861

>  <Formula>
C7H14

>  <LogS>
-3.82

$$$$
-2.67
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
   -0.3298   -1.9673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3847   -1.5548    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0992   -1.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    1.7452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    0.9202    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.5077    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0442    1.7452    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
  7  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
 11 13  2  0  0  0  0
M  CHG  4   1  -1   2   1  11   1  12  -1
M  END
>  <CdId>
891

>  <Mol Weight>
186.0974

>  <Formula>
C6H3FN2O4

>  <LogS>
-2.67

$$$$
-4.7
  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 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -0.2679    0.0000 C   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  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
M  END
>  <CdId>
339

>  <Mol Weight>
114.2285

>  <Formula>
C8H18

>  <LogS>
-4.7

$$$$
-3.31
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
    0.2977   -1.3406    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
    1.0122   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -0.5156    0.0000 I   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
    0.2977    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    1.9594    0.0000 I   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   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -1.3406    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8457   -0.1031    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  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  1  11  -1
M  END
>  <CdId>
357

>  <Mol Weight>
388.9059

>  <Formula>
C7H3I2O3

>  <LogS>
-3.31

$$$$
-1.83
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
   -1.5566   -0.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    0.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    0.7142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -0.2598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257   -0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321    0.5895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    1.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -0.8458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -0.3210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   -1.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754   -1.4823    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
  4  2  1  4  0  0  0
  4  5  2  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
  5  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  2  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <CdId>
352

>  <Mol Weight>
236.272

>  <Formula>
C5H8N4O3S2

>  <LogS>
-1.83

$$$$
-2.6
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
   -0.8839   -0.7145    0.0000 Cl  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 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  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>
915

>  <Mol Weight>
202.294

>  <Formula>
C2HCl5

>  <LogS>
-2.6

$$$$
-0.42
  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  3  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 C   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
   -1.0122   -0.9281    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
    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  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  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>
732

>  <Mol Weight>
166.2401

>  <Formula>
C10H16NO

>  <LogS>
-0.42

$$$$
-0.42
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
   -0.7425   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    0.0000    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  3  0  0  0  0
M  END
>  <CdId>
1583

>  <Mol Weight>
67.0892

>  <Formula>
C4H5N

>  <LogS>
-0.42

$$$$
-2.33
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    1.0392   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -1.8375    0.0000 N   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
    1.0392   -0.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -0.6000    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
    0.3248    0.6375    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    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    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  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
M  END
>  <CdId>
1121

>  <Mol Weight>
151.1659

>  <Formula>
C7H9N3O

>  <LogS>
-2.33

$$$$
-0.89
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    1.6076    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.2062    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
   -0.5359   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.6188    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
  5  8  1  0  0  0  0
M  END
>  <CdId>
132

>  <Mol Weight>
116.2013

>  <Formula>
C7H16O

>  <LogS>
-0.89

$$$$
-1.78
  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 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
   -0.7794   -1.4250    0.0000 O   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  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  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>
91

>  <Mol Weight>
152.1473

>  <Formula>
C8H8O3

>  <LogS>
-1.78

$$$$
-2.06
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
    0.1090   -2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -1.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -0.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -0.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101   -1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110    0.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965    1.2679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820    1.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820    2.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325    1.2679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469    0.0304    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
  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>
793

>  <Mol Weight>
208.2139

>  <Formula>
C10H12N2O3

>  <LogS>
-2.06

$$$$
-1
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
   -0.8315   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    0.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599    0.9302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    1.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717   -1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   -0.1500    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <CdId>
1440

>  <Mol Weight>
130.1882

>  <Formula>
C6H14N2O

>  <LogS>
-1.0

$$$$
-0.49
  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 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
   -1.7862   -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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <CdId>
1595

>  <Mol Weight>
88.1051

>  <Formula>
C4H8O2

>  <LogS>
-0.49

$$$$
-2.36
  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  2  0  0  0  0
M  END
>  <CdId>
1011

>  <Mol Weight>
128.212

>  <Formula>
C8H16O

>  <LogS>
-2.36

$$$$
0.57
  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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
>  <CdId>
877

>  <Mol Weight>
56.0633

>  <Formula>
C3H4O

>  <LogS>
0.57

$$$$
-3.14
  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 S   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>
1394

>  <Mol Weight>
235.302

>  <Formula>
C12H13NO2S

>  <LogS>
-3.14

$$$$
-3.8
  Marvin  04201017302D          

 24 25  0  0  0  0            999 V2000
   -0.0595   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -1.2031    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2030   -0.7906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155   -1.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -0.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174   -0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -1.0926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    0.3363    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    0.0344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    0.4469    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    1.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819   -0.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    1.6844    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  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
  4 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  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
 19 24  4  0  0  0  0
M  CHG  1   8  -1
M  END
>  <CdId>
1224

>  <Mol Weight>
378.367

>  <Formula>
C14H11F3NO4S2

>  <LogS>
-3.8

$$$$
1.12
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.4289    0.0000    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    0.0000    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 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
M  END
>  <CdId>
777

>  <Mol Weight>
92.0938

>  <Formula>
C3H8O3

>  <LogS>
1.12

$$$$
-3.52
  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 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>
1113

>  <Mol Weight>
126.583

>  <Formula>
C7H7Cl

>  <LogS>
-3.52

$$$$
-4.12
  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  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
 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>
988

>  <Mol Weight>
288.4244

>  <Formula>
C19H28O2

>  <LogS>
-4.12

$$$$
-3.79
  Marvin  04201017302D          

 23 24  0  0  0  0            999 V2000
   -1.1804   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -2.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -2.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -3.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -2.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -2.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -0.7891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -0.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    2.9234    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949    0.4484    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9630    2.0984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    2.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755    1.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    2.5109    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
 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
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  CHG  1  19  -1
M  END
>  <CdId>
1179

>  <Mol Weight>
353.801

>  <Formula>
C15H14ClN2O4S

>  <LogS>
-3.79

$$$$
-5.16
  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 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1924    0.0000 O   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  2  0  0  0  0
 17 20  2  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>
755

>  <Mol Weight>
346.36

>  <Formula>
C12H18N4O6S

>  <LogS>
-5.16

$$$$
-1.61
  Marvin  04201017302D          

 19 20  0  0  0  0            999 V2000
    2.5763   -2.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694   -2.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173   -2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723   -1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388   -0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838    0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    0.6848    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6008    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    2.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    1.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938    1.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313    1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -2.3656    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  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
  8 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
  6 18  4  0  0  0  0
 18 19  4  0  0  0  0
  3 19  4  0  0  0  0
M  CHG  1   9   1
M  END
>  <CdId>
736

>  <Mol Weight>
266.3129

>  <Formula>
C14H20NO4

>  <LogS>
-1.61

$$$$
-0.85
  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  2  0  0  0  0
M  END
>  <CdId>
1482

>  <Mol Weight>
72.1057

>  <Formula>
C4H8O

>  <LogS>
-0.85

$$$$
-4.43
  Marvin  04201017302D          

 20 21  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   -0.2062    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
   -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
   -0.3572    3.5063    0.0000 O   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
    0.3572   -3.5063    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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  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
  3 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>
220

>  <Mol Weight>
270.3661

>  <Formula>
C18H22O2

>  <LogS>
-4.43

$$$$
-2.32
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    1.2341   -2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -0.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -0.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    0.6750    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  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>
373

>  <Mol Weight>
150.1745

>  <Formula>
C9H10O2

>  <LogS>
-2.32

$$$$
-0.92
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
    1.0717   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0717   -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  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  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  2   1   1  11  -1
M  END
>  <CdId>
1439

>  <Mol Weight>
165.1891

>  <Formula>
C9H11NO2

>  <LogS>
-0.92

$$$$
-4.92
  Marvin  04201017302D          

 24 26  0  0  0  0            999 V2000
    0.2084   -0.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -0.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -2.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518   -1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084    2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061   -0.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    1.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6495    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6495   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350   -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
  8  9  1  0  0  0  0
  4  9  1  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
 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
 19 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
 19 24  1  0  0  0  0
M  END
>  <CdId>
1479

>  <Mol Weight>
330.418

>  <Formula>
C20H26O4

>  <LogS>
-4.92

$$$$
-2.98
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
   -1.5480    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -0.6187    0.0000 C   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
   -0.8335   -1.4437    0.0000 O   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
   -0.1191    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    1.0313    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -1.4438    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
    1.3099   -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
  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
  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  END
>  <CdId>
1053

>  <Mol Weight>
239.3123

>  <Formula>
C16H17NO

>  <LogS>
-2.98

$$$$
-0.06
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
   -1.7788   -0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -0.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -0.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -1.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    0.1036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472    1.4385    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
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <CdId>
520

>  <Mol Weight>
128.1292

>  <Formula>
C5H8N2O2

>  <LogS>
-0.06

$$$$
-1.99
  Marvin  04201017302D          

 20 21  0  0  0  0            999 V2000
    0.8099   -0.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    0.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585    1.5736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    1.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    2.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704    1.5736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    0.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -0.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -0.9627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -2.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308   -1.7696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350   -1.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576   -1.1517    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
  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
  9 10  2  0  0  0  0
  2 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
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <CdId>
837

>  <Mol Weight>
286.1552

>  <Formula>
C8H6N4O8

>  <LogS>
-1.99

$$$$
-0.01
  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  2  0  0  0  0
M  END
>  <CdId>
1

>  <Mol Weight>
72.1057

>  <Formula>
C4H8O

>  <LogS>
-0.01

$$$$
-3.36
  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 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>
495

>  <Mol Weight>
179.2173

>  <Formula>
C13H9N

>  <LogS>
-3.36

$$$$
-8.23
  Marvin  04201017302D          

 20 24  0  0  0  0            999 V2000
   -2.6470   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    0.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -1.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207   -1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338   -0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288    0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796    1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0496    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    0.4030    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
  7 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
 19 20  4  0  0  0  0
 11 20  4  0  0  0  0
 15 20  4  0  0  0  0
M  END
>  <CdId>
682

>  <Mol Weight>
252.3093

>  <Formula>
C20H12

>  <LogS>
-8.23

$$$$
-0.98
  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <CdId>
1448

>  <Mol Weight>
50.488

>  <Formula>
CH3Cl

>  <LogS>
-0.98

$$$$
1.14
  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 N   0  3  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  CHG  1   3   1
M  END
>  <CdId>
1122

>  <Mol Weight>
74.1448

>  <Formula>
C4H12N

>  <LogS>
1.14

$$$$
-1.29
  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 Cl  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>
738

>  <Mol Weight>
98.959

>  <Formula>
C2H4Cl2

>  <LogS>
-1.29

$$$$
-1.85
  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 O   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 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  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>
784

>  <Mol Weight>
136.1479

>  <Formula>
C8H8O2

>  <LogS>
-1.85

$$$$
-2.54
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
   -0.0794   -1.8792    0.0000 F   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 Cl  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>
1292

>  <Mol Weight>
144.574

>  <Formula>
C7H6ClF

>  <LogS>
-2.54

$$$$
-3.35
  Marvin  04201017302D          

 19 20  0  0  0  0            999 V2000
    1.6016    1.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016    1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    0.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -0.0985    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -0.9235    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121   -0.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246   -0.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   -0.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -0.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228    0.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679    1.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219    0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074   -0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228   -0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -1.5505    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
  4  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  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
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <CdId>
368

>  <Mol Weight>
299.283

>  <Formula>
C12H14NO4PS

>  <LogS>
-3.35

$$$$
-4.24
  Marvin  04201017302D          

 19 19  0  0  0  0            999 V2000
    1.2033   -3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -2.6704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   -1.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -1.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671    0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421    1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690    1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908    1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    1.4546    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  1  0  0  0  0
 12 14  1  0  0  0  0
 12 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>
1434

>  <Mol Weight>
263.3752

>  <Formula>
C16H25NO2

>  <LogS>
-4.24

$$$$
-6.02
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
    1.0003   -2.1175    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
    1.7147   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -0.0550    0.0000 C   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
    1.0003    1.1825    0.0000 Cl  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
    0.2858   -0.8800    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -0.8800    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  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>
499

>  <Mol Weight>
257.543

>  <Formula>
C12H7Cl3

>  <LogS>
-6.02

$$$$
-0.72
  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 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
M  END
>  <CdId>
1562

>  <Mol Weight>
102.1748

>  <Formula>
C6H14O

>  <LogS>
-0.72

$$$$
-2.98
  Marvin  04201017302D          

 22 24  0  0  0  0            999 V2000
    1.7537   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -0.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    1.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1826    0.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    0.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -0.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -0.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -1.3500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5331   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -1.3500    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
  6  8  2  0  0  0  0
  5  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
  3 16  4  0  0  0  0
 11 16  4  0  0  0  0
 14 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
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
M  CHG  2   7  -1  20   1
M  END
>  <CdId>
762

>  <Mol Weight>
304.3244

>  <Formula>
C14H18N5O3

>  <LogS>
-2.98

$$$$
-2.75
  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 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
  8  9  1  0  0  0  0
M  CHG  1   9   1
M  END
>  <CdId>
1171

>  <Mol Weight>
130.2511

>  <Formula>
C8H20N

>  <LogS>
-2.75

$$$$
-1.04
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.8900   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -1.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    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
  2  4  1  0  0  0  0
  4  5  1  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  END
>  <CdId>
246

>  <Mol Weight>
152.1904

>  <Formula>
C9H12O2

>  <LogS>
-1.04

$$$$
-5.74
  Marvin  04201017302D          

 18 18  0  0  0  0            999 V2000
    2.0453   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -0.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953   -1.4941    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172   -2.2085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -1.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192   -1.0816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337    0.1559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337    3.4559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481    2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481    1.3934    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  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  END
>  <CdId>
1205

>  <Mol Weight>
342.865

>  <Formula>
C11H16ClO2PS3

>  <LogS>
-5.74

$$$$
-1.48
  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  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>
1052

>  <Mol Weight>
113.0947

>  <Formula>
C4H5N2O2

>  <LogS>
-1.48

$$$$
-3.57
  Marvin  04201017302D          

 20 21  0  0  0  0            999 V2000
    2.5721   -1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -1.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -3.0525    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 O   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
    1.1432   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.1650    0.0000 O   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
    0.4287    1.0725    0.0000 C   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
   -0.2858    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    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  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
  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
 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
M  END
>  <CdId>
338

>  <Mol Weight>
271.3541

>  <Formula>
C17H21NO2

>  <LogS>
-3.57

$$$$
-2.64
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    0.4225   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -0.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    0.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    1.5704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134    1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010    1.5704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010    0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155    0.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -0.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750   -0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0840   -1.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044   -1.0919    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
  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>
294

>  <Mol Weight>
218.2518

>  <Formula>
C12H14N2O2

>  <LogS>
-2.64

$$$$
-2.24
  Marvin  04201017302D          

 19 20  0  0  0  0            999 V2000
   -1.7298   -1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    0.9553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    0.5428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    1.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -0.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426   -1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715   -1.1072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    0.9553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587    0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442   -0.2822    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  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  4  0  0  0  0
  9 15  4  0  0  0  0
  4 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
  2 19  4  0  0  0  0
M  END
>  <CdId>
1323

>  <Mol Weight>
278.33

>  <Formula>
C12H14N4O2S

>  <LogS>
-2.24

$$$$
-2.39
  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 S   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>
1231

>  <Mol Weight>
124.203

>  <Formula>
C7H8S

>  <LogS>
-2.39

$$$$
-1.11
  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 O   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>
1103

>  <Mol Weight>
162.1487

>  <Formula>
C7H6N4O

>  <LogS>
-1.11

$$$$
0.27
  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 N   0  3  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  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  CHG  2   3   1   5  -1
M  END
>  <CdId>
442

>  <Mol Weight>
89.0932

>  <Formula>
C3H7NO2

>  <LogS>
0.27

$$$$
-0.47
  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 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
M  END
>  <CdId>
276

>  <Mol Weight>
88.1482

>  <Formula>
C5H12O

>  <LogS>
-0.47

$$$$
-5.35
  Marvin  04201017302D          

 28 31  0  0  0  0            999 V2000
    3.0682   -0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6403    0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6465    1.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175    0.2524    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
  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  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
  5 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <CdId>
1161

>  <Mol Weight>
384.5085

>  <Formula>
C24H32O4

>  <LogS>
-5.35

$$$$
-3.81
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    3.5212   -0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -0.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778    0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3207    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358   -0.5385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6633   -0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.1289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1457    0.9539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707    0.1289    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
  7 11  4  0  0  0  0
 11 12  4  0  0  0  0
  4 12  4  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <CdId>
746

>  <Mol Weight>
258.317

>  <Formula>
C9H10N2O3S2

>  <LogS>
-3.81

$$$$
-1.33
  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 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 N   0  3  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  3   1  -1  10   1  11  -1
M  END
>  <CdId>
1369

>  <Mol Weight>
166.111

>  <Formula>
C7H4NO4

>  <LogS>
-1.33

$$$$
-1.76
  Marvin  04201017302D          

 17 17  0  0  0  0            999 V2000
   -2.1014   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6724   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    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  1  0  0  0  0
  3  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  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  1  0  0  0  0
M  CHG  1   3   1
M  END
>  <CdId>
322

>  <Mol Weight>
235.3452

>  <Formula>
C14H23N2O

>  <LogS>
-1.76

$$$$
-3.03
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.1022    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302   -0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742    0.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732    0.3220    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
  5  8  1  0  0  0  0
M  END
>  <CdId>
259

>  <Mol Weight>
110.1968

>  <Formula>
C8H14

>  <LogS>
-3.03

$$$$
-9.74
  Marvin  04201017302D          

 12 12  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
    1.4289   -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    0.8250    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
    0.0000    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
   -1.4289    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   -0.8250    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
  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>
193

>  <Mol Weight>
551.488

>  <Formula>
C6Br6

>  <LogS>
-9.74

$$$$
-3.61
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
   -0.4366   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    1.0313    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
  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
 16 17  1  0  0  0  0
 15 18  4  0  0  0  0
 10 18  4  0  0  0  0
M  END
>  <CdId>
1194

>  <Mol Weight>
244.289

>  <Formula>
C14H16N2O2

>  <LogS>
-3.61

$$$$
-1.22
  Marvin  04201017302D          

 17 17  0  0  0  0            999 V2000
    1.5893   -1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -2.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -2.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -1.8199    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4623   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    2.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811    1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811    2.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    0.6551    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  1  0  0  0  0
  7  8  1  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
 15 16  1  0  0  0  0
 14 17  4  0  0  0  0
  9 17  4  0  0  0  0
M  CHG  1   5   1
M  END
>  <CdId>
50

>  <Mol Weight>
240.3187

>  <Formula>
C13H22NO3

>  <LogS>
-1.22

$$$$
-2.62
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
   -0.8839   -0.7145    0.0000 F   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 F   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 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.0000    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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <CdId>
1237

>  <Mol Weight>
120.0214

>  <Formula>
C2HF5

>  <LogS>
-2.62

$$$$
-3.19
  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 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>
141

>  <Mol Weight>
171.034

>  <Formula>
C7H7Br

>  <LogS>
-3.19

$$$$
-1.73
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    1.1164   -2.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    1.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -0.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    1.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -0.1805    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  1  0  0  0  0
  9 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
  9 16  1  0  0  0  0
M  END
>  <CdId>
350

>  <Mol Weight>
218.2054

>  <Formula>
C12H10O4

>  <LogS>
-1.73

$$$$
-0.38
  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 O   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>
1240

>  <Mol Weight>
102.1748

>  <Formula>
C6H14O

>  <LogS>
-0.38

$$$$
-0.3
  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 C   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 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6703   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    0.4465    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0828   -0.9824    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
  6  8  2  0  0  0  0
M  CHG  2   5   1   7  -1
M  END
>  <CdId>
1207

>  <Mol Weight>
117.1463

>  <Formula>
C5H11NO2

>  <LogS>
-0.3

$$$$
-3.21
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.5469    0.0000 Cl  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>
74

>  <Mol Weight>
191.453

>  <Formula>
C6H4BrCl

>  <LogS>
-3.21

$$$$
-2.96
  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 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
M  END
>  <CdId>
332

>  <Mol Weight>
184.0187

>  <Formula>
C4H9I

>  <LogS>
-2.96

$$$$
-5.96
  Marvin  04201017302D          

 16 19  0  0  0  0            999 V2000
    1.7862    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
    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
   -1.0717    1.0313    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
   -1.7862   -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
   -0.3572   -1.0312    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   -1.0312    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
    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  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  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
  1 14  1  0  0  0  0
 13 15  4  0  0  0  0
  3 15  4  0  0  0  0
 15 16  4  0  0  0  0
  6 16  4  0  0  0  0
 10 16  4  0  0  0  0
M  END
>  <CdId>
464

>  <Mol Weight>
208.2982

>  <Formula>
C16H16

>  <LogS>
-5.96

$$$$
-2.53
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.6495   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -1.4625    0.0000 O   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
    0.6495   -0.2250    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
    1.3640    1.0125    0.0000 Cl  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
   -0.0650    1.8375    0.0000 Cl  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
   -0.7794   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -0.6375    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
  5  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
  3 10  4  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <CdId>
1106

>  <Mol Weight>
193.027

>  <Formula>
C7H6Cl2O2

>  <LogS>
-2.53

$$$$
-7.32
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
    0.0000   -2.7176    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
    0.7145   -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
    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
   -1.4289   -0.2426    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
    0.0000    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
    1.4289    0.5824    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
  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  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>
102

>  <Mol Weight>
326.433

>  <Formula>
C12H5Cl5

>  <LogS>
-7.32

$$$$
-2.35
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
    2.0094   -2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -1.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -1.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    1.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484   -0.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629    0.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918    0.5930    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  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  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
M  END
>  <CdId>
897

>  <Mol Weight>
222.2372

>  <Formula>
C12H14O4

>  <LogS>
-2.35

$$$$
-0.8
  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 N   0  3  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   4   1   5  -1
M  END
>  <CdId>
13

>  <Mol Weight>
89.0932

>  <Formula>
C3H7NO2

>  <LogS>
-0.8

$$$$
-4.06
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    1.1432   -2.3100    0.0000 C   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>
1360

>  <Mol Weight>
134.2182

>  <Formula>
C10H14

>  <LogS>
-4.06

$$$$
-10.26
  Marvin  04201017302D          

 21 22  0  0  0  0            999 V2000
    1.4970   -2.0821    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -0.4321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -2.0821    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -2.9071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    0.3929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    1.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    2.0429    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    2.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    2.8679    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    1.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    2.0429    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    0.3929    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  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
  4 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>
1613

>  <Mol Weight>
464.213

>  <Formula>
C12HCl9

>  <LogS>
-10.26

$$$$
-0.71
  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 O   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>
1156

>  <Mol Weight>
138.1638

>  <Formula>
C8H10O2

>  <LogS>
-0.71

$$$$
-1.21
  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 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
   -0.7145   -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>
292

>  <Mol Weight>
107.1531

>  <Formula>
C7H9N

>  <LogS>
-1.21

$$$$
-3.75
  Marvin  04201017302D          

 24 27  0  0  0  0            999 V2000
    0.8476    1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371   -1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805   -1.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371   -0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -0.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759    0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    0.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    2.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529    1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    2.5922    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
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <CdId>
828

>  <Mol Weight>
330.4611

>  <Formula>
C21H30O3

>  <LogS>
-3.75

$$$$
-2.43
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
   -0.4132   -3.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -1.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -1.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132    0.2771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    0.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    0.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132    1.1021    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.3013    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    1.1790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070    1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    2.3350    0.0000 S   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
M  CHG  1  11  -1
M  END
>  <CdId>
941

>  <Mol Weight>
254.309

>  <Formula>
C9H8N3O2S2

>  <LogS>
-2.43

$$$$
0.09
  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 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
M  END
>  <CdId>
1297

>  <Mol Weight>
72.1057

>  <Formula>
C4H8O

>  <LogS>
0.09

$$$$
-1.2
  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 F   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
  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>
984

>  <Mol Weight>
100.495

>  <Formula>
C2H3ClF2

>  <LogS>
-1.2

$$$$
-0.24
  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 O   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>
358

>  <Mol Weight>
88.1482

>  <Formula>
C5H12O

>  <LogS>
-0.24

$$$$
-1.52
  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 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>
727

>  <Mol Weight>
127.1213

>  <Formula>
C5H7N2O2

>  <LogS>
-1.52

$$$$
-1.4
  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 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  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>
1435

>  <Mol Weight>
169.608

>  <Formula>
C8H8ClNO

>  <LogS>
-1.4

$$$$
-4.63
  Marvin  04201017302D          

 12 14  0  0  0  0            999 V2000
    1.3374    0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -0.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -1.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205   -1.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305   -0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    0.0557    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
  1 11  1  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>
800

>  <Mol Weight>
154.2078

>  <Formula>
C12H10

>  <LogS>
-4.63

$$$$
-5.54
  Marvin  04201017302D          

 19 18  0  0  0  0            999 V2000
    3.4935   -0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139   -0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   -0.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107   -0.5823    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -1.3618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    0.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312   -0.8523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720   -0.5823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -0.0422    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -0.6658    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    0.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193    0.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634    1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    1.8481    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  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
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <CdId>
1175

>  <Mol Weight>
384.476

>  <Formula>
C9H22O4P2S4

>  <LogS>
-5.54

$$$$
-7.18
  Marvin  04201017302D          

 16 18  0  0  0  0            999 V2000
    2.8579   -0.7219    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    0.0000    0.9281    0.0000 O   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
   -1.4289    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.7219    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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
    0.0000   -0.7219    0.0000 O   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 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  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
 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>
787

>  <Mol Weight>
253.081

>  <Formula>
C12H6Cl2O2

>  <LogS>
-7.18

$$$$
-1.11
  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 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
M  END
>  <CdId>
1163

>  <Mol Weight>
102.1748

>  <Formula>
C6H14O

>  <LogS>
-1.11

$$$$
-6.74
  Marvin  04201017302D          

 18 21  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
   -0.7145   -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   -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
    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
    1.4289    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
    0.0000    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
  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
  7 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
  4 18  4  0  0  0  0
 13 18  4  0  0  0  0
M  END
>  <CdId>
804

>  <Mol Weight>
228.2879

>  <Formula>
C18H12

>  <LogS>
-6.74

$$$$
-6.29
  Marvin  04201017302D          

 26 28  0  0  0  0            999 V2000
   -3.9297   -1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416   -1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -1.7729    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -3.2018    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271    0.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -0.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604   -0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    2.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    2.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604    1.1955    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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2  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  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
 20 25  4  0  0  0  0
 18 26  4  0  0  0  0
 14 26  4  0  0  0  0
M  END
>  <CdId>
1376

>  <Mol Weight>
391.288

>  <Formula>
C21H20Cl2O3

>  <LogS>
-6.29

$$$$
-5.64
  Marvin  04201017302D          

 16 18  0  0  0  0            999 V2000
    1.6661   -0.9905    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    0.7785    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    1.4205    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586    0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552   -1.4384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567   -0.2761    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    0.3232    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  2  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
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
M  END
>  <CdId>
309

>  <Mol Weight>
338.873

>  <Formula>
C10H6Cl6

>  <LogS>
-5.64

$$$$
-2.82
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    0.0720   -2.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -1.7585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -1.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116   -0.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -0.4236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241    0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379    1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    2.7149    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    1.4887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350    0.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830   -1.0910    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  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
  6 15  4  0  0  0  0
  2 15  4  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <CdId>
1269

>  <Mol Weight>
262.069

>  <Formula>
C9H7Cl2N2O3

>  <LogS>
-2.82

$$$$
-1.62
  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 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>
1592

>  <Mol Weight>
112.986

>  <Formula>
C3H6Cl2

>  <LogS>
-1.62

$$$$
-0.8
  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 O   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  2  0  0  0  0
M  END
>  <CdId>
1402

>  <Mol Weight>
100.1158

>  <Formula>
C5H8O2

>  <LogS>
-0.8

$$$$
-2.09
  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 C   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  1  0  0  0  0
M  END
>  <CdId>
1279

>  <Mol Weight>
130.2279

>  <Formula>
C8H18O

>  <LogS>
-2.09

$$$$
-0.4
  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  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>
1615

>  <Mol Weight>
108.1378

>  <Formula>
C7H8O

>  <LogS>
-0.4

$$$$
-5.4
  Marvin  04201017302D          

 20 23  0  0  0  0            999 V2000
    3.2151   -1.0312    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 N   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   -1.0313    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
    1.7862   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4437    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    1.4437    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
   -2.5006    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0312    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 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
  6 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
 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
M  END
>  <CdId>
1233

>  <Mol Weight>
256.3013

>  <Formula>
C18H12N2

>  <LogS>
-5.4

$$$$
-2
  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 F   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>
6

>  <Mol Weight>
114.0928

>  <Formula>
C6H4F2

>  <LogS>
-2.0

$$$$
-2.6
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
   -0.6515    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877    1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -0.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -0.1256    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -1.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086   -0.5381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -1.0231    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.7718    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  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
M  END
>  <CdId>
432

>  <Mol Weight>
197.019

>  <Formula>
C5H6Cl2N2O2

>  <LogS>
-2.6

$$$$
-1.08
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.0541    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -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
   -0.0893   -0.3609    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
   -1.2163   -0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183    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
  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>
651

>  <Mol Weight>
116.2013

>  <Formula>
C7H16O

>  <LogS>
-1.08

$$$$
-1.42
  Marvin  04201017302D          

 38 42  0  0  0  0            999 V2000
    1.6170    2.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    2.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    2.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265    1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -1.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6699    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -1.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988    0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6699    0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554    1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116    2.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6170    0.1377    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.3314   -0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    0.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -1.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0459   -2.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -2.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334   -3.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 28 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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 27 37  1  0  0  0  0
  4 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  CHG  1  27  -1
M  END
>  <CdId>
679

>  <Mol Weight>
526.5583

>  <Formula>
C27H32N3O8

>  <LogS>
-1.42

$$$$
-1.91
  Marvin  04201017302D          

 21 23  0  0  0  0            999 V2000
    0.5673   -3.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899   -2.5098    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4776   -1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441   -2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -2.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556   -2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323   -1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -0.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    0.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    1.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    2.6353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    2.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255    2.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    2.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    1.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    1.3334    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  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  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
 14 15  1  0  0  0  0
 13 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
 16 21  4  0  0  0  0
M  CHG  1   2   1
M  END
>  <CdId>
479

>  <Mol Weight>
290.3774

>  <Formula>
C17H24NO3

>  <LogS>
-1.91

$$$$
-3.09
  Marvin  04201017302D          

 18 20  0  0  0  0            999 V2000
    1.5016    1.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524    1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    0.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814    0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -1.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -2.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -1.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    0.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467   -0.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566    0.5381    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
  8  9  2  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  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <CdId>
639

>  <Mol Weight>
246.3016

>  <Formula>
C15H18O3

>  <LogS>
-3.09

$$$$
-2.54
  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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <CdId>
188

>  <Mol Weight>
165.833

>  <Formula>
C2Cl4

>  <LogS>
-2.54

$$$$
-3.1
  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 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
  1  6  1  0  0  0  0
M  END
>  <CdId>
1605

>  <Mol Weight>
84.1595

>  <Formula>
C6H12

>  <LogS>
-3.1

$$$$
1.08
  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 N   0  3  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  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  2  0  0  0  0
M  CHG  2   3   1   6  -1
M  END
>  <CdId>
649

>  <Mol Weight>
103.1198

>  <Formula>
C4H9NO2

>  <LogS>
1.08

$$$$
1.54
  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 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  CHG  1   2   1
M  END
>  <CdId>
910

>  <Mol Weight>
32.065

>  <Formula>
CH6N

>  <LogS>
1.54

$$$$
-1.48
  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 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
M  END
>  <CdId>
550

>  <Mol Weight>
133.404

>  <Formula>
C2H3Cl3

>  <LogS>
-1.48

$$$$
-2.2
  Marvin  04201017302D          

 15 15  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 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  3  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    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  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
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  5   1  -1  10   1  11  -1  13   1  14  -1
M  END
>  <CdId>
1289

>  <Mol Weight>
211.1085

>  <Formula>
C7H3N2O6

>  <LogS>
-2.2

$$$$
-7.2
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
   -1.1908   -1.5125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -0.2750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.2750    0.0000 C   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
    0.2382    0.9625    0.0000 C   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
   -0.4763    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    3.0250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.9625    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
    0.2382   -1.5125    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
    1.6671   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -0.2750    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
  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  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  END
>  <CdId>
655

>  <Mol Weight>
320.041

>  <Formula>
C14H10Cl4

>  <LogS>
-7.2

$$$$
-1.24
  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 O   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>
570

>  <Mol Weight>
116.1583

>  <Formula>
C6H12O2

>  <LogS>
-1.24

$$$$
-4.64
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    1.0392   -2.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    1.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    1.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    0.8625    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  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>
634

>  <Mol Weight>
148.2447

>  <Formula>
C11H16

>  <LogS>
-4.64

$$$$
-0.55
  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 O   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  2  0  0  0  0
M  END
>  <CdId>
486

>  <Mol Weight>
102.1317

>  <Formula>
C5H10O2

>  <LogS>
-0.55

$$$$
-3.1
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.6671    0.0000    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
    0.2382    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
   -1.1908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    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  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <CdId>
1268

>  <Mol Weight>
84.1595

>  <Formula>
C6H12

>  <LogS>
-3.1

$$$$
-2.08
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    0.4581   -3.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -2.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -2.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -1.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -0.5462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595    0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -0.0009    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7083    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540    1.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396    1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949    2.1329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580    1.3409    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
  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  3  0  0  0  0
 12 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <CdId>
1507

>  <Mol Weight>
241.674

>  <Formula>
C10H12ClN3O2

>  <LogS>
-2.08

$$$$
-4.6
  Marvin  04201017302D          

 13 15  0  0  0  0            999 V2000
   -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
   -0.4714   -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
    0.3132   -0.9639    0.0000 O   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
    1.6186   -0.2103    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
    1.4692    1.2108    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
    0.3132    0.3709    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
  4 13  4  0  0  0  0
  8 13  4  0  0  0  0
M  END
>  <CdId>
525

>  <Mol Weight>
168.1913

>  <Formula>
C12H8O

>  <LogS>
-4.6

$$$$
-2.23
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
    0.8793   -1.2692    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
    1.5938   -0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    1.2058    0.0000 Cl  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
    0.1649    0.7933    0.0000 C   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
   -0.5496   -0.4442    0.0000 O   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
   -1.9785   -0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -1.2692    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6930   -0.0317    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
 11 13  2  0  0  0  0
M  CHG  1  12  -1
M  END
>  <CdId>
1547

>  <Mol Weight>
199.611

>  <Formula>
C9H8ClO3

>  <LogS>
-2.23

$$$$
-0.29
  Marvin  04201017302D          

  8  7  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   -0.2063    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    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 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  2  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
M  END
>  <CdId>
23

>  <Mol Weight>
118.088

>  <Formula>
C4H6O4

>  <LogS>
-0.29

$$$$
-2.43
  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 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  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  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>
861

>  <Mol Weight>
144.195

>  <Formula>
C5H8N2OS

>  <LogS>
-2.43

$$$$
-3.94
  Marvin  04201017302D          

 19 21  0  0  0  0            999 V2000
   -0.7521    1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521    0.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955    0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -0.9987    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -0.5862    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5348    0.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    0.2388    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
  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
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  4  0  0  0  0
 18 19  4  0  0  0  0
  2 19  1  0  0  0  0
 10 19  4  0  0  0  0
M  CHG  1  16  -1
M  END
>  <CdId>
490

>  <Mol Weight>
270.326

>  <Formula>
C15H12NO2S

>  <LogS>
-3.94

$$$$
-4.97
  Marvin  04201017302D          

 13 15  0  0  0  0            999 V2000
   -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
   -0.4714   -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
    0.3132   -0.9639    0.0000 N   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
    1.6186   -0.2103    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
    1.4692    1.2108    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
    0.3132    0.3709    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
  4 13  4  0  0  0  0
  8 13  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>
1444

>  <Mol Weight>
167.2066

>  <Formula>
C12H9N

>  <LogS>
-4.97

$$$$
-1.99
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
   -1.2248   -1.4143    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -1.4143    0.0000 N   0  0  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  END
>  <CdId>
406

>  <Mol Weight>
214.245

>  <Formula>
C7H10N4O2S

>  <LogS>
-1.99

$$$$
-1.99
  Marvin  04201017302D          

 11 10  0  0  0  0            999 V2000
    1.1625    1.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    0.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    0.0650    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  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <CdId>
1099

>  <Mol Weight>
154.2493

>  <Formula>
C10H18O

>  <LogS>
-1.99

$$$$
-2.81
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
    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
    1.4289   -2.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6346    0.0000 O   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    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
   -1.4289    1.8404    0.0000 Cl  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
   -1.4289    0.1904    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  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
M  END
>  <CdId>
1325

>  <Mol Weight>
221.037

>  <Formula>
C8H6Cl2O3

>  <LogS>
-2.81

$$$$
-1.06
  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 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>
695

>  <Mol Weight>
128.556

>  <Formula>
C6H5ClO

>  <LogS>
-1.06

$$$$
-0.85
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
   -0.1948   -2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -1.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -0.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -0.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    1.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948    1.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    1.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    0.4150    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  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <CdId>
1228

>  <Mol Weight>
211.2576

>  <Formula>
C11H17NO3

>  <LogS>
-0.85

$$$$
-1.3
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
    0.4168   -2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    1.2719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    2.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   -0.7906    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
  8 10  2  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>
1349

>  <Mol Weight>
165.1891

>  <Formula>
C9H11NO2

>  <LogS>
-1.3

$$$$
-2.68
  Marvin  04201017302D          

 12 11  0  0  0  0            999 V2000
   -1.8783   -0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981    0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    1.0041    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422   -0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    1.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521   -0.2738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    0.6617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024   -0.7415    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
  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  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <CdId>
607

>  <Mol Weight>
237.094

>  <Formula>
C7H13BrN2O2

>  <LogS>
-2.68

$$$$
-0.96
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    0.0000   -1.4289    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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   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
    0.0000    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <CdId>
155

>  <Mol Weight>
117.1066

>  <Formula>
C3H7N3O2

>  <LogS>
-0.96

$$$$
-2.21
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
   -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   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.4437    0.0000 N   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
    1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4437    0.0000 N   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
    1.0717    2.2687    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  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
  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  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>
414

>  <Mol Weight>
212.2902

>  <Formula>
C14H16N2

>  <LogS>
-2.21

$$$$
-0.92
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.7862    0.2063    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    0.2063    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 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
M  END
>  <CdId>
962

>  <Mol Weight>
127.012

>  <Formula>
C4H8Cl2

>  <LogS>
-0.92

$$$$
-8.73
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    0.1786   -2.8875    0.0000 Cl  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 Cl  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>
775

>  <Mol Weight>
291.988

>  <Formula>
C12H6Cl4

>  <LogS>
-8.73

$$$$
-2.06
  Marvin  04201017302D          

 11 10  0  0  0  0            999 V2000
   -2.0776   -0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879    0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603    0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384   -0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844    0.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085    0.1281    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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <CdId>
799

>  <Mol Weight>
152.2334

>  <Formula>
C10H16O

>  <LogS>
-2.06

$$$$
-3.03
  Marvin  04201017302D          

 17 17  0  0  0  0            999 V2000
   -1.6811   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -3.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -2.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -1.9897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -1.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -0.7522    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.4623    0.0728    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    0.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    0.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    2.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    2.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    3.3728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    2.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    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  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  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
M  CHG  1   7  -1
M  END
>  <CdId>
743

>  <Mol Weight>
275.732

>  <Formula>
C10H12ClN2O3S

>  <LogS>
-3.03

$$$$
-4.58
  Marvin  04201017302D          

 32 35  0  0  0  0            999 V2000
    4.4898   -1.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156   -2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -2.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -0.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -1.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -1.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461   -0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -1.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530    1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530    1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109    1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254    2.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109    1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -0.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -0.8974    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  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  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
 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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 11 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <CdId>
854

>  <Mol Weight>
444.5604

>  <Formula>
C26H36O6

>  <LogS>
-4.58

$$$$
-3.4
  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 O   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>
710

>  <Mol Weight>
280.3841

>  <Formula>
C19H22NO

>  <LogS>
-3.4

$$$$
-2.06
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
   -0.5846   -1.7625    0.0000 C   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
    0.8444   -1.7625    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
    0.8444   -0.1125    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
    0.1299    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.9500    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
   -0.5846   -0.1125    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
  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>
1390

>  <Mol Weight>
150.2176

>  <Formula>
C10H14O

>  <LogS>
-2.06

$$$$
-3.39
  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 C   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>
696

>  <Mol Weight>
269.34

>  <Formula>
C12H17N2O3S

>  <LogS>
-3.39

$$$$
-0.89
  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 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
M  END
>  <CdId>
1348

>  <Mol Weight>
102.1748

>  <Formula>
C6H14O

>  <LogS>
-0.89

$$$$
-4.23
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
    1.3162   -1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -0.7477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -0.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    2.1398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    2.1398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -3.2227    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  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  1  0  0  0  0
 12 14  4  0  0  0  0
  7 14  4  0  0  0  0
  2 15  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
>  <CdId>
832

>  <Mol Weight>
256.128

>  <Formula>
C12H11Cl2NO

>  <LogS>
-4.23

$$$$
-0.103
  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 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>
134

>  <Mol Weight>
93.1265

>  <Formula>
C6H7N

>  <LogS>
-0.103

$$$$
-4.12
  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 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
   -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  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
M  END
>  <CdId>
1073

>  <Mol Weight>
134.2182

>  <Formula>
C10H14

>  <LogS>
-4.12

$$$$
-1.45
  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 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  2  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
  4  9  1  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
325

>  <Mol Weight>
125.1452

>  <Formula>
C7H9O2

>  <LogS>
-1.45

$$$$
-1.56
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.8250   -0.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7325    0.0000 O   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  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
M  END
>  <CdId>
1383

>  <Mol Weight>
157.19

>  <Formula>
C6H7NO2S

>  <LogS>
-1.56

$$$$
-2.97
  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  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>
1104

>  <Mol Weight>
362.4599

>  <Formula>
C21H30O5

>  <LogS>
-2.97

$$$$
-5.05
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    0.5042    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167    0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -0.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -1.3496    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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <CdId>
280

>  <Mol Weight>
128.2551

>  <Formula>
C9H20

>  <LogS>
-5.05

$$$$
-4.42
  Marvin  04201017302D          

 29 33  0  0  0  0            999 V2000
    3.3241    2.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    2.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    2.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    0.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627   -0.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   -0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   -1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627   -2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662   -0.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807   -0.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    0.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241   -0.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7718   -1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1843   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1843   -0.5799    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  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
 11 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
 10 18  4  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  4  0  0  0  0
 22 23  4  0  0  0  0
 23 24  4  0  0  0  0
  3 24  4  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <CdId>
113

>  <Mol Weight>
394.4172

>  <Formula>
C23H22O6

>  <LogS>
-4.42

$$$$
1.13
  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 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
M  END
>  <CdId>
15

>  <Mol Weight>
74.1216

>  <Formula>
C4H10O

>  <LogS>
1.13

$$$$
-1.96
  Marvin  04201017302D          

 10 11  0  0  0  0            999 V2000
    2.0299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -0.6674    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
  4  9  4  0  0  0  0
  9 10  4  0  0  0  0
  2 10  4  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>
1463

>  <Mol Weight>
132.1625

>  <Formula>
C8H8N2

>  <LogS>
-1.96

$$$$
-4.67
  Marvin  04201017302D          

 13 12  0  0  0  0            999 V2000
    4.2868    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2221    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   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    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  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
M  END
>  <CdId>
212

>  <Mol Weight>
186.3342

>  <Formula>
C12H26O

>  <LogS>
-4.67

$$$$
-8.57
  Marvin  04201017302D          

 23 26  0  0  0  0            999 V2000
    5.1877   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009   -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
  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
 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
  9 22  4  0  0  0  0
 22 23  4  0  0  0  0
  6 23  4  0  0  0  0
M  END
>  <CdId>
1283

>  <Mol Weight>
298.4208

>  <Formula>
C23H22

>  <LogS>
-8.57

$$$$
-0.6
  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  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
  2  7  1  0  0  0  0
M  END
>  <CdId>
1510

>  <Mol Weight>
98.143

>  <Formula>
C6H10O

>  <LogS>
-0.6

$$$$
-2.07
  Marvin  04201017302D          

 15 17  0  0  0  0            999 V2000
    1.7813   -1.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112   -0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263    0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    0.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    1.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -0.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.4257    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
  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
  2 15  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
>  <CdId>
1169

>  <Mol Weight>
204.2252

>  <Formula>
C11H12N2O2

>  <LogS>
-2.07

$$$$
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 N   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 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
M  END
>  <CdId>
807

>  <Mol Weight>
73.0938

>  <Formula>
C3H7NO

>  <LogS>
1.14

$$$$
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 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  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <CdId>
770

>  <Mol Weight>
85.1045

>  <Formula>
C4H7NO

>  <LogS>
1.07

$$$$
-4.69
  Marvin  04201017302D          

 26 28  0  0  0  0            999 V2000
   -0.8114    2.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262    1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    1.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -1.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -2.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114   -2.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565   -1.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    1.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114    2.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3769    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
 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  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
 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
  1 26  1  0  0  0  0
M  END
>  <CdId>
1451

>  <Mol Weight>
360.401

>  <Formula>
C20H24O6

>  <LogS>
-4.69

$$$$
-3.28
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
    1.6195   -2.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -2.1175    0.0000 N   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
    1.6195   -0.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -0.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -0.0550    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
    0.9050    1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    1.5950    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
   -1.2384    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    1.1825    0.0000 C   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
   -1.2384   -0.0550    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  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
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
  6 15  4  0  0  0  0
 10 15  4  0  0  0  0
M  END
>  <CdId>
805

>  <Mol Weight>
201.2212

>  <Formula>
C12H11NO2

>  <LogS>
-3.28

$$$$
-4.07
  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 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>
665

>  <Mol Weight>
235.904

>  <Formula>
C6H4Br2

>  <LogS>
-4.07

$$$$
-2.51
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.8250   -0.9075    0.0000 Cl  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7325    0.0000 Cl  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>
274

>  <Mol Weight>
195.474

>  <Formula>
C7H5Cl3

>  <LogS>
-2.51

$$$$
-4.19
  Marvin  04201017302D          

 21 21  0  0  0  0            999 V2000
   -1.9393   -3.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -1.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    0.0786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    0.0786    0.0000 O   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 Cl  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
    0.9186    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    1.3161    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
    0.2041    2.5536    0.0000 C   0  0  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
   -0.5103    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
   -1.9393    1.3161    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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  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
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 12 19  4  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <CdId>
776

>  <Mol Weight>
311.847

>  <Formula>
C17H26ClNO2

>  <LogS>
-4.19

$$$$
-1.59
  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 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
   -0.7794   -1.4250    0.0000 O   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 N   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  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  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>
1290

>  <Mol Weight>
151.1626

>  <Formula>
C8H9NO2

>  <LogS>
-1.59

$$$$
-0.45
  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 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 N   0  3  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  CHG  1  10   1
M  END
>  <CdId>
903

>  <Mol Weight>
142.2187

>  <Formula>
C8H16NO

>  <LogS>
-0.45

$$$$
-0.41
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
    0.0000   -1.4143    0.0000 N   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>
254

>  <Mol Weight>
93.1265

>  <Formula>
C6H7N

>  <LogS>
-0.41

$$$$
-1.66
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.0000   -1.6500    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 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>
232

>  <Mol Weight>
127.572

>  <Formula>
C6H6ClN

>  <LogS>
-1.66

$$$$
-2.41
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
   -0.9831   -3.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -2.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -2.2043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -1.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -0.3398    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4310    0.2733    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821   -0.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    0.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    2.7257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    2.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -1.7918    0.0000 S   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
  2 17  4  0  0  0  0
M  CHG  1   6  -1
M  END
>  <CdId>
1058

>  <Mol Weight>
269.323

>  <Formula>
C9H9N4O2S2

>  <LogS>
-2.41

$$$$
0.59
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    2.6991    0.0917    0.0000 N   0  3  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 C   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 O   0  5  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  CHG  2   1   1   8  -1
M  END
>  <CdId>
880

>  <Mol Weight>
131.1729

>  <Formula>
C6H13NO2

>  <LogS>
0.59

$$$$
-4.9
  Marvin  04201017302D          

 31 34  0  0  0  0            999 V2000
    2.9253    0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    0.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163    0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    2.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272    2.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    2.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416    0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272    0.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    0.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    0.1370    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127   -0.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -1.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446   -1.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200   -2.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021   -1.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -2.0873    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  2  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  2  0  0  0  0
 13 14  1  0  0  0  0
  8 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
 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
  4 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 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>
530

>  <Mol Weight>
434.4977

>  <Formula>
C24H31FO6

>  <LogS>
-4.9

$$$$
-4.1
  Marvin  04201017302D          

 27 30  0  0  0  0            999 V2000
    0.3806    2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    1.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -1.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622   -2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300   -1.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   -0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -1.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0951   -0.2943    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5241    1.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    1.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951    1.3557    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  1  0  0  0  0
 10 12  2  0  0  0  0
  8 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  4 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  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>
238

>  <Mol Weight>
376.4617

>  <Formula>
C22H29FO4

>  <LogS>
-4.1

$$$$
-3.6
  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  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>
256

>  <Mol Weight>
128.1705

>  <Formula>
C10H8

>  <LogS>
-3.6

$$$$
-6.44
  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 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
M  END
>  <CdId>
203

>  <Mol Weight>
142.2817

>  <Formula>
C10H22

>  <LogS>
-6.44

$$$$
-2.19
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
   -2.7314   -0.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327   -0.4026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545    0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766    0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    0.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    0.3636    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6660    1.1796    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1899   -0.1498    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  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
  9 11  2  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
>  <CdId>
949

>  <Mol Weight>
156.0963

>  <Formula>
C5H4N2O4

>  <LogS>
-2.19

$$$$
-1.28
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.1633   -0.1013    0.0000 C   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 C   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 O   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 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
M  END
>  <CdId>
145

>  <Mol Weight>
116.1583

>  <Formula>
C6H12O2

>  <LogS>
-1.28

$$$$
-0.82
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    1.8712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -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   -0.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358    0.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    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>
1492

>  <Mol Weight>
102.1317

>  <Formula>
C5H10O2

>  <LogS>
-0.82

$$$$
-3.99
  Marvin  04201017302D          

 22 25  0  0  0  0            999 V2000
    2.4042   -1.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -1.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442   -0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    1.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848    1.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    1.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    1.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    1.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    1.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848   -0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848   -0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442   -0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -1.6504    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  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
 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <CdId>
130

>  <Mol Weight>
302.451

>  <Formula>
C20H30O2

>  <LogS>
-3.99

$$$$
-6.68
  Marvin  04201017302D          

 19 22  0  0  0  0            999 V2000
   -0.4888    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    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  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
 13 18  4  0  0  0  0
 18 19  4  0  0  0  0
  2 19  4  0  0  0  0
 10 19  4  0  0  0  0
M  END
>  <CdId>
1318

>  <Mol Weight>
242.3145

>  <Formula>
C19H14

>  <LogS>
-6.68

$$$$
-0.48
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.6430   -2.0213    0.0000 N   0  3  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 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 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  CHG  1   1   1
M  END
>  <CdId>
1437

>  <Mol Weight>
138.187

>  <Formula>
C8H12NO

>  <LogS>
-0.48

$$$$
-2.37
  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 C   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>
148

>  <Mol Weight>
179.2157

>  <Formula>
C10H13NO2

>  <LogS>
-2.37

$$$$
-0.7
  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 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>
685

>  <Mol Weight>
108.1378

>  <Formula>
C7H8O

>  <LogS>
-0.7

$$$$
-1.1
  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 O   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>
778

>  <Mol Weight>
102.1748

>  <Formula>
C6H14O

>  <LogS>
-1.1

$$$$
-4.4
  Marvin  04201017302D          

 20 20  0  0  0  0            999 V2000
    2.8936   -3.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647   -1.5881    0.0000 C   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
    0.7502   -0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -0.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    0.8869    0.0000 C   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
   -0.6787   -0.3506    0.0000 O   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
   -2.1077    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222    0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5366    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511    0.8869    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  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
 19 20  1  0  0  0  0
M  END
>  <CdId>
952

>  <Mol Weight>
278.3435

>  <Formula>
C16H22O4

>  <LogS>
-4.4

$$$$
-1.6
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    2.2228   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083   -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
    0.0794   -0.5042    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
   -1.0476   -0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    0.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    0.3208    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
  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
  8  9  1  0  0  0  0
M  END
>  <CdId>
1182

>  <Mol Weight>
130.2279

>  <Formula>
C8H18O

>  <LogS>
-1.6

$$$$
-4.11
  Marvin  04201017302D          

 13 12  0  0  0  0            999 V2000
   -2.8707    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -0.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904    0.2342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    1.0002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842   -0.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757    0.5404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    0.3362    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043    0.1321    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
M  END
>  <CdId>
47

>  <Mol Weight>
260.377

>  <Formula>
C7H17O2PS3

>  <LogS>
-4.11

$$$$
-1.37
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    0.2357    1.0207    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -0.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.4083    0.0000 N   0  3  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   5   1   6  -1
M  END
>  <CdId>
1210

>  <Mol Weight>
104.0681

>  <Formula>
CH4N4O2

>  <LogS>
-1.37

$$$$
-2.59
  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 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  1   1  -1
M  END
>  <CdId>
1264

>  <Mol Weight>
155.558

>  <Formula>
C7H4ClO2

>  <LogS>
-2.59

$$$$
1.24
  Marvin  04201017302D          

  4  4  0  0  0  0            999 V2000
   -0.9760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    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
  2  4  1  0  0  0  0
M  CHG  1   4   1
M  END
>  <CdId>
12

>  <Mol Weight>
58.1023

>  <Formula>
C3H8N

>  <LogS>
1.24

$$$$
-2.43
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
   -1.3857   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577    0.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432   -0.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722   -2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    2.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332    1.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002    0.5750    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
  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  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <CdId>
502

>  <Mol Weight>
267.301

>  <Formula>
C12H13NO4S

>  <LogS>
-2.43

$$$$
-2.29
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
   -0.2382   -2.3375    0.0000 O   0  5  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
    1.1908   -2.3375    0.0000 O   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
   -0.2382   -0.6875    0.0000 O   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
    0.4763    0.5500    0.0000 C   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
   -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
   -0.9526    1.3750    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
  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  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  CHG  1   1  -1
M  END
>  <CdId>
381

>  <Mol Weight>
185.584

>  <Formula>
C8H6ClO3

>  <LogS>
-2.29

$$$$
-0.72
  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  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  END
>  <CdId>
825

>  <Mol Weight>
100.1589

>  <Formula>
C6H12O

>  <LogS>
-0.72

$$$$
-0.17
  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 N   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  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
  1  5  4  0  0  0  0
M  END
>  <CdId>
1555

>  <Mol Weight>
66.0813

>  <Formula>
C4H4N

>  <LogS>
-0.17

$$$$
-1.5
  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 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
    0.5557    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 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
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
M  CHG  1   9   1
M  END
>  <CdId>
905

>  <Mol Weight>
128.2352

>  <Formula>
C8H18N

>  <LogS>
-1.5

$$$$
-2.43
  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 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
M  END
>  <CdId>
161

>  <Mol Weight>
137.018

>  <Formula>
C4H9Br

>  <LogS>
-2.43

$$$$
-1.83
  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    1.0656    0.0000 N   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>
1015

>  <Mol Weight>
165.103

>  <Formula>
C7H3NO4

>  <LogS>
-1.83

$$$$
-2.68
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
   -0.1099   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6046   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    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  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  CHG  1   1  -1
M  END
>  <CdId>
1411

>  <Mol Weight>
220.029

>  <Formula>
C8H5Cl2O3

>  <LogS>
-2.68

$$$$
-2.7
  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  0  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 C   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  END
>  <CdId>
252

>  <Mol Weight>
249.289

>  <Formula>
C11H11N3O2S

>  <LogS>
-2.7

$$$$
-2.13
  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 N   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 S   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 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.3208    0.0000 N   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  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
  2  9  1  0  0  0  0
M  END
>  <CdId>
1627

>  <Mol Weight>
162.276

>  <Formula>
C5H10N2S2

>  <LogS>
-2.13

$$$$
0.36
  Marvin  04201017302D          

 14 16  0  0  0  0            999 V2000
    1.0728   -1.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -0.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258    0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354    1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329    1.1454    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8004    0.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780   -0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396    0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -0.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -0.4919    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  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
  7 12  1  0  0  0  0
 11 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  CHG  1   9   1
M  END
>  <CdId>
131

>  <Mol Weight>
192.2575

>  <Formula>
C11H16N2O

>  <LogS>
0.36

$$$$
-0.24
  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 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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <CdId>
149

>  <Mol Weight>
88.1482

>  <Formula>
C5H12O

>  <LogS>
-0.24

$$$$
-2.8
  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 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  3   1  -1  10   1  11  -1
M  END
>  <CdId>
1031

>  <Mol Weight>
166.111

>  <Formula>
C7H4NO4

>  <LogS>
-2.8

$$$$
0.52
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
    1.1432    0.0000    0.0000 N   0  3  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  2   1   1   4  -1
M  END
>  <CdId>
1542

>  <Mol Weight>
75.0666

>  <Formula>
C2H5NO2

>  <LogS>
0.52

$$$$
-3.39
  Marvin  04201017302D          

 11 10  0  0  0  0            999 V2000
    3.3907    0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    0.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425    0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    0.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275    0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -0.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    0.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517    0.1388    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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <CdId>
1524

>  <Mol Weight>
158.238

>  <Formula>
C9H18O2

>  <LogS>
-3.39

$$$$
-3.04
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
    0.2382   -2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -1.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    0.9900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.2475    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  4  0  0  0  0
  4 15  4  0  0  0  0
M  END
>  <CdId>
712

>  <Mol Weight>
227.33

>  <Formula>
C9H17N5S

>  <LogS>
-3.04

$$$$
-1.84
  Marvin  04201017302D          

 25 29  0  0  0  0            999 V2000
    1.4947    1.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002    0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    1.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.6475    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0479    2.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918   -0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964   -0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221   -1.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -1.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378   -1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659   -0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   -0.6154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -0.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992   -0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239    0.7665    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
  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
  8 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
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 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
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  1   6  -1
M  END
>  <CdId>
1196

>  <Mol Weight>
345.3664

>  <Formula>
C19H21O6

>  <LogS>
-1.84

$$$$
-0.4
  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 N   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
   -0.1752    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>
1218

>  <Mol Weight>
100.0761

>  <Formula>
C3H4N2O2

>  <LogS>
-0.4

$$$$
-2.3
  Marvin  04201017302D          

 18 18  0  0  0  0            999 V2000
    1.7277    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902   -0.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -1.3107    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -2.0252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -1.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -2.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -0.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    1.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    1.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    2.4018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    2.8143    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
  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  4  0  0  0  0
 10 15  4  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <CdId>
494

>  <Mol Weight>
308.354

>  <Formula>
C11H17O4PS2

>  <LogS>
-2.3

$$$$
-6.96
  Marvin  04201017302D          

 15 17  0  0  0  0            999 V2000
    2.6674   -0.7700    0.0000 C   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>
190

>  <Mol Weight>
192.2558

>  <Formula>
C15H12

>  <LogS>
-6.96

$$$$
-5.19
  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  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
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <CdId>
707

>  <Mol Weight>
138.2499

>  <Formula>
C10H18

>  <LogS>
-5.19

$$$$
-2.91
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
   -0.8698   -3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -2.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697   -2.1048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697   -1.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -0.2402    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3178    0.3729    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309    0.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953   -0.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342    0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    1.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    2.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    2.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -1.6923    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
  2 17  4  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  1   6  -1
M  END
>  <CdId>
620

>  <Mol Weight>
266.296

>  <Formula>
C11H12N3O3S

>  <LogS>
-2.91

$$$$
-5.46
  Marvin  04201017302D          

 17 19  0  0  0  0            999 V2000
   -1.7319   -1.3844    0.0000 O   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>
866

>  <Mol Weight>
354.872

>  <Formula>
C10H6Cl6O

>  <LogS>
-5.46

$$$$
-5.82
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
    0.7145   -1.7679    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3554    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.5304    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.1196    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9446    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.1196    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.5304    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  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
 11 12  1  0  0  0  0
 11 13  4  0  0  0  0
  4 13  4  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
>  <CdId>
1372

>  <Mol Weight>
295.335

>  <Formula>
C6Cl5NO2

>  <LogS>
-5.82

$$$$
-1.1
  Marvin  04201017302D          

 18 18  0  0  0  0            999 V2000
   -0.7145   -1.7417    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.5042    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.3292    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9708    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.3833    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    2.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.5042    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.3292    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -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  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
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  CHG  7   1  -1  10   1  11  -1  13   1  14  -1  16   1  17  -1
M  END
>  <CdId>
874

>  <Mol Weight>
256.1061

>  <Formula>
C7H2N3O8

>  <LogS>
-1.1

$$$$
-3.81
  Marvin  04201017302D          

 23 25  0  0  0  0            999 V2000
   -2.3902   -3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832   -2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -2.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -2.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182   -0.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   -1.4519    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5182   -0.1420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857    0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    0.1130    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5213    0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307    1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242    2.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    2.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    1.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -0.5545    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  4  0  0  0  0
 20 21  4  0  0  0  0
 16 21  4  0  0  0  0
 15 22  4  0  0  0  0
  5 22  4  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  2   7  -1  15   1
M  END
>  <CdId>
1102

>  <Mol Weight>
308.3743

>  <Formula>
C19H20N2O2

>  <LogS>
-3.81

$$$$
-1.42
  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  2  0  0  0  0
M  END
>  <CdId>
993

>  <Mol Weight>
114.1855

>  <Formula>
C7H14O

>  <LogS>
-1.42

$$$$
-3.68
  Marvin  04201017302D          

 17 19  0  0  0  0            999 V2000
    3.2314   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033    0.7160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033   -0.6189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    0.0485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441   -0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -0.6659    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
  5  9  4  0  0  0  0
  9 10  4  0  0  0  0
  2 10  4  0  0  0  0
  7 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>
166

>  <Mol Weight>
240.323

>  <Formula>
C14H12N2S

>  <LogS>
-3.68

$$$$
-2.64
  Marvin  04201017302D          

 19 20  0  0  0  0            999 V2000
    2.0682    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    1.1289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3537    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -0.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -2.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -1.7586    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
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
  6 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   2   1
M  END
>  <CdId>
146

>  <Mol Weight>
256.366

>  <Formula>
C16H22N3

>  <LogS>
-2.64

$$$$
-2.7
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
    0.0000   -2.8875    0.0000 N   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 N   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>
86

>  <Mol Weight>
184.2371

>  <Formula>
C12H12N2

>  <LogS>
-2.7

$$$$
-4.95
  Marvin  04201017302D          

 28 31  0  0  0  0            999 V2000
    3.0682   -0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974   -2.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -1.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886    1.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886    2.7274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175    1.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465    1.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7886   -0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7281   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -2.0548    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
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 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
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 15 17  1  0  0  0  0
 17 18  2  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
  5 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <CdId>
137

>  <Mol Weight>
402.911

>  <Formula>
C23H27ClO4

>  <LogS>
-4.95

$$$$
-1.89
  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 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>
390

>  <Mol Weight>
147.431

>  <Formula>
C3H5Cl3

>  <LogS>
-1.89

$$$$
-7.21
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
   -0.6304   -2.2081    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -0.9706    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
   -0.6304    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    1.0919    0.0000 Cl  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
   -2.0594    0.2669    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -1.3831    0.0000 Cl  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
    2.2275    1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    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  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
  9 10  1  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
 16 17  1  0  0  0  0
M  END
>  <CdId>
1364

>  <Mol Weight>
326.433

>  <Formula>
C12H5Cl5

>  <LogS>
-7.21

$$$$
-4
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.1299   -1.7250    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
    0.8444   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.5750    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    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -0.4875    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
  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
  8 10  4  0  0  0  0
  2 10  4  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <CdId>
855

>  <Mol Weight>
148.2447

>  <Formula>
C11H16

>  <LogS>
-4.0

$$$$
-6.78
  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  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>
842

>  <Mol Weight>
284.782

>  <Formula>
C6Cl6

>  <LogS>
-6.78

$$$$
-3.67
  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 F   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
  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>
1063

>  <Mol Weight>
88.0043

>  <Formula>
CF4

>  <LogS>
-3.67

$$$$
0.84
  Marvin  04201017302D          

 10  9  0  0  0  0            999 V2000
   -0.5457   -0.9452    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
    0.5457    0.9452    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  5  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  5  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  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
  2  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>
889

>  <Mol Weight>
148.071

>  <Formula>
C4H4O6

>  <LogS>
0.84

$$$$
-0.46
  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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    1.2788    0.0000 N   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>
62

>  <Mol Weight>
137.136

>  <Formula>
C7H7NO2

>  <LogS>
-0.46

$$$$
-3.46
  Marvin  04201017302D          

 21 23  0  0  0  0            999 V2000
    2.0064   -1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9949    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795    0.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795   -0.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9949   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -0.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209    0.6482    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
  4  5  1  0  0  0  0
  5  6  2  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  4  0  0  0  0
 14 15  4  0  0  0  0
  7 15  4  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <CdId>
960

>  <Mol Weight>
285.3377

>  <Formula>
C17H19NO3

>  <LogS>
-3.46

$$$$
0.3
  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 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.0000    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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <CdId>
1272

>  <Mol Weight>
114.0664

>  <Formula>
C3H5F3O

>  <LogS>
0.3

$$$$
-3.43
  Marvin  04201017302D          

 27 30  0  0  0  0            999 V2000
    0.8200    1.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788    0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643    0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    0.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502   -0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    0.0121    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643   -1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502   -1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646   -1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791   -1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4080   -1.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791   -0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    0.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483    0.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    0.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    1.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    1.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    2.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    2.0565    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  1  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
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <CdId>
605

>  <Mol Weight>
380.4504

>  <Formula>
C21H29FO5

>  <LogS>
-3.43

$$$$
-3.38
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
    1.6841   -1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -1.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -0.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -0.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882    2.0920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    0.8545    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  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>
814

>  <Mol Weight>
213.661

>  <Formula>
C10H12ClNO2

>  <LogS>
-3.38

$$$$
-0.36
  Marvin  04201017302D          

  6  6  0  0  0  0            999 V2000
   -1.2723    0.0000    0.0000 N   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 N   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 S   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
M  END
>  <CdId>
1614

>  <Mol Weight>
100.142

>  <Formula>
C3H4N2S

>  <LogS>
-0.36

$$$$
-0.71
  Marvin  04201017302D          

  6  6  0  0  0  0            999 V2000
   -1.2723    0.0000    0.0000 S   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 N   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 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  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <CdId>
405

>  <Mol Weight>
102.158

>  <Formula>
C3H6N2S

>  <LogS>
-0.71

$$$$
-3.76
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.5846   -1.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -0.0770    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    1.3520    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    1.0500    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
  6  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
M  END
>  <CdId>
604

>  <Mol Weight>
230.907

>  <Formula>
C6H3Cl4N

>  <LogS>
-3.76

$$$$
-4.91
  Marvin  04201017302D          

 10  9  0  0  0  0            999 V2000
    0.4125    1.4289    0.0000 Cl  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 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
    0.8250   -0.7145    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
   -0.8250    0.7145    0.0000 Cl  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -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  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
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <CdId>
77

>  <Mol Weight>
260.761

>  <Formula>
C4Cl6

>  <LogS>
-4.91

$$$$
-6.29
  Marvin  04201017302D          

 18 21  0  0  0  0            999 V2000
    0.4181    2.1026    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6962    1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    0.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    1.1208    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -0.0863    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -1.7332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -1.1339    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -0.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639   -1.2890    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -0.8305    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
  3  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  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
M  END
>  <CdId>
511

>  <Mol Weight>
389.317

>  <Formula>
C10H5Cl7O

>  <LogS>
-6.29

$$$$
-4.23
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    0.5042    1.3496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9167    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    0.6351    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    0.6351    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -1.5083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583   -0.7939    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  2  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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <CdId>
1357

>  <Mol Weight>
226.316

>  <Formula>
C4HCl5

>  <LogS>
-4.23

$$$$
-3.48
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
    1.7037   -2.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -2.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -0.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -0.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    1.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    1.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    1.1740    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  4  0  0  0  0
 12 13  4  0  0  0  0
  8 13  4  0  0  0  0
M  END
>  <CdId>
1328

>  <Mol Weight>
178.2277

>  <Formula>
C11H14O2

>  <LogS>
-3.48

$$$$
-5.16
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.2327    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -0.3609    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
    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
   -1.3396   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
1054

>  <Mol Weight>
114.2285

>  <Formula>
C8H18

>  <LogS>
-5.16

$$$$
-6.2
  Marvin  04201017302D          

 19 22  0  0  0  0            999 V2000
    2.0306    0.7816    0.0000 N   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>
590

>  <Mol Weight>
243.3025

>  <Formula>
C18H13N

>  <LogS>
-6.2

$$$$
-4.15
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
   -0.6495   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    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  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>
517

>  <Mol Weight>
148.2447

>  <Formula>
C11H16

>  <LogS>
-4.15

$$$$
-1.8
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
    1.1908   -2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.9938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    1.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    1.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.4813    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
 10 12  4  0  0  0  0
  6 12  4  0  0  0  0
M  END
>  <CdId>
1317

>  <Mol Weight>
165.1891

>  <Formula>
C9H11NO2

>  <LogS>
-1.8

$$$$
-3.19
  Marvin  04201017302D          

 19 21  0  0  0  0            999 V2000
   -1.0153   -2.1493    0.0000 O   0  5  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
    0.4136   -2.1493    0.0000 O   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
    0.4136   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    0.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    0.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    0.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    0.3257    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   -0.9118    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
    1.1281    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    0.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    1.5632    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
    1.1281    1.5632    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
  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
  4 13  4  0  0  0  0
  8 13  4  0  0  0  0
  6 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   1  -1
M  END
>  <CdId>
118

>  <Mol Weight>
248.2561

>  <Formula>
C16H10NO2

>  <LogS>
-3.19

$$$$
0.56
  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 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <CdId>
1129

>  <Mol Weight>
72.1057

>  <Formula>
C4H8O

>  <LogS>
0.56

$$$$
-2.28
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    0.1465   -0.8954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8610   -0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -0.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610    1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680   -0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555   -1.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.1974    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5680   -1.9118    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  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
 16 18  2  0  0  0  0
M  CHG  2   1  -1  17  -1
M  END
>  <CdId>
616

>  <Mol Weight>
240.2109

>  <Formula>
C14H8O4

>  <LogS>
-2.28

$$$$
-4.63
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.0000   -1.8150    0.0000 Cl  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 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
    0.0000    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4850    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
   -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
  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
  8 10  4  0  0  0  0
  2 10  4  0  0  0  0
M  END
>  <CdId>
1043

>  <Mol Weight>
215.892

>  <Formula>
C6H2Cl4

>  <LogS>
-4.63

$$$$
0.15
  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 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
M  END
>  <CdId>
1509

>  <Mol Weight>
74.0785

>  <Formula>
C3H6O2

>  <LogS>
0.15

$$$$
-0.8
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.0000   -1.6500    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 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>
1396

>  <Mol Weight>
109.1259

>  <Formula>
C6H7NO

>  <LogS>
-0.8

$$$$
-0.6
  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 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
M  END
>  <CdId>
820

>  <Mol Weight>
88.1482

>  <Formula>
C5H12O

>  <LogS>
-0.6

$$$$
-2.12
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
    0.0000   -1.4143    0.0000 S   0  5  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  CHG  1   1  -1
M  END
>  <CdId>
693

>  <Mol Weight>
109.169

>  <Formula>
C6H5S

>  <LogS>
-2.12

$$$$
-3.37
  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 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
    0.5557    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>
1347

>  <Mol Weight>
120.1916

>  <Formula>
C9H12

>  <LogS>
-3.37

$$$$
-1
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.0000   -1.9594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1031    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  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>
1220

>  <Mol Weight>
103.1213

>  <Formula>
C7H5N

>  <LogS>
-1.0

$$$$
-3.3
  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 O   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 N   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>
721

>  <Mol Weight>
173.2527

>  <Formula>
C9H19NO2

>  <LogS>
-3.3

$$$$
-4.37
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
    1.5629   -4.2023    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -3.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -2.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   -0.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    0.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    0.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    2.8102    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    1.5727    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
  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  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
 10 16  4  0  0  0  0
M  END
>  <CdId>
1582

>  <Mol Weight>
258.101

>  <Formula>
C11H9Cl2NO2

>  <LogS>
-4.37

$$$$
-2.06
  Marvin  04201017302D          

 22 23  0  0  0  0            999 V2000
   -1.4289   -3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7500    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
M  CHG  1  13  -1
M  END
>  <CdId>
578

>  <Mol Weight>
323.387

>  <Formula>
C15H19N2O4S

>  <LogS>
-2.06

$$$$
-4.3
  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  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>
635

>  <Mol Weight>
404.4966

>  <Formula>
C23H32O6

>  <LogS>
-4.3

$$$$
-1.93
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
   -0.7145   -1.6875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4500    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    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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  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  2  0  0  0  0
  9 11  4  0  0  0  0
  4 11  4  0  0  0  0
M  CHG  1   1  -1
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>
1219

>  <Mol Weight>
156.0963

>  <Formula>
C5H4N2O4

>  <LogS>
-1.93

$$$$
-0.91
  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 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>
733

>  <Mol Weight>
162.1487

>  <Formula>
C7H6N4O

>  <LogS>
-0.91

$$$$
-3.99
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
    1.0955   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -3.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955    1.5125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3811    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  1  14  -1
M  END
>  <CdId>
1526

>  <Mol Weight>
205.2729

>  <Formula>
C13H17O2

>  <LogS>
-3.99

$$$$
-4.18
  Marvin  04201017302D          

 19 21  0  0  0  0            999 V2000
   -0.5919    2.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035    1.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    1.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688    1.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    0.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202   -0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -1.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913   -0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -1.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494   -1.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548   -1.1684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783   -0.2423    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
 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
  5 19  1  0  0  0  0
 13 19  4  0  0  0  0
M  END
>  <CdId>
417

>  <Mol Weight>
274.699

>  <Formula>
C15H11ClO3

>  <LogS>
-4.18

$$$$
-1.97
  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 F   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>
611

>  <Mol Weight>
139.1039

>  <Formula>
C7H4FO2

>  <LogS>
-1.97

$$$$
-3.54
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
   -0.1649   -1.6183    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5496   -1.2058    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2641   -1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -0.3808    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    0.8567    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
   -0.1649    0.8567    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
   -1.5938    0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -0.3808    0.0000 C   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
  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
  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
  4 13  4  0  0  0  0
  8 13  4  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
>  <CdId>
1145

>  <Mol Weight>
173.1681

>  <Formula>
C10H7NO2

>  <LogS>
-3.54

$$$$
-2.38
  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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -0.5024    0.0000 C   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>
1464

>  <Mol Weight>
135.1035

>  <Formula>
C5H3N4O

>  <LogS>
-2.38

$$$$
-2.27
  Marvin  04201017302D          

 19 20  0  0  0  0            999 V2000
    0.7521   -3.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521   -2.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521   -0.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -0.7382    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6769    0.0868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    0.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    0.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    1.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    2.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    2.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    3.3868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    2.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    1.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -1.9757    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
  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
  7 19  4  0  0  0  0
  2 19  4  0  0  0  0
M  CHG  1   8  -1
M  END
>  <CdId>
198

>  <Mol Weight>
277.322

>  <Formula>
C12H13N4O2S

>  <LogS>
-2.27

$$$$
-6.51
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    0.1786   -2.8875    0.0000 Cl  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
   -1.2503   -0.4125    0.0000 Cl  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
    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 Cl  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
   -0.5359    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    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
  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  4  0  0  0  0
  9 15  4  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <CdId>
386

>  <Mol Weight>
291.988

>  <Formula>
C12H6Cl4

>  <LogS>
-6.51

$$$$
-0.92
  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 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
  5  8  1  0  0  0  0
M  END
>  <CdId>
360

>  <Mol Weight>
116.2013

>  <Formula>
C7H16O

>  <LogS>
-0.92

$$$$
-4.08
  Marvin  04201017302D          

 15 14  0  0  0  0            999 V2000
   -0.5613   -1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645   -0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    0.1980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    0.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    0.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    1.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -0.0720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774   -0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -1.1522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5569   -0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -0.6121    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
M  END
>  <CdId>
815

>  <Mol Weight>
270.219

>  <Formula>
C10H17Cl2NOS

>  <LogS>
-4.08

$$$$
-5.89
  Marvin  04201017302D          

 15 17  0  0  0  0            999 V2000
    0.0000    1.5400    0.0000 C   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>
1454

>  <Mol Weight>
192.2558

>  <Formula>
C15H12

>  <LogS>
-5.89

$$$$
0.51
  Marvin  04201017302D          

 13 12  0  0  0  0            999 V2000
    0.8862   -1.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553   -0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    0.4148    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6697   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612    0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    1.1292    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3513    1.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -0.4102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1882    0.8273    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
  8  9  1  0  0  0  0
  8 10  2  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  3   5  -1   9  -1  12  -1
M  END
>  <CdId>
572

>  <Mol Weight>
189.0997

>  <Formula>
C6H5O7

>  <LogS>
0.51

$$$$
-1.66
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
   -1.1432   -2.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -2.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -1.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -1.2100    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.2858   -0.3850    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -0.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -0.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    2.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    0.8525    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  2  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  4  0  0  0  0
  9 15  4  0  0  0  0
M  CHG  1   5  -1
M  END
>  <CdId>
619

>  <Mol Weight>
229.233

>  <Formula>
C8H9N2O4S

>  <LogS>
-1.66

$$$$
-2.18
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    0.8216   -1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    0.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756    0.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    1.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    2.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    1.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    0.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    0.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076   -1.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376   -1.1494    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
  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  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 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>
1493

>  <Mol Weight>
244.246

>  <Formula>
C13H12N2O3

>  <LogS>
-2.18

$$$$
-0.75
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
    0.0000   -1.4143    0.0000 Cl  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>
185

>  <Mol Weight>
113.545

>  <Formula>
C5H4ClN

>  <LogS>
-0.75

$$$$
-5.51
  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 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
M  END
>  <CdId>
1029

>  <Mol Weight>
140.2658

>  <Formula>
C10H20

>  <LogS>
-5.51

$$$$
-1.61
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
    1.2248   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -1.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -0.3536    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
   -0.2041    0.8839    0.0000 C   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
   -0.9186   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    1.7089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291    1.7089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    2.5339    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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <CdId>
221

>  <Mol Weight>
214.242

>  <Formula>
C8H10N2O3S

>  <LogS>
-1.61

$$$$
-1.64
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
   -0.4956   -2.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -2.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819   -0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526    1.3364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    2.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763    1.3364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908    0.0989    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  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>
600

>  <Mol Weight>
212.2456

>  <Formula>
C10H16N2O3

>  <LogS>
-1.64

$$$$
-3.07
  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 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
M  END
>  <CdId>
529

>  <Mol Weight>
151.045

>  <Formula>
C5H11Br

>  <LogS>
-3.07

$$$$
-3.21
  Marvin  04201017302D          

 43 45  0  0  0  0            999 V2000
    2.6151   -5.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -4.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542   -3.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -3.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -3.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -2.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   -2.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867   -2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -1.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -2.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   -1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   -0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -0.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594   -0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594    0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450    0.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    1.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075    1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    2.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3450    0.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075    0.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200   -0.4821    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2825    0.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -0.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344    0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    1.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    1.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    2.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    2.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    3.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156    3.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281    4.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    4.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -1.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    0.9468    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4945    0.5343    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  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
  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
 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  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
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 15 40  1  0  0  0  0
  9 40  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  CHG  2  26   1  42  -1
M  END
>  <CdId>
1112

>  <Mol Weight>
613.6937

>  <Formula>
C30H47NO12

>  <LogS>
-3.21

$$$$
-1.36
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.7939   -1.5583    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
    0.0794   -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>
1304

>  <Mol Weight>
122.1644

>  <Formula>
C8H10O

>  <LogS>
-1.36

$$$$
-2.44
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.5001   -1.7738    0.0000 C   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>
839

>  <Mol Weight>
137.136

>  <Formula>
C7H7NO2

>  <LogS>
-2.44

$$$$
-5.06
  Marvin  04201017302D          

 19 20  0  0  0  0            999 V2000
    1.8426   -2.6704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1281   -3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -3.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -1.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    2.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    2.2796    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
 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  4  0  0  0  0
 18 19  4  0  0  0  0
 14 19  4  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
484

>  <Mol Weight>
253.2726

>  <Formula>
C16H13O3

>  <LogS>
-5.06

$$$$
-1.47
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.5846   -1.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -0.0770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    1.3520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    1.0500    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
  6  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
M  END
>  <CdId>
1449

>  <Mol Weight>
161.1244

>  <Formula>
C7H6F3N

>  <LogS>
-1.47

$$$$
-4.17
  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 N   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>
561

>  <Mol Weight>
281.21

>  <Formula>
C13H8F3N2O2

>  <LogS>
-4.17

$$$$
-1.55
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
   -1.5183   -0.4641    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
   -1.2163    0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -0.7660    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
    1.3396    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541   -0.0516    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
M  END
>  <CdId>
1214

>  <Mol Weight>
116.2013

>  <Formula>
C7H16O

>  <LogS>
-1.55

$$$$
-6.19
  Marvin  04201017302D          

 16 19  0  0  0  0            999 V2000
    1.7862    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
    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
   -1.0717    1.0313    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
   -1.7862   -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
   -0.3572   -1.0312    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   -1.0312    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
    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  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
  1 14  4  0  0  0  0
 13 15  4  0  0  0  0
  3 15  4  0  0  0  0
 15 16  4  0  0  0  0
  6 16  4  0  0  0  0
 10 16  4  0  0  0  0
M  END
>  <CdId>
913

>  <Mol Weight>
202.2506

>  <Formula>
C16H10

>  <LogS>
-6.19

$$$$
-6.35
  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 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
    0.7145   -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>
317

>  <Mol Weight>
178.2292

>  <Formula>
C14H10

>  <LogS>
-6.35

$$$$
-3.13
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.5196   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -1.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    2.6250    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  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <CdId>
902

>  <Mol Weight>
148.2017

>  <Formula>
C10H12O

>  <LogS>
-3.13

$$$$
-2.15
  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 Br  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 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
M  END
>  <CdId>
859

>  <Mol Weight>
201.888

>  <Formula>
C3H6Br2

>  <LogS>
-2.15

$$$$
-5.47
  Marvin  04201017302D          

 22 23  0  0  0  0            999 V2000
   -1.2341   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    0.8625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2341    1.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    3.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    4.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    1.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -1.6125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9093   -2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -2.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -3.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -2.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527   -3.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -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  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  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
  2 13  1  0  0  0  0
 13 14  2  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
 21 22  1  0  0  0  0
M  CHG  2   4   1  14   1
M  END
>  <CdId>
554

>  <Mol Weight>
295.4219

>  <Formula>
C19H25N3

>  <LogS>
-5.47

$$$$
-0.7
  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  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>
41

>  <Mol Weight>
102.1748

>  <Formula>
C6H14O

>  <LogS>
-0.7

$$$$
-1.6
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
   -0.9824   -0.7734    0.0000 C   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
   -1.6969    0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    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
    1.1610    0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    0.0516    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
  7  8  1  0  0  0  0
M  END
>  <CdId>
241

>  <Mol Weight>
116.2013

>  <Formula>
C7H16O

>  <LogS>
-1.6

$$$$
-8.32
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    0.1588   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    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  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
 10 17  4  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <CdId>
211

>  <Mol Weight>
360.878

>  <Formula>
C12H4Cl6

>  <LogS>
-8.32

$$$$
-3.61
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.0000   -1.7250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.9000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.9000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4000    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  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
  6 10  1  0  0  0  0
 10 11  3  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
1158

>  <Mol Weight>
369.9058

>  <Formula>
C7H2I2NO

>  <LogS>
-3.61

$$$$
-1.64
  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 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
M  END
>  <CdId>
1164

>  <Mol Weight>
96.943

>  <Formula>
C2H2Cl2

>  <LogS>
-1.64

$$$$
-3.01
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
   -2.1605    0.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   -0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    0.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459   -0.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    0.1157    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  3  0  0  0  0
M  END
>  <CdId>
995

>  <Mol Weight>
96.1702

>  <Formula>
C7H12

>  <LogS>
-3.01

$$$$
-1.91
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
    1.0207   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -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  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
  8 13  4  0  0  0  0
 13 14  4  0  0  0  0
  5 14  4  0  0  0  0
M  END
>  <CdId>
1091

>  <Mol Weight>
193.1992

>  <Formula>
C10H11NO3

>  <LogS>
-1.91

$$$$
-2.82
  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 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>
725

>  <Mol Weight>
106.165

>  <Formula>
C8H10

>  <LogS>
-2.82

$$$$
-6.89
  Marvin  04201017302D          

 16 18  0  0  0  0            999 V2000
    3.1705   -0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   -0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -0.7477    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
  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
  3 16  4  0  0  0  0
M  END
>  <CdId>
1141

>  <Mol Weight>
206.2824

>  <Formula>
C16H14

>  <LogS>
-6.89

$$$$
-0.42
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    2.3816    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.2292    0.0000 S   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    1.0083    0.0000 N   0  3  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 O   0  5  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
  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  2  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
>  <CdId>
609

>  <Mol Weight>
149.211

>  <Formula>
C5H11NO2S

>  <LogS>
-0.42

$$$$
-0.55
  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 O   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>
168

>  <Mol Weight>
88.1482

>  <Formula>
C5H12O

>  <LogS>
-0.55

$$$$
-3.13
  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 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>
1558

>  <Mol Weight>
221.9988

>  <Formula>
C6H4FI

>  <LogS>
-3.13

$$$$
-7.92
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
    0.0000   -2.4265    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0485    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0485    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6015    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  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
  7 14  4  0  0  0  0
 14 15  1  0  0  0  0
 14 16  4  0  0  0  0
  2 16  4  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <CdId>
114

>  <Mol Weight>
326.433

>  <Formula>
C12H5Cl5

>  <LogS>
-7.92

$$$$
-2.38
  Marvin  04201017302D          

 10 10  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
    1.4289    0.8250    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
    0.0000    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
   -1.4289   -0.8250    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
  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>
37

>  <Mol Weight>
150.0737

>  <Formula>
C6H2F4

>  <LogS>
-2.38

$$$$
0.32
  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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <CdId>
1604

>  <Mol Weight>
70.0898

>  <Formula>
C4H6O

>  <LogS>
0.32

$$$$
-2.51
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.3175   -1.4667    0.0000 F   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 F   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 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  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>
248

>  <Mol Weight>
132.0832

>  <Formula>
C6H3F3

>  <LogS>
-2.51

$$$$
-0.9
  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -0.4083    0.0000 N   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 N   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  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  END
>  <CdId>
423

>  <Mol Weight>
102.0919

>  <Formula>
C3H6N2O2

>  <LogS>
-0.9

$$$$
-0.99
  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  2  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  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
M  END
>  <CdId>
342

>  <Mol Weight>
108.0948

>  <Formula>
C6H4O2

>  <LogS>
-0.99

$$$$
-1.89
  Marvin  04201017302D          

 17 20  0  0  0  0            999 V2000
    1.0599    0.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    1.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848    1.1266    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0374    1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327   -0.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440   -0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -0.8340    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0234   -1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -0.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8894   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -0.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -0.2238    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
  6 15  1  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  0  0  0  0
M  CHG  2   4   1  10   1
M  END
>  <CdId>
959

>  <Mol Weight>
236.3962

>  <Formula>
C15H28N2

>  <LogS>
-1.89

$$$$
-3.76
  Marvin  04201017302D          

 20 22  0  0  0  0            999 V2000
    0.2785    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    1.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    1.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118    0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -0.1791    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829    0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621   -0.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -0.0974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244    0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664    1.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808    2.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -1.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -2.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -1.6464    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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 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>
1590

>  <Mol Weight>
284.74

>  <Formula>
C16H13ClN2O

>  <LogS>
-3.76

$$$$
-5.14
  Marvin  04201017302D          

 17 16  0  0  0  0            999 V2000
    4.0396   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201   -0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630   -0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   -0.0618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -0.3897    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -1.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    0.3674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    1.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135   -0.7175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331   -0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -0.3897    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 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>
441

>  <Mol Weight>
314.511

>  <Formula>
C12H27OPS3

>  <LogS>
-5.14

$$$$
-5.15
  Marvin  04201017302D          

 33 36  0  0  0  0            999 V2000
    0.3673   -1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194   -0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263   -1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   -1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883   -1.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403   -1.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -2.7472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502   -2.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531   -4.3165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9121   -3.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347    1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6925    1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347   -1.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   -0.6183    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
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 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
 17 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
 22 23  1  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
 16 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
 30 32  1  0  0  0  0
 12 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  1  10  -1
M  END
>  <CdId>
1575

>  <Mol Weight>
464.6148

>  <Formula>
C26H42NO6

>  <LogS>
-5.15

$$$$
-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 N   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>
45

>  <Mol Weight>
93.1265

>  <Formula>
C6H7N

>  <LogS>
-1.03

$$$$
-2.63
  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 O   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 N   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  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  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>
1433

>  <Mol Weight>
149.1897

>  <Formula>
C9H11NO

>  <LogS>
-2.63

$$$$
-1.94
  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 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>
1168

>  <Mol Weight>
157.2117

>  <Formula>
C11H11N

>  <LogS>
-1.94

$$$$
-1.58
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
    1.1312   -1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -2.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -1.2719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    2.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   -0.0344    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
  9 10  2  0  0  0  0
  8 11  4  0  0  0  0
 11 12  4  0  0  0  0
  5 12  4  0  0  0  0
M  END
>  <CdId>
453

>  <Mol Weight>
163.1733

>  <Formula>
C9H9NO2

>  <LogS>
-1.58

$$$$
-4.31
  Marvin  04201017302D          

 12 13  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
    0.7145   -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
   -0.7145    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  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  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>
1453

>  <Mol Weight>
154.2078

>  <Formula>
C12H10

>  <LogS>
-4.31

$$$$
-3.42
  Marvin  04201017302D          

 19 20  0  0  0  0            999 V2000
    3.6345    0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095    0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    0.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871    0.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409   -0.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -0.2300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -0.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    0.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699    0.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120   -0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -1.3099    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  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  2  0  0  0  0
 11 14  2  0  0  0  0
  9 15  4  0  0  0  0
 15 16  4  0  0  0  0
  6 16  4  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
 17 19  1  0  0  0  0
M  END
>  <CdId>
46

>  <Mol Weight>
286.344

>  <Formula>
C13H18O5S

>  <LogS>
-3.42

$$$$
-1.42
  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  2  0  0  0  0
M  END
>  <CdId>
1027

>  <Mol Weight>
100.1589

>  <Formula>
C6H12O

>  <LogS>
-1.42

$$$$
-4.38
  Marvin  04201017302D          

 13 15  0  0  0  0            999 V2000
   -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
   -0.4714   -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
    0.3132   -0.9639    0.0000 S   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
    1.6186   -0.2103    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
    1.4692    1.2108    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
    0.3132    0.3709    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
  4 13  4  0  0  0  0
  8 13  4  0  0  0  0
M  END
>  <CdId>
536

>  <Mol Weight>
184.257

>  <Formula>
C12H8S

>  <LogS>
-4.38

$$$$
-3.66
  Marvin  04201017302D          

 20 22  0  0  0  0            999 V2000
   -1.9288    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452    2.1879    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9569    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151    0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    0.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030   -1.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -0.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677    0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030   -0.0906    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
 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
  6 20  1  0  0  0  0
 15 20  4  0  0  0  0
M  CHG  1   2   1
M  END
>  <CdId>
1565

>  <Mol Weight>
267.3886

>  <Formula>
C18H23N2

>  <LogS>
-3.66

$$$$
-4.48
  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 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
  8  9  1  0  0  0  0
M  END
>  <CdId>
268

>  <Mol Weight>
148.674

>  <Formula>
C8H17Cl

>  <LogS>
-4.48

$$$$
-3.31
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
   -0.7145   -1.6500    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   -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 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    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  CHG  1   1  -1
M  END
>  <CdId>
1462

>  <Mol Weight>
155.558

>  <Formula>
C7H4ClO2

>  <LogS>
-3.31

$$$$
-0.17
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    0.8884    2.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    1.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739    0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107    1.1716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   -0.1633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -1.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -0.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -2.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884   -1.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    0.0916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173    1.3291    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
  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
  6 12  4  0  0  0  0
  3 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
  2 17  4  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <CdId>
537

>  <Mol Weight>
255.2505

>  <Formula>
C10H15N4O4

>  <LogS>
-0.17

$$$$
-1.64
  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  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>
1428

>  <Mol Weight>
78.1118

>  <Formula>
C6H6

>  <LogS>
-1.64

$$$$
-2.07
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
    1.9418   -0.5109    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3898   -1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447   -1.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278   -0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128    0.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278    1.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568    0.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857    0.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857    0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568    0.0871    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
  5 13  4  0  0  0  0
  8 13  4  0  0  0  0
M  CHG  1   1  -1
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>
856

>  <Mol Weight>
174.176

>  <Formula>
C10H8NO2

>  <LogS>
-2.07

$$$$
-2.71
  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.9000    0.0000 N   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 N   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>
853

>  <Mol Weight>
165.196

>  <Formula>
C6H5N4S

>  <LogS>
-2.71

$$$$
-5.4
  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 C   0  0  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  END
>  <CdId>
631

>  <Mol Weight>
249.3486

>  <Formula>
C15H23NO2

>  <LogS>
-5.4

$$$$
-1.24
  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  1  0  0  0  0
M  END
>  <CdId>
882

>  <Mol Weight>
102.1748

>  <Formula>
C6H14O

>  <LogS>
-1.24

$$$$
-1.71
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
    1.1786    0.0000    0.0000 F   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 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.8250    0.0000 F   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
   -0.8839    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <CdId>
1522

>  <Mol Weight>
197.382

>  <Formula>
C2HBrClF3

>  <LogS>
-1.71

$$$$
-4.88
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
    0.9893   -2.0942    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686    0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -0.0317    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  4  0  0  0  0
  8 13  4  0  0  0  0
M  END
>  <CdId>
1446

>  <Mol Weight>
188.653

>  <Formula>
C12H9Cl

>  <LogS>
-4.88

$$$$
-2.4
  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  2  0  0  0  0
M  END
>  <CdId>
1100

>  <Mol Weight>
56.1063

>  <Formula>
C4H8

>  <LogS>
-2.4

$$$$
-3.12
  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 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>
1045

>  <Mol Weight>
120.62

>  <Formula>
C6H13Cl

>  <LogS>
-3.12

$$$$
-2.51
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
   -0.1099   -2.3481    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6046   -1.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -2.3481    0.0000 O   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 O   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
    0.6046    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 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  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   1  -1
M  END
>  <CdId>
901

>  <Mol Weight>
220.029

>  <Formula>
C8H5Cl2O3

>  <LogS>
-2.51

$$$$
-2.35
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
    1.2503   -2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -1.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -1.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    2.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.4469    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  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>
431

>  <Mol Weight>
166.1739

>  <Formula>
C9H10O3

>  <LogS>
-2.35

$$$$
-2.85
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    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
   -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  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
  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  4  0  0  0  0
 15 16  4  0  0  0  0
 11 16  4  0  0  0  0
M  END
>  <CdId>
237

>  <Mol Weight>
212.2439

>  <Formula>
C14H12O2

>  <LogS>
-2.85

$$$$
-2.2
  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 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 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>
1371

>  <Mol Weight>
92.567

>  <Formula>
C4H9Cl

>  <LogS>
-2.2

$$$$
-2.77
  Marvin  04201017302D          

 11 12  0  0  0  0            999 V2000
    0.6495   -1.5000    0.0000 S   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  STY  1   1 DAT
M  SAL   1  1   3
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>
1040

>  <Mol Weight>
165.196

>  <Formula>
C6H5N4S

>  <LogS>
-2.77

$$$$
-4.16
  Marvin  04201017302D          

 21 22  0  0  0  0            999 V2000
   -0.8506   -3.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -3.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -1.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650    0.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506    0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    1.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073    0.5696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218    1.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218    2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    1.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795   -1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795   -1.9054    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  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
 15 17  1  0  0  0  0
 11 18  4  0  0  0  0
 18 19  4  0  0  0  0
  8 19  4  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
M  END
>  <CdId>
485

>  <Mol Weight>
286.3257

>  <Formula>
C16H18N2O3

>  <LogS>
-4.16

$$$$
-2.21
  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  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>
771

>  <Mol Weight>
92.1384

>  <Formula>
C7H8

>  <LogS>
-2.21

$$$$
-3.23
  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  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>
43

>  <Mol Weight>
84.1595

>  <Formula>
C6H12

>  <LogS>
-3.23

$$$$
-2.33
  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  2  0  0  0  0
M  END
>  <CdId>
923

>  <Mol Weight>
56.1063

>  <Formula>
C4H8

>  <LogS>
-2.33

$$$$
-0.48
  Marvin  04201017302D          

 22 25  0  0  0  0            999 V2000
    0.1396    1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073    1.8494    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5584    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948    0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592    1.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    2.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    1.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    0.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -0.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7211   -0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252   -0.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0091   -1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803   -2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6096   -1.9749    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  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
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 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   2   1
M  END
>  <CdId>
577

>  <Mol Weight>
304.3609

>  <Formula>
C17H22NO4

>  <LogS>
-0.48

$$$$
-3.27
  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  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
M  END
>  <CdId>
830

>  <Mol Weight>
96.1702

>  <Formula>
C7H12

>  <LogS>
-3.27

$$$$
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 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  1  0  0  0  0
M  END
>  <CdId>
250

>  <Mol Weight>
60.095

>  <Formula>
C3H8O

>  <LogS>
1.22

$$$$
-6.34
  Marvin  04201017302D          

 23 24  0  0  0  0            999 V2000
    2.2185    1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    0.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -0.6094    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -1.4344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -0.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -1.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -1.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -0.6094    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665    1.5340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    0.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    1.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280    0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -1.3470    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
  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
 10 13  1  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  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
 16 21  4  0  0  0  0
 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <CdId>
704

>  <Mol Weight>
393.846

>  <Formula>
C14H17ClNO4PS2

>  <LogS>
-6.34

$$$$
-7.8
  Marvin  04201017302D          

 20 24  0  0  0  0            999 V2000
   -2.3578   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -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
  4 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
  7 20  4  0  0  0  0
 11 20  4  0  0  0  0
M  END
>  <CdId>
1474

>  <Mol Weight>
252.3093

>  <Formula>
C20H12

>  <LogS>
-7.8

$$$$
-4.17
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
   -0.6595   -0.3808    0.0000 C   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>
9

>  <Mol Weight>
168.2344

>  <Formula>
C13H12

>  <LogS>
-4.17

$$$$
-3.36
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
   -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 N   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   -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    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
   -0.7145   -0.4125    0.0000 N   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
   -2.1434    0.4125    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 N   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    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
  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  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <CdId>
1586

>  <Mol Weight>
210.2794

>  <Formula>
C9H18N6

>  <LogS>
-3.36

$$$$
-4.38
  Marvin  04201017302D          

 22 24  0  0  0  0            999 V2000
    1.1725   -0.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475    2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475    3.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    0.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -0.8270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -0.9375    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
  6  8  4  0  0  0  0
  8  9  4  0  0  0  0
  3  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
  2 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
 16 21  4  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <CdId>
1148

>  <Mol Weight>
331.196

>  <Formula>
C17H12Cl2N2O

>  <LogS>
-4.38

$$$$
-1.5
  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 S   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>
170

>  <Mol Weight>
135.186

>  <Formula>
C7H5NS

>  <LogS>
-1.5

$$$$
-1.95
  Marvin  04201017302D          

 17 17  0  0  0  0            999 V2000
   -0.3782   -2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -2.1838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -0.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -0.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    0.2912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782    1.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072   -0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    1.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    1.1162    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
 11 13  4  0  0  0  0
  7 13  4  0  0  0  0
 13 14  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
M  END
>  <CdId>
466

>  <Mol Weight>
238.2862

>  <Formula>
C11H18N4O2

>  <LogS>
-1.95

$$$$
-3.3
  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 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>
896

>  <Mol Weight>
84.1595

>  <Formula>
C6H12

>  <LogS>
-3.3

$$$$
-5.08
  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 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
  6  8  1  0  0  0  0
M  END
>  <CdId>
1213

>  <Mol Weight>
114.2285

>  <Formula>
C8H18

>  <LogS>
-5.08

$$$$
-2.06
  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  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
  1  5  4  0  0  0  0
M  END
>  <CdId>
645

>  <Mol Weight>
65.0932

>  <Formula>
C5H5

>  <LogS>
-2.06

$$$$
-2.18
  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 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  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <CdId>
347

>  <Mol Weight>
90.187

>  <Formula>
C4H10S

>  <LogS>
-2.18

$$$$
-3.7
  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 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>
773

>  <Mol Weight>
142.1971

>  <Formula>
C11H10

>  <LogS>
-3.7

$$$$
-2.3
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
   -0.7621   -2.8600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -2.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -1.6225    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
   -0.7621   -0.3850    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
   -0.0476    0.8525    0.0000 C   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    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    2.0900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -1.6225    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  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
  5 14  4  0  0  0  0
 14 15  4  0  0  0  0
  2 15  4  0  0  0  0
M  END
>  <CdId>
1589

>  <Mol Weight>
198.2637

>  <Formula>
C13H14N2

>  <LogS>
-2.3

$$$$
-3.1
  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 N   0  3  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 N   0  3  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  4   1  -1   2   1  10   1  11  -1
M  END
>  <CdId>
1346

>  <Mol Weight>
168.107

>  <Formula>
C6H4N2O4

>  <LogS>
-3.1

$$$$
-7.16
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
   -0.6252   -2.1141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -1.2891    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
    0.0893   -0.0516    0.0000 C   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    1.1859    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 Cl  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
   -2.0541    0.3609    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -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
  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  1  0  0  0  0
 13 15  4  0  0  0  0
  2 15  4  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <CdId>
1484

>  <Mol Weight>
291.988

>  <Formula>
C12H6Cl4

>  <LogS>
-7.16

$$$$
-1.6
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
   -0.2198   -1.3327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4946   -0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -1.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218   -0.8097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468    0.6193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -0.5077    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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
1092

>  <Mol Weight>
189.1114

>  <Formula>
C8H4F3O2

>  <LogS>
-1.6

$$$$
0.6
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.3175   -1.4667    0.0000 O   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 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
M  END
>  <CdId>
717

>  <Mol Weight>
126.11

>  <Formula>
C6H6O3

>  <LogS>
0.6

$$$$
-2.15
  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  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
  1  7  1  0  0  0  0
M  END
>  <CdId>
1128

>  <Mol Weight>
92.1384

>  <Formula>
C7H8

>  <LogS>
-2.15

$$$$
-2.4
  Marvin  04201017302D          

 19 21  0  0  0  0            999 V2000
   -0.9787    2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482   -0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -0.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -1.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647   -0.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    1.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    0.3691    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
  4  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
  9 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
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
  3 19  4  0  0  0  0
 12 19  4  0  0  0  0
M  END
>  <CdId>
1062

>  <Mol Weight>
261.25

>  <Formula>
C14H13O5

>  <LogS>
-2.4

$$$$
-0.85
  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 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
M  END
>  <CdId>
65

>  <Mol Weight>
86.1323

>  <Formula>
C5H10O

>  <LogS>
-0.85

$$$$
-3.82
  Marvin  04201017302D          

 28 31  0  0  0  0            999 V2000
    0.9750   -2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270   -1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340   -1.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889   -2.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -1.9449    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6509   -3.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570    0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415    2.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849    1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994    2.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849    0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415    0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -1.2137    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
 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
 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>
1490

>  <Mol Weight>
391.5641

>  <Formula>
C24H39O4

>  <LogS>
-3.82

$$$$
-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 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>
885

>  <Mol Weight>
171.034

>  <Formula>
C7H7Br

>  <LogS>
-3.52

$$$$
-2.1
  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 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>
1626

>  <Mol Weight>
137.368

>  <Formula>
CCl3F

>  <LogS>
-2.1

$$$$
-1.42
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.2327    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -0.3609    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
617

>  <Mol Weight>
114.1855

>  <Formula>
C7H14O

>  <LogS>
-1.42

$$$$
-1.4
  Marvin  04201017302D          

 17 17  0  0  0  0            999 V2000
    0.1681   -3.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -2.1110    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5971   -2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -3.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -0.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -0.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    2.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    3.6640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    2.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    1.6015    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  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  CHG  1   3   1
M  END
>  <CdId>
1314

>  <Mol Weight>
237.318

>  <Formula>
C13H21N2O2

>  <LogS>
-1.4

$$$$
-0.9
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    2.3816    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.2292    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    1.0083    0.0000 N   0  3  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 O   0  5  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
  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  2  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
>  <CdId>
764

>  <Mol Weight>
131.1729

>  <Formula>
C6H13NO2

>  <LogS>
-0.9

$$$$
-1.45
  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 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  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
  4  9  1  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
1339

>  <Mol Weight>
127.161

>  <Formula>
C7H11O2

>  <LogS>
-1.45

$$$$
-1.83
  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 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 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  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>
884

>  <Mol Weight>
134.1751

>  <Formula>
C9H10O

>  <LogS>
-1.83

$$$$
-2.62
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
   -2.3960   -1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564   -0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    0.9154    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.0647    0.5798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -0.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184    0.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257   -0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -0.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    0.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    0.0179    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  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  4  0  0  0  0
  9 15  4  0  0  0  0
  4 16  4  0  0  0  0
 16 17  4  0  0  0  0
  2 17  4  0  0  0  0
M  CHG  1   5  -1
M  END
>  <CdId>
1426

>  <Mol Weight>
252.27

>  <Formula>
C10H10N3O3S

>  <LogS>
-2.62

$$$$
-0.66
  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 N   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>
1408

>  <Mol Weight>
117.1463

>  <Formula>
C5H11NO2

>  <LogS>
-0.66

$$$$
-3.04
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.5469    0.0000 Cl  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>
516

>  <Mol Weight>
147.002

>  <Formula>
C6H4Cl2

>  <LogS>
-3.04

$$$$
-2.77
  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  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>
650

>  <Mol Weight>
106.165

>  <Formula>
C8H10

>  <LogS>
-2.77

$$$$
-7.02
  Marvin  04201017302D          

 20 23  0  0  0  0            999 V2000
   -0.4644    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -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
  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
  2 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
M  END
>  <CdId>
887

>  <Mol Weight>
256.341

>  <Formula>
C20H16

>  <LogS>
-7.02

$$$$
-2.41
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.8250   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9500    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    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1750    0.0000 O   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
  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
  8 10  4  0  0  0  0
 10 11  4  0  0  0  0
  5 11  4  0  0  0  0
M  END
>  <CdId>
1012

>  <Mol Weight>
150.2176

>  <Formula>
C10H14O

>  <LogS>
-2.41

$$$$
-2.38
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
    0.0000   -1.4143    0.0000 Cl  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>
584

>  <Mol Weight>
112.557

>  <Formula>
C6H5Cl

>  <LogS>
-2.38

$$$$
-0.63
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
    0.3795   -2.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726   -1.9391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795   -2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670   -0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670   -0.0745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    0.1804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726    0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245    2.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824    2.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025   -0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275   -0.4870    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  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
 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
  4 16  4  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <CdId>
881

>  <Mol Weight>
232.3015

>  <Formula>
C13H18N3O

>  <LogS>
-0.63

$$$$
-5.24
  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  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
  5 15  4  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>
189

>  <Mol Weight>
266.3343

>  <Formula>
C18H18O2

>  <LogS>
-5.24

$$$$
-1.23
  Marvin  04201017302D          

 19 21  0  0  0  0            999 V2000
    2.6995   -1.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   -1.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   -0.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088   -1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162   -1.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   -2.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    0.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    1.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    1.7378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    1.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    1.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    2.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    1.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    0.6579    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
  6  8  1  0  0  0  0
  3  8  1  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  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
 10 19  4  0  0  0  0
 13 19  4  0  0  0  0
M  END
>  <CdId>
1125

>  <Mol Weight>
268.2261

>  <Formula>
C10H12N4O5

>  <LogS>
-1.23

$$$$
-3.96
  Marvin  04201017302D          

 12 14  0  0  0  0            999 V2000
    1.3374    0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -0.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -1.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205   -1.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305   -0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    0.0557    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
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  1 11  1  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>
433

>  <Mol Weight>
152.1919

>  <Formula>
C12H8

>  <LogS>
-3.96

$$$$
-1.29
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
   -0.5716   -1.4025    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -0.1650    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
M  CHG  1   1  -1
M  END
>  <CdId>
73

>  <Mol Weight>
139.1039

>  <Formula>
C7H4FO2

>  <LogS>
-1.29

$$$$
-0.5
  Marvin  04201017302D          

  7  6  0  0  0  0            999 V2000
   -1.3075   -0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067    0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -0.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.1132    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
M  END
>  <CdId>
182

>  <Mol Weight>
102.1748

>  <Formula>
C6H14O

>  <LogS>
-0.5

$$$$
-1.7
  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 N   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>
176

>  <Mol Weight>
121.1796

>  <Formula>
C8H11N

>  <LogS>
-1.7

$$$$
-2.63
  Marvin  04201017302D          

 22 25  0  0  0  0            999 V2000
   -1.8061   -2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -2.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203   -1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -1.6586    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6070   -0.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -0.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -0.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -0.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844    0.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    1.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    2.2425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672    1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474    2.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672    1.0068    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  1  0  0  0  0
 11 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   5   1
M  END
>  <CdId>
498

>  <Mol Weight>
297.4146

>  <Formula>
C19H25N2O

>  <LogS>
-2.63

$$$$
-3.39
  Marvin  04201017302D          

 12 11  0  0  0  0            999 V2000
    3.7015   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315   -0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074   -0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -0.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949    0.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190    0.5579    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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <CdId>
372

>  <Mol Weight>
172.2646

>  <Formula>
C10H20O2

>  <LogS>
-3.39

$$$$
-2.55
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
   -0.5716   -1.4025    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.9900    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -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  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
M  CHG  2   1  -1   2   1
M  END
>  <CdId>
926

>  <Mol Weight>
157.554

>  <Formula>
C6H4ClNO2

>  <LogS>
-2.55

$$$$
-5.06
  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 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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <CdId>
1461

>  <Mol Weight>
193.125

>  <Formula>
C8H17Br

>  <LogS>
-5.06

$$$$
-1.47
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.2327    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -0.3609    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <CdId>
963

>  <Mol Weight>
116.2013

>  <Formula>
C7H16O

>  <LogS>
-1.47

$$$$
-2.78
  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 N   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>
979

>  <Mol Weight>
179.2173

>  <Formula>
C13H9N

>  <LogS>
-2.78

$$$$
-0.88
  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 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  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>
353

>  <Mol Weight>
114.1855

>  <Formula>
C7H14O

>  <LogS>
-0.88

$$$$
-2.39
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
    0.9893   -0.9519    0.0000 O   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>
954

>  <Mol Weight>
170.2072

>  <Formula>
C12H10O

>  <LogS>
-2.39

$$$$
-2.09
  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 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
  2  4  1  0  0  0  0
M  END
>  <CdId>
239

>  <Mol Weight>
169.9922

>  <Formula>
C3H7I

>  <LogS>
-2.09

$$$$
-3.55
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.1786   -1.5469    0.0000 Cl  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 I   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>
527

>  <Mol Weight>
238.453

>  <Formula>
C6H4ClI

>  <LogS>
-3.55

$$$$
-7.415
  Marvin  04201017302D          

 21 25  0  0  0  0            999 V2000
    2.7456    1.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    1.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    1.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    0.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    0.5615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825   -0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -1.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933    0.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728    0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -0.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166   -0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311   -0.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456    0.7191    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
  7 16  4  0  0  0  0
 11 16  4  0  0  0  0
  8 17  4  0  0  0  0
  5 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
  4 20  4  0  0  0  0
 20 21  4  0  0  0  0
  1 21  4  0  0  0  0
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>
1032

>  <Mol Weight>
267.3239

>  <Formula>
C20H13N

>  <LogS>
-7.415

$$$$
-0.14
  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 N   0  3  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 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
M  CHG  1   3   1
M  END
>  <CdId>
564

>  <Mol Weight>
102.1979

>  <Formula>
C6H16N

>  <LogS>
-0.14

$$$$
-2.14
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.5001   -1.7738    0.0000 C   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 C   0  0  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  1   9  -1
M  END
>  <CdId>
1471

>  <Mol Weight>
135.14

>  <Formula>
C8H7O2

>  <LogS>
-2.14

$$$$
0.32
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
   -0.4125    0.7145    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
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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  2  0  0  0  0
M  END
>  <CdId>
1392

>  <Mol Weight>
76.121

>  <Formula>
CH4N2S

>  <LogS>
0.32

$$$$
-0.28
  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 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  1  0  0  0  0
M  END
>  <CdId>
699

>  <Mol Weight>
86.1323

>  <Formula>
C5H10O

>  <LogS>
-0.28

$$$$
-7.23
  Marvin  04201017302D          

 16 18  0  0  0  0            999 V2000
    2.5006    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -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  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  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
  4 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
 15 16  1  0  0  0  0
M  END
>  <CdId>
847

>  <Mol Weight>
253.081

>  <Formula>
C12H6Cl2O2

>  <LogS>
-7.23

$$$$
-1.74
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.0000   -2.1750    0.0000 C   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>
789

>  <Mol Weight>
171.217

>  <Formula>
C7H9NO2S

>  <LogS>
-1.74

$$$$
-2.07
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
   -0.7145   -1.6500    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   -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 F   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  CHG  1   1  -1
M  END
>  <CdId>
298

>  <Mol Weight>
139.1039

>  <Formula>
C7H4FO2

>  <LogS>
-2.07

$$$$
-0.12
  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 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  END
>  <CdId>
701

>  <Mol Weight>
146.1493

>  <Formula>
C7H6N4

>  <LogS>
-0.12

$$$$
-4.89
  Marvin  04201017302D          

 20 21  0  0  0  0            999 V2000
   -0.7859   -3.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -3.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -3.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -1.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -1.8975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    3.0525    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -0.6600    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
 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
 10 19  4  0  0  0  0
 19 20  4  0  0  0  0
  7 20  4  0  0  0  0
M  END
>  <CdId>
300

>  <Mol Weight>
290.745

>  <Formula>
C15H15ClN2O2

>  <LogS>
-4.89

$$$$
-3.57
  Marvin  04201017302D          

 15 15  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 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
    0.7145    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
   -1.4289    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    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  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
  4  9  1  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
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  6   1  -1   2   1  10   1  11  -1  13   1  14  -1
M  END
>  <CdId>
1197

>  <Mol Weight>
222.1163

>  <Formula>
C3H6N6O6

>  <LogS>
-3.57

$$$$
-1.75
  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 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
   -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 O   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>
850

>  <Mol Weight>
130.1849

>  <Formula>
C7H14O2

>  <LogS>
-1.75

$$$$
-4.04
  Marvin  04201017302D          

 17 17  0  0  0  0            999 V2000
    1.6270   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -0.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -1.5707    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -2.2852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040   -1.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040   -2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250   -1.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250   -0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    0.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250    1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539    1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    0.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250    2.1418    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0394    2.5543    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3895    2.5543    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  1  0  0  0  0
 12 14  4  0  0  0  0
  8 14  4  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  CHG  2  15   1  16  -1
M  END
>  <CdId>
505

>  <Mol Weight>
277.234

>  <Formula>
C9H12NO5PS

>  <LogS>
-4.04

$$$$
-3.34
  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  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
M  END
>  <CdId>
4

>  <Mol Weight>
96.1702

>  <Formula>
C7H12

>  <LogS>
-3.34

$$$$
-2.48
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
    0.1021   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    0.3536    0.0000 O   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   -0.0589    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   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.2964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    2.0036    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  2  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
  6 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  STY  1   1 DAT
M  SAL   1  1   3
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>
987

>  <Mol Weight>
217.673

>  <Formula>
C9H14ClN2O2

>  <LogS>
-2.48

$$$$
-0.56
  Marvin  04201017302D          

 14 15  0  0  0  0            999 V2000
   -0.1058   -2.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337   -0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012   -0.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -0.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    0.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    1.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -0.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -0.9190    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
  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
  6 13  4  0  0  0  0
  2 13  4  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <CdId>
1072

>  <Mol Weight>
189.2337

>  <Formula>
C11H13N2O

>  <LogS>
-0.56

$$$$
-1.12
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
   -2.0640   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -0.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    1.1917    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  2  0  0  0  0
M  END
>  <CdId>
10

>  <Mol Weight>
130.1882

>  <Formula>
C6H14N2O

>  <LogS>
-1.12

$$$$
-2.36
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
    0.6092   -2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -1.7035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551   -1.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785   -0.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -0.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712   -0.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325    1.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -0.0300    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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <CdId>
1579

>  <Mol Weight>
198.3052

>  <Formula>
C11H22N2O

>  <LogS>
-2.36

$$$$
-4.15
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.4125   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9959    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
  1  8  1  0  0  0  0
M  END
>  <CdId>
1085

>  <Mol Weight>
112.2126

>  <Formula>
C8H16

>  <LogS>
-4.15

$$$$
-1.22
  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 C   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 C   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  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
M  END
>  <CdId>
455

>  <Mol Weight>
116.2013

>  <Formula>
C7H16O

>  <LogS>
-1.22

$$$$
-3.31
  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 C   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 C   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>
312

>  <Mol Weight>
156.2652

>  <Formula>
C10H20O

>  <LogS>
-3.31

$$$$
-6.29
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
    0.9526   -2.0900    0.0000 Cl  0  0  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   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    1.2100    0.0000 Cl  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    0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -1.2650    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  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
  7 14  4  0  0  0  0
  2 14  4  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <CdId>
1501

>  <Mol Weight>
257.543

>  <Formula>
C12H7Cl3

>  <LogS>
-6.29

$$$$
-2.54
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
   -0.7145   -1.6500    0.0000 O   0  5  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  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 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    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  CHG  2   1  -1   2   1
M  END
>  <CdId>
488

>  <Mol Weight>
157.554

>  <Formula>
C6H4ClNO2

>  <LogS>
-2.54

$$$$
-1.53
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.6252   -1.5984    0.0000 N   0  3  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  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  CHG  1   1   1
M  END
>  <CdId>
654

>  <Mol Weight>
108.161

>  <Formula>
C7H10N

>  <LogS>
-1.53

$$$$
0.74
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
    0.7740   -1.9594    0.0000 O   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   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885    0.9281    0.0000 O   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
    0.0595    1.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    0.9281    0.0000 O   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
   -1.3694   -0.7219    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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <CdId>
1055

>  <Mol Weight>
180.1559

>  <Formula>
C6H12O6

>  <LogS>
0.74

$$$$
-0.74
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    0.5042    1.3496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    0.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    0.6351    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7333   -0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -1.5083    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5583   -0.7939    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  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>
1414

>  <Mol Weight>
132.1179

>  <Formula>
C4H8N2O3

>  <LogS>
-0.74

$$$$
-7.91
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
   -1.2608   -2.2324    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -0.5824    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    2.7176    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    1.8926    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    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  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>
698

>  <Mol Weight>
326.433

>  <Formula>
C12H5Cl5

>  <LogS>
-7.91

$$$$
-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  1  0  0  0  0
M  END
>  <CdId>
1503

>  <Mol Weight>
100.1589

>  <Formula>
C6H12O

>  <LogS>
-0.83

$$$$
-0.67
  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 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  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  1   6  -1
M  END
>  <CdId>
980

>  <Mol Weight>
101.1238

>  <Formula>
C5H9O2

>  <LogS>
-0.67

$$$$
-4.57
  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  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
  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>
697

>  <Mol Weight>
298.4192

>  <Formula>
C20H26O2

>  <LogS>
-4.57

$$$$
-3.12
  Marvin  04201017302D          

 13 12  0  0  0  0            999 V2000
   -2.0942    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808   -0.2198    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0317   -0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567   -0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    1.2091    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
  5 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
M  CHG  1   5   1
M  END
>  <CdId>
982

>  <Mol Weight>
186.3574

>  <Formula>
C12H28N

>  <LogS>
-3.12

$$$$
1.09
  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  1  0  0  0  0
M  END
>  <CdId>
552

>  <Mol Weight>
182.1718

>  <Formula>
C6H14O6

>  <LogS>
1.09

$$$$
-2.16
  Marvin  04201017302D          

  9 10  0  0  0  0            999 V2000
    0.9455   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    0.0000    0.0000 N   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
  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
  1  9  4  0  0  0  0
  4  9  4  0  0  0  0
M  STY  1   1 DAT
M  SAL   1  1   2
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>
1093

>  <Mol Weight>
118.1359

>  <Formula>
C7H6N2

>  <LogS>
-2.16

$$$$
-1.41
  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  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  CHG  1   1  -1
M  END
>  <CdId>
1083

>  <Mol Weight>
149.1666

>  <Formula>
C9H9O2

>  <LogS>
-1.41

$$$$
-1.3
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.1633   -0.1013    0.0000 C   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 C   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 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
M  END
>  <CdId>
1329

>  <Mol Weight>
114.1855

>  <Formula>
C7H14O

>  <LogS>
-1.3

$$$$
-4.84
  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  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
M  END
>  <CdId>
648

>  <Mol Weight>
272.382

>  <Formula>
C18H24O2

>  <LogS>
-4.84

$$$$
-6
  Marvin  04201017302D          

 16 19  0  0  0  0            999 V2000
   -2.1675   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401   -1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    0.0010    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
  4 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
M  END
>  <CdId>
67

>  <Mol Weight>
202.2506

>  <Formula>
C16H10

>  <LogS>
-6.0

$$$$
-0.43
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
   -0.7536   -0.7651    0.0000 O   0  5  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 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
    0.8055   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.0450    0.0000 I   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
M  CHG  1   1  -1
M  END
>  <CdId>
1611

>  <Mol Weight>
198.9671

>  <Formula>
C3H4IO2

>  <LogS>
-0.43

$$$$
1
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
   -1.2413   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -0.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -0.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863    1.2446    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  2  0  0  0  0
M  END
>  <CdId>
751

>  <Mol Weight>
99.1311

>  <Formula>
C5H9NO

>  <LogS>
1.0

$$$$
-4.23
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    1.9053    0.0917    0.0000 Cl  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 Cl  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 Cl  0  0  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -0.3208    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  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <CdId>
1511

>  <Mol Weight>
226.316

>  <Formula>
C4HCl5

>  <LogS>
-4.23

$$$$
-2.27
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
   -0.7985   -1.2860    0.0000 O   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
   -0.0841   -0.0485    0.0000 N   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
   -1.5130   -0.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    1.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    2.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    2.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    1.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449   -2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449   -0.8735    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
  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  END
>  <CdId>
1143

>  <Mol Weight>
225.2426

>  <Formula>
C14H11NO2

>  <LogS>
-2.27

$$$$
-3.37
  Marvin  04201017302D          

 22 24  0  0  0  0            999 V2000
    1.1210    0.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960    0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -0.5265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335   -1.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -1.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -1.2801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    2.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960    3.4880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    2.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960   -2.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105   -1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -0.6370    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
  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  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
  2 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
 16 21  4  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <CdId>
387

>  <Mol Weight>
301.2907

>  <Formula>
C16H13F2N3O

>  <LogS>
-3.37

$$$$
-2.73
  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 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
M  END
>  <CdId>
924

>  <Mol Weight>
106.594

>  <Formula>
C5H11Cl

>  <LogS>
-2.73

$$$$
-2.75
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
    0.2748   -1.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -0.8567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    0.7933    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    0.7933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686    0.3808    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1541    1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -0.8567    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
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  4  0  0  0  0
  2 12  4  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  1  10  -1
M  END
>  <CdId>
1528

>  <Mol Weight>
240.451

>  <Formula>
C6H2Cl3N2O2

>  <LogS>
-2.75

$$$$
-1.35
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
    1.7860    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 N   0  3  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
   -1.7860   -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  CHG  1   3   1
M  END
>  <CdId>
179

>  <Mol Weight>
86.1555

>  <Formula>
C5H12N

>  <LogS>
-1.35

$$$$
-3.35
  Marvin  04201017302D          

 13 12  0  0  0  0            999 V2000
   -3.1327   -0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -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
   -0.2748   -0.0952    0.0000 N   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 C   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
    0.4397    1.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -0.0952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831   -0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    0.3173    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
  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  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <CdId>
392

>  <Mol Weight>
203.345

>  <Formula>
C10H21NOS

>  <LogS>
-3.35

$$$$
-7.33
  Marvin  04201017302D          

 18 21  0  0  0  0            999 V2000
    1.6525   -1.0695    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    0.3377    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569    1.3526    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147    0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902    0.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060   -0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -0.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242   -0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -0.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771   -1.3651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    0.1861    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    1.1053    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  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 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
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <CdId>
124

>  <Mol Weight>
364.91

>  <Formula>
C12H8Cl6

>  <LogS>
-7.33

$$$$
-3.75
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
   -1.8576   -0.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -0.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -0.3025    0.0000 N   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  2  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>
1262

>  <Mol Weight>
198.2206

>  <Formula>
C12H10N2O

>  <LogS>
-3.75

$$$$
-7.21
  Marvin  04201017302D          

 18 21  0  0  0  0            999 V2000
    2.6594   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594    0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274   -0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419    0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419    1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274    1.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -1.1687    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
  6 15  4  0  0  0  0
 10 15  4  0  0  0  0
  7 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>
48

>  <Mol Weight>
228.2879

>  <Formula>
C18H12

>  <LogS>
-7.21

$$$$
-2.68
  Marvin  04201017302D          

 20 21  0  0  0  0            999 V2000
   -2.4130   -0.0508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    0.6637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    1.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150    1.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -0.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.2512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.6637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136    1.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    1.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -0.5738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -1.8113    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005   -0.9863    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  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  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
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 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  END
>  <CdId>
225

>  <Mol Weight>
380.656

>  <Formula>
C8H8Cl3N3O4S2

>  <LogS>
-2.68

$$$$
-1.76
  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 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>
389

>  <Mol Weight>
178.214

>  <Formula>
C7H6N4S

>  <LogS>
-1.76

$$$$
-0.78
  Marvin  04201017302D          

  9 10  0  0  0  0            999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    0.0000    0.0000 N   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  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
  4  8  4  0  0  0  0
  8  9  4  0  0  0  0
  1  9  4  0  0  0  0
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>
1368

>  <Mol Weight>
119.124

>  <Formula>
C6H5N3

>  <LogS>
-0.78

$$$$
-0.8
  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 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>
286

>  <Mol Weight>
100.1589

>  <Formula>
C6H12O

>  <LogS>
-0.8

$$$$
-0.83
  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 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    0.0917    0.0000 S   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  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
  8  9  2  0  0  0  0
M  END
>  <CdId>
705

>  <Mol Weight>
162.273

>  <Formula>
C6H10OS2

>  <LogS>
-0.83

$$$$
-0.52
  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 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
M  END
>  <CdId>
504

>  <Mol Weight>
88.1482

>  <Formula>
C5H12O

>  <LogS>
-0.52

$$$$
-2.82
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
    0.0000   -3.3000    0.0000 N   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
    0.7145   -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    0.0000    0.0000 S   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
    0.8250    0.0000    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    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 N   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  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  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>
969

>  <Mol Weight>
248.301

>  <Formula>
C12H12N2O2S

>  <LogS>
-2.82

$$$$
0.73
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
   -1.2375    0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2702    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.5557    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2375    0.8732    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
  3  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>
1502

>  <Mol Weight>
130.0987

>  <Formula>
C5H6O4

>  <LogS>
0.73

$$$$
-3.95
  Marvin  04201017302D          

 16 16  0  0  0  0            999 V2000
    2.1881   -3.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -3.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447   -0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    3.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    1.4695    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
  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
M  END
>  <CdId>
1508

>  <Mol Weight>
221.2955

>  <Formula>
C13H19NO2

>  <LogS>
-3.95

$$$$
-2.88
  Marvin  04201017302D          

 33 36  0  0  0  0            999 V2000
    2.2733    2.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    1.6272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    2.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -1.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -1.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    1.6272    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5428    1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552    1.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -1.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -1.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -0.4353    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.9878   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -0.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -1.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878    0.8022    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  1  0  0  0  0
 16 18  4  0  0  0  0
 11 18  4  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  8 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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 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>
82

>  <Mol Weight>
477.872

>  <Formula>
C22H22ClN2O8

>  <LogS>
-2.88

$$$$
-3.66
  Marvin  04201017302D          

 16 18  0  0  0  0            999 V2000
   -0.9836    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    1.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    0.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   -0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    0.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    0.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    0.1289    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
  4  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  1  0  0  0  0
 13 15  4  0  0  0  0
 15 16  4  0  0  0  0
  3 16  4  0  0  0  0
 10 16  4  0  0  0  0
M  END
>  <CdId>
973

>  <Mol Weight>
217.1975

>  <Formula>
C12H9O4

>  <LogS>
-3.66

$$$$
-1.3
  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 C   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 C   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>
1387

>  <Mol Weight>
114.1855

>  <Formula>
C7H14O

>  <LogS>
-1.3

$$$$
-1.86
  Marvin  04201017302D          

 10  9  0  0  0  0            999 V2000
    1.4289   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.5675    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    1.5675    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  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  1   9  -1
M  END
>  <CdId>
1273

>  <Mol Weight>
143.2035

>  <Formula>
C8H15O2

>  <LogS>
-1.86

$$$$
-0.39
  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 O   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>
315

>  <Mol Weight>
74.1216

>  <Formula>
C4H10O

>  <LogS>
-0.39

$$$$
-4.16
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    0.2292    1.1908    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    0.4763    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -0.9526    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958   -1.0632    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958    0.5868    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -0.2382    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  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <CdId>
1255

>  <Mol Weight>
248.75

>  <Formula>
C3Cl6

>  <LogS>
-4.16

$$$$
-3.705
  Marvin  04201017302D          

 28 31  0  0  0  0            999 V2000
    3.0257   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312    0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2167    1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248    0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978    0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -0.0667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -0.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158   -0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -1.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275   -1.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -1.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0306   -2.8065    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  2  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  2  0  0  0  0
 13 14  1  0  0  0  0
  8 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
 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
  4 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>
295

>  <Mol Weight>
392.4611

>  <Formula>
C22H29FO5

>  <LogS>
-3.705

$$$$
-3.08
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
   -1.0992   -0.9519    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3847   -1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -2.1894    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
    0.3298   -0.1269    0.0000 C   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
    1.7587   -0.1269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0442    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    1.5231    0.0000 Cl  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
   -1.0992   -0.1269    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  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  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  CHG  1   1  -1
M  END
>  <CdId>
1400

>  <Mol Weight>
238.475

>  <Formula>
C8H4Cl3O2

>  <LogS>
-3.08

$$$$
-5.82
  Marvin  04201017302D          

 18 18  0  0  0  0            999 V2000
   -0.7145   -2.8875    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   -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
    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 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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    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
  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  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
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  4  0  0  0  0
 15 16  1  0  0  0  0
 15 17  4  0  0  0  0
  5 17  4  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <CdId>
16

>  <Mol Weight>
331.964

>  <Formula>
C10H6Cl4O4

>  <LogS>
-5.82

$$$$
0.04
  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 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
M  END
>  <CdId>
136

>  <Mol Weight>
74.1216

>  <Formula>
C4H10O

>  <LogS>
0.04

$$$$
-6.47
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    1.1610   -2.1141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    1.1859    0.0000 Cl  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   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -0.0516    0.0000 Cl  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   -0.8766    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  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>
1013

>  <Mol Weight>
291.988

>  <Formula>
C12H6Cl4

>  <LogS>
-6.47

$$$$
0.3
  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 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
   -0.1752    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>
592

>  <Mol Weight>
99.088

>  <Formula>
C4H5NO2

>  <LogS>
0.3

$$$$
-0.29
  Marvin  04201017302D          

 15 14  0  0  0  0            999 V2000
   -1.7526    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -1.1288    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0390   -0.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491    1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -0.7467    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0228    0.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399   -0.5874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6417    0.2134    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
  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  3   5  -1  11  -1  14  -1
M  END
>  <CdId>
163

>  <Mol Weight>
215.18

>  <Formula>
C9H11O6

>  <LogS>
-0.29

$$$$
-3.18
  Marvin  04201017302D          

 10 11  0  0  0  0            999 V2000
    2.0299    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -0.6674    0.0000 S   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
  4  9  4  0  0  0  0
  9 10  4  0  0  0  0
  2 10  4  0  0  0  0
M  END
>  <CdId>
1619

>  <Mol Weight>
167.251

>  <Formula>
C7H5NS2

>  <LogS>
-3.18

$$$$
-6.57
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    0.0893   -2.8359    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -0.7734    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   -0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -0.3609    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    0.4641    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    1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    2.1141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    1.7016    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
   -1.3396    0.4641    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
  5  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>
1399

>  <Mol Weight>
291.988

>  <Formula>
C12H6Cl4

>  <LogS>
-6.57

$$$$
-6.05
  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 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
   -0.3175    0.9167    0.0000 C   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  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
M  END
>  <CdId>
415

>  <Mol Weight>
128.2551

>  <Formula>
C9H20

>  <LogS>
-6.05

$$$$
-2.39
  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 S   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  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
M  END
>  <CdId>
794

>  <Mol Weight>
98.166

>  <Formula>
C5H6S

>  <LogS>
-2.39

$$$$
-3.84
  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  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>
803

>  <Mol Weight>
86.1754

>  <Formula>
C6H14

>  <LogS>
-3.84

$$$$
-4.62
  Marvin  04201017302D          

 14 13  0  0  0  0            999 V2000
    4.5496    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145   -0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957    0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664   -0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934   -0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636   -0.7971    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0122    0.4761    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
 12 14  2  0  0  0  0
M  CHG  1  13  -1
M  END
>  <CdId>
831

>  <Mol Weight>
199.3098

>  <Formula>
C12H23O2

>  <LogS>
-4.62

$$$$
-4.43
  Marvin  04201017302D          

 23 26  0  0  0  0            999 V2000
    1.5247   -2.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -1.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218   -0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352    1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    1.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352    0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918   -0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227   -1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   -0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -1.5321    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  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  1  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <CdId>
1541

>  <Mol Weight>
314.4617

>  <Formula>
C21H30O2

>  <LogS>
-4.43

$$$$
-1.96
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
   -1.6323    1.0476    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5492    0.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2185   -0.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968   -0.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -0.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134   -0.8647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    0.4421    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  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
  6 10  4  0  0  0  0
M  CHG  1   1  -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>
171

>  <Mol Weight>
137.1161

>  <Formula>
C6H5N2O2

>  <LogS>
-1.96

$$$$
0.15
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
   -0.9281   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    0.1786    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  3  0  0  0  0
M  END
>  <CdId>
69

>  <Mol Weight>
53.0626

>  <Formula>
C3H3N

>  <LogS>
0.15

$$$$
-5.04
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.3175   -1.4667    0.0000 Br  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 Br  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 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  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>
808

>  <Mol Weight>
314.8

>  <Formula>
C6H3Br3

>  <LogS>
-5.04

$$$$
-3.55
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 I   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 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
  2  4  1  0  0  0  0
M  END
>  <CdId>
780

>  <Mol Weight>
393.7321

>  <Formula>
CHI3

>  <LogS>
-3.55

$$$$
-1.6
  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 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
    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>
343

>  <Mol Weight>
112.986

>  <Formula>
C3H6Cl2

>  <LogS>
-1.6

$$$$
-0.41
  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 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
  4  7  1  0  0  0  0
M  END
>  <CdId>
90

>  <Mol Weight>
102.1748

>  <Formula>
C6H14O

>  <LogS>
-0.41

$$$$
-3.01
  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  1  0  0  0  0
M  END
>  <CdId>
224

>  <Mol Weight>
144.2545

>  <Formula>
C9H20O

>  <LogS>
-3.01

$$$$
-1.92
  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 N   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>
1350

>  <Mol Weight>
145.1995

>  <Formula>
C7H15NO2

>  <LogS>
-1.92

$$$$
-2.28
  Marvin  04201017302D          

 10  9  0  0  0  0            999 V2000
   -1.4025   -1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    0.1429    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1650    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    1.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5716    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  1  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  1   4   1
M  END
>  <CdId>
663

>  <Mol Weight>
144.2777

>  <Formula>
C9H22N

>  <LogS>
-2.28

$$$$
0.38
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
   -0.2062    1.0717    0.0000 O   0  5  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 O   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  2   1  -1   5  -1
M  END
>  <CdId>
606

>  <Mol Weight>
88.019

>  <Formula>
C2O4

>  <LogS>
0.38

$$$$
-2.23
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
   -0.1173   -1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   -1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285   -0.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    0.8708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    2.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149    0.8708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -0.3667    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  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  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <CdId>
39

>  <Mol Weight>
198.2191

>  <Formula>
C9H14N2O3

>  <LogS>
-2.23

$$$$
-0.81
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    0.0000   -1.4289    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
    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
    1.2375   -0.7145    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
    0.0000    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2375    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
  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
  6  8  2  0  0  0  0
M  CHG  1   7  -1
M  END
>  <CdId>
582

>  <Mol Weight>
115.1503

>  <Formula>
C6H11O2

>  <LogS>
-0.81

$$$$
-0.85
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    1.5183   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    1.0828    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
M  END
>  <CdId>
1127

>  <Mol Weight>
116.2013

>  <Formula>
C7H16O

>  <LogS>
-0.85

$$$$
-1.28
  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 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>
1050

>  <Mol Weight>
107.1531

>  <Formula>
C7H9N

>  <LogS>
-1.28

$$$$
-3.66
  Marvin  04201017302D          

 21 22  0  0  0  0            999 V2000
    0.4508   -2.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -2.4260    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992   -2.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -3.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547    0.8740    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7692   -0.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742    0.8740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402    1.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527    3.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    3.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    2.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -1.6010    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  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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 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  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
 14 18  4  0  0  0  0
 11 19  4  0  0  0  0
 19 20  4  0  0  0  0
  5 20  4  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  1   9  -1
M  END
>  <CdId>
1452

>  <Mol Weight>
329.736

>  <Formula>
C12H10ClN2O5S

>  <LogS>
-3.66

$$$$
-3.15
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    0.4465    0.2578    0.0000 O   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
   -0.9824    0.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    2.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    2.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -0.9797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755   -1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -0.9797    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  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  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>
1165

>  <Mol Weight>
212.2472

>  <Formula>
C13H12N2O

>  <LogS>
-3.15

$$$$
-2.45
  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 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 S   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  1  0  0  0  0
M  END
>  <CdId>
489

>  <Mol Weight>
142.179

>  <Formula>
C5H6N2OS

>  <LogS>
-2.45

$$$$
-1.6
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
   -1.1678   -0.9578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872    0.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102    0.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910   -0.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209    0.3009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    1.5675    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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <CdId>
473

>  <Mol Weight>
158.1154

>  <Formula>
C4H6N4O3

>  <LogS>
-1.6

$$$$
-3.97
  Marvin  04201017302D          

 16 18  0  0  0  0            999 V2000
   -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
   -1.9648   -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 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
   -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
    0.8931   -0.7219    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
    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 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
    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 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
  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  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
  6 16  4  0  0  0  0
 10 16  4  0  0  0  0
M  END
>  <CdId>
1330

>  <Mol Weight>
208.2585

>  <Formula>
C14H12N2

>  <LogS>
-3.97

$$$$
-7.82
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    0.1588   -3.0250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -2.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    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  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  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>
1282

>  <Mol Weight>
360.878

>  <Formula>
C12H4Cl6

>  <LogS>
-7.82

$$$$
-2.33
  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 N   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>
424

>  <Mol Weight>
179.2157

>  <Formula>
C10H13NO2

>  <LogS>
-2.33

$$$$
-3.89
  Marvin  04201017302D          

 23 25  0  0  0  0            999 V2000
    1.9260    1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -1.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319    1.2196    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6464   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   -1.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319   -1.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -1.2554    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  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  1  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
 15 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 12 22  4  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  1  14  -1
M  END
>  <CdId>
1216

>  <Mol Weight>
308.3279

>  <Formula>
C19H16O4

>  <LogS>
-3.89

$$$$
-4.57
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.2858   -1.6500    0.0000 Cl  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 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
    0.2858    1.6500    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
   -1.1432    0.8250    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
   -1.1432   -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  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
  9 10  1  0  0  0  0
M  END
>  <CdId>
935

>  <Mol Weight>
215.892

>  <Formula>
C6H2Cl4

>  <LogS>
-4.57

$$$$
-1.47
  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    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  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>
643

>  <Mol Weight>
127.141

>  <Formula>
C5H3O2S

>  <LogS>
-1.47

$$$$
0.52
  Marvin  04201017302D          

  6  6  0  0  0  0            999 V2000
   -1.2723    0.0000    0.0000 N   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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    0.6674    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
  2  6  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>
911

>  <Mol Weight>
84.08

>  <Formula>
C2H4N4

>  <LogS>
0.52

$$$$
0.81
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.7794   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    1.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3640    1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    0.3000    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
  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
  5 11  1  0  0  0  0
M  CHG  1   9   1
M  END
>  <CdId>
129

>  <Mol Weight>
156.2023

>  <Formula>
C8H14NO2

>  <LogS>
0.81

$$$$
-1.4
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.1633   -0.1013    0.0000 C   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 C   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 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
  7  8  1  0  0  0  0
M  END
>  <CdId>
1154

>  <Mol Weight>
116.2013

>  <Formula>
C7H16O

>  <LogS>
-1.4

$$$$
-6.01
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
   -1.3337   -2.0900    0.0000 Cl  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   -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
    0.0953    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
    1.5242    2.0350    0.0000 Cl  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
   -0.6192    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
  6  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>
55

>  <Mol Weight>
257.543

>  <Formula>
C12H7Cl3

>  <LogS>
-6.01

$$$$
1.34
  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  1  0  0  0  0
M  END
>  <CdId>
1405

>  <Mol Weight>
46.0684

>  <Formula>
C2H6O

>  <LogS>
1.34

$$$$
0.64
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
    1.1991   -1.5151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508   -0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930   -1.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -0.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    1.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    1.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -0.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781   -0.5440    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
  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
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <CdId>
1185

>  <Mol Weight>
180.1559

>  <Formula>
C6H12O6

>  <LogS>
0.64

$$$$
-2.71
  Marvin  04201017302D          

 19 19  0  0  0  0            999 V2000
    0.1504   -4.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -3.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -3.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785   -1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785   -1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785    0.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504    0.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5836    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1504    2.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504    3.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    2.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    3.8211    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
  7 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  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  1  15   1
M  END
>  <CdId>
1418

>  <Mol Weight>
266.356

>  <Formula>
C15H24NO3

>  <LogS>
-2.71

$$$$
-1.5
  Marvin  04201017302D          

  9  8  0  0  0  0            999 V2000
    2.1829    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -0.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    0.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829    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
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <CdId>
2

>  <Mol Weight>
191.076

>  <Formula>
C4H8Cl2O2S

>  <LogS>
-1.5

$$$$
0.06
  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 N   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 N   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  END
>  <CdId>
1512

>  <Mol Weight>
146.1493

>  <Formula>
C7H6N4

>  <LogS>
0.06

$$$$
-2.16
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
   -0.1191   -2.1312    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5954   -1.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -2.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -0.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    1.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    0.3438    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  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
M  CHG  1   1  -1
M  END
>  <CdId>
1527

>  <Mol Weight>
185.584

>  <Formula>
C8H6ClO3

>  <LogS>
-2.16

$$$$
-4.31
  Marvin  04201017302D          

 17 17  0  0  0  0            999 V2000
    1.6270   -0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -0.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -1.4736    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -2.1881    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040   -1.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040   -2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250   -1.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250   -0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -0.2361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250    2.2389    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0394    2.6514    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3895    2.6514    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
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  CHG  2  15   1  16  -1
M  END
>  <CdId>
1295

>  <Mol Weight>
297.653

>  <Formula>
C8H9ClNO5PS

>  <LogS>
-4.31

$$$$
-6.57
  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  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
  2 11  1  0  0  0  0
M  END
>  <CdId>
1630

>  <Mol Weight>
152.2765

>  <Formula>
C11H20

>  <LogS>
-6.57

$$$$
0.49
  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 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
    0.0000    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 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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
M  CHG  1   4   1
M  END
>  <CdId>
526

>  <Mol Weight>
115.1967

>  <Formula>
C6H15N2

>  <LogS>
0.49

$$$$
-0.62
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
   -0.2126   -2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -1.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944    0.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -0.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126    0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845    2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    2.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -0.7979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   -0.7979    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
  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
  7 14  4  0  0  0  0
  2 14  4  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <CdId>
1334

>  <Mol Weight>
204.2484

>  <Formula>
C11H14N3O

>  <LogS>
-0.62

$$$$
-2.32
  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  1  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <CdId>
1267

>  <Mol Weight>
154.2493

>  <Formula>
C10H18O

>  <LogS>
-2.32

$$$$
-3.29
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    3.1754   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465    0.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259   -1.0083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    0.6417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384   -0.0728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134    1.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    1.0542    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  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
  3 14  1  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
 15 18  2  0  0  0  0
M  END
>  <CdId>
1215

>  <Mol Weight>
289.739

>  <Formula>
C10H12ClN3O3S

>  <LogS>
-3.29

$$$$
-1.09
  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 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
M  END
>  <CdId>
1034

>  <Mol Weight>
108.965

>  <Formula>
C2H5Br

>  <LogS>
-1.09

$$$$
-1.95
  Marvin  04201017302D          

 19 21  0  0  0  0            999 V2000
    1.2337   -2.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482   -1.4915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482   -0.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -0.2540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -0.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -0.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503   -1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -1.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    1.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    1.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654    2.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416    2.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    1.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724    1.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724    0.1431    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
  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
  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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <CdId>
451

>  <Mol Weight>
266.2533

>  <Formula>
C11H14N4O4

>  <LogS>
-1.95

$$$$
-1.07
  Marvin  04201017302D          

 15 15  0  0  0  0            999 V2000
   -0.3811   -1.8700    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3334   -1.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955   -0.6325    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0955   -1.4575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8100   -0.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334    1.8425    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3811    2.2550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0479    2.2550    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
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  5   1  -1  10   1  11  -1  13   1  14  -1
M  END
>  <CdId>
904

>  <Mol Weight>
211.1085

>  <Formula>
C7H3N2O6

>  <LogS>
-1.07

$$$$
-0.62
  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 N   0  3  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  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  CHG  2   4   1   5  -1
M  END
>  <CdId>
401

>  <Mol Weight>
89.0932

>  <Formula>
C3H7NO2

>  <LogS>
-0.62

$$$$
-3.69
  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  2  0  0  0  0
M  END
>  <CdId>
11

>  <Mol Weight>
286.4085

>  <Formula>
C19H26O2

>  <LogS>
-3.69

$$$$
-3.12
  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 N   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 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 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  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>
71

>  <Mol Weight>
175.991

>  <Formula>
C4H4BrN2O

>  <LogS>
-3.12

$$$$
-2.58
  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 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>
275

>  <Mol Weight>
142.2386

>  <Formula>
C9H18O

>  <LogS>
-2.58

$$$$
-1.52
  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 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
  3  8  4  0  0  0  0
  8  9  4  0  0  0  0
  1  9  4  0  0  0  0
M  STY  1   1 DAT
M  SAL   1  1   9
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>
883

>  <Mol Weight>
117.1479

>  <Formula>
C8H7N

>  <LogS>
-1.52

$$$$
-0.4
  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 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>
359

>  <Mol Weight>
136.128

>  <Formula>
C7H6NO2

>  <LogS>
-0.4

$$$$
-2.39
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.6252   -1.5984    0.0000 Cl  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  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>
618

>  <Mol Weight>
126.583

>  <Formula>
C7H7Cl

>  <LogS>
-2.39

$$$$
-4.48
  Marvin  04201017302D          

  9  9  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
    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
   -0.7145    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  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>
115

>  <Mol Weight>
181.447

>  <Formula>
C6H3Cl3

>  <LogS>
-4.48

$$$$
-6.96
  Marvin  04201017302D          

 28 28  0  0  0  0            999 V2000
    3.7510   -4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -3.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -2.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510   -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 O   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
    0.1786   -0.5156    0.0000 O   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
    1.6076    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    2.3719    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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    1.1344    0.0000 O   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
   -2.6793    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8227    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5371    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
  5  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  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  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <CdId>
1470

>  <Mol Weight>
390.5561

>  <Formula>
C24H38O4

>  <LogS>
-6.96

$$$$
0.96
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
   -0.4125    0.7145    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
    0.8250    0.0000    0.0000 N   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>
1384

>  <Mol Weight>
60.0553

>  <Formula>
CH4N2O

>  <LogS>
0.96

$$$$
-0.17
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.1299   -1.7250    0.0000 O   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
    0.8444   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.3375    0.0000 C   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
    0.1299    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.5750    0.0000 O   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    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.9000    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
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <CdId>
1427

>  <Mol Weight>
164.1565

>  <Formula>
C6H12O5

>  <LogS>
-0.17

$$$$
-4.4
  Marvin  04201017302D          

 11 12  0  0  0  0            999 V2000
    1.9486   -0.7500    0.0000 Br  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>
538

>  <Mol Weight>
207.067

>  <Formula>
C10H7Br

>  <LogS>
-4.4

$$$$
-8.06
  Marvin  04201017302D          

 18 21  0  0  0  0            999 V2000
   -2.5006   -1.0313    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
   -1.0717   -1.0313    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
   -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
    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
    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    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
    1.0717    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    1.0312    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  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
 10 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
  4 18  4  0  0  0  0
  9 18  4  0  0  0  0
M  END
>  <CdId>
1225

>  <Mol Weight>
228.2879

>  <Formula>
C18H12

>  <LogS>
-8.06

$$$$
-4.74
  Marvin  04201017302D          

 22 25  0  0  0  0            999 V2000
   -0.9743    3.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    2.3625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6887    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    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
   -0.2598    1.1250    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
    0.4547   -0.1125    0.0000 N   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
   -0.9743   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -1.7625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    1.9500    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  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
 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
  8 21  1  0  0  0  0
 16 21  4  0  0  0  0
  6 22  1  0  0  0  0
  2 22  1  0  0  0  0
M  CHG  1   2   1
M  END
>  <CdId>
774

>  <Mol Weight>
311.464

>  <Formula>
C19H23N2S

>  <LogS>
-4.74

$$$$
-2.57
  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 N   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
    0.3062   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -0.4125    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 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  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  4  0  0  0  0
  8 14  4  0  0  0  0
M  END
>  <CdId>
492

>  <Mol Weight>
214.649

>  <Formula>
C9H11ClN2O2

>  <LogS>
-2.57

$$$$
-2.35
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.0000   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1031    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  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>
139

>  <Mol Weight>
102.1332

>  <Formula>
C8H6

>  <LogS>
-2.35

$$$$
-2.54
  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  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <CdId>
756

>  <Mol Weight>
70.1329

>  <Formula>
C5H10

>  <LogS>
-2.54

$$$$
-3.08
  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 Br  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>
689

>  <Mol Weight>
214.059

>  <Formula>
C8H8BrNO

>  <LogS>
-3.08

$$$$
-4.13
  Marvin  04201017302D          

 34 37  0  0  0  0            999 V2000
    3.8229   -1.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -1.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -2.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -1.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0119   -2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0980   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1926   -0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4301    0.7012    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
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  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
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 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
 10 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <CdId>
296

>  <Mol Weight>
478.5072

>  <Formula>
C25H31FO8

>  <LogS>
-4.13

$$$$
-3.66
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.8250   -0.9075    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
   -0.8250   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7325    0.0000 C   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>
574

>  <Mol Weight>
134.2182

>  <Formula>
C10H14

>  <LogS>
-3.66

$$$$
-8.19
  Marvin  04201017302D          

 20 24  0  0  0  0            999 V2000
   -2.6435   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -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
   -1.2146   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -1.3200    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
    0.9288   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -0.9075    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
    2.3578    0.3300    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
    1.6433    1.5675    0.0000 C   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
    0.2143    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9288    0.3300    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
  4 18  4  0  0  0  0
 18 19  4  0  0  0  0
  8 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
M  END
>  <CdId>
234

>  <Mol Weight>
252.3093

>  <Formula>
C20H12

>  <LogS>
-8.19

$$$$
-1.47
  Marvin  04201017302D          

  4  3  0  0  0  0            999 V2000
   -0.4125    0.7145    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
    0.8250    0.0000    0.0000 F   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>
1370

>  <Mol Weight>
86.468

>  <Formula>
CHClF2

>  <LogS>
-1.47

$$$$
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 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 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>
1166

>  <Mol Weight>
74.0785

>  <Formula>
C3H6O2

>  <LogS>
0.52

$$$$
-1.96
  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 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
M  END
>  <CdId>
327

>  <Mol Weight>
92.567

>  <Formula>
C4H9Cl

>  <LogS>
-1.96

$$$$
-4.3
  Marvin  04201017302D          

 20 22  0  0  0  0            999 V2000
   -1.8219    2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074    2.4544    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1074    3.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -0.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219   -0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219   -1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -1.6706    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0360   -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
  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
M  CHG  1   2   1
M  END
>  <CdId>
1475

>  <Mol Weight>
285.427

>  <Formula>
C17H21N2S

>  <LogS>
-4.3

$$$$
-1.96
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.1299   -2.1000    0.0000 N   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
    0.8444   -0.8625    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
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    0.1299    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    1.6125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8444    1.6125    0.0000 O   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
   -0.5846   -0.8625    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
  6  8  2  0  0  0  0
  5  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
M  CHG  1   7  -1
M  END
>  <CdId>
990

>  <Mol Weight>
152.1274

>  <Formula>
C7H6NO3

>  <LogS>
-1.96

$$$$
-1.64
  Marvin  04201017302D          

  5  4  0  0  0  0            999 V2000
   -1.4644    0.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    0.0793    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  3  0  0  0  0
M  END
>  <CdId>
818

>  <Mol Weight>
68.117

>  <Formula>
C5H8

>  <LogS>
-1.64

$$$$
-1.34
  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 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>
1076

>  <Mol Weight>
102.1748

>  <Formula>
C6H14O

>  <LogS>
-1.34

$$$$
-0.6
  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  2  0  0  0  0
M  END
>  <CdId>
393

>  <Mol Weight>
100.1589

>  <Formula>
C6H12O

>  <LogS>
-0.6

$$$$
-2.86
  Marvin  04201017302D          

 21 22  0  0  0  0            999 V2000
   -0.2382   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -1.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.7857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -0.7857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    1.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    0.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -0.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -0.3732    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  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
  5 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  4  0  0  0  0
  3 19  4  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <CdId>
947

>  <Mol Weight>
290.3177

>  <Formula>
C14H18N4O3

>  <LogS>
-2.86

$$$$
0.96
  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 N   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>
264

>  <Mol Weight>
110.1338

>  <Formula>
C6H8NO

>  <LogS>
0.96

$$$$
-1.6
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
   -0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    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
  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
M  END
>  <CdId>
321

>  <Mol Weight>
164.2044

>  <Formula>
C9H12N2O

>  <LogS>
-1.6

$$$$
-8.8
  Marvin  04201017302D          

 20 24  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
   -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
   -1.4289   -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
    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   -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
 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
 17 19  4  0  0  0  0
  3 19  4  0  0  0  0
  7 19  4  0  0  0  0
 16 20  4  0  0  0  0
  8 20  4  0  0  0  0
 12 20  4  0  0  0  0
M  END
>  <CdId>
920

>  <Mol Weight>
252.3093

>  <Formula>
C20H12

>  <LogS>
-8.8

$$$$
0.48
  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 O   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 O   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>
214

>  <Mol Weight>
76.0944

>  <Formula>
C3H8O2

>  <LogS>
0.48

$$$$
-1.04
  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 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
  6  7  1  0  0  0  0
M  END
>  <CdId>
1356

>  <Mol Weight>
102.1748

>  <Formula>
C6H14O

>  <LogS>
-1.04

$$$$
-0.89
  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 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
M  END
>  <CdId>
720

>  <Mol Weight>
129.384

>  <Formula>
CH2BrCl

>  <LogS>
-0.89

$$$$
-5.68
  Marvin  04201017302D          

 20 19  0  0  0  0            999 V2000
    6.7206    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925   -0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    0.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363   -0.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081    0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481   -0.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482    0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763    0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0043   -0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4605   -0.8051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.1325    0.4559    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
 18 20  2  0  0  0  0
M  CHG  1  19  -1
M  END
>  <CdId>
379

>  <Mol Weight>
283.4693

>  <Formula>
C18H35O2

>  <LogS>
-5.68

$$$$
-2.71
  Marvin  04201017302D          

 11 10  0  0  0  0            999 V2000
    3.3125    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.3000    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
   -0.2598   -0.3000    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
   -0.9743    0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -0.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177   -0.3000    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  1  0  0  0  0
M  END
>  <CdId>
1044

>  <Mol Weight>
158.238

>  <Formula>
C9H18O2

>  <LogS>
-2.71

$$$$
-2.73
  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  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <CdId>
1275

>  <Mol Weight>
70.1329

>  <Formula>
C5H10

>  <LogS>
-2.73

$$$$
-4.85
  Marvin  04201017302D          

 15 16  0  0  0  0            999 V2000
    0.8574   -2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -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
    0.1429   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.3300    0.0000 O   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
    0.1429    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    2.1450    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
    0.1429   -1.5675    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  1  0  0  0  0
 12 14  4  0  0  0  0
  8 14  4  0  0  0  0
  6 15  4  0  0  0  0
  2 15  4  0  0  0  0
M  END
>  <CdId>
1075

>  <Mol Weight>
198.2604

>  <Formula>
C14H14O

>  <LogS>
-4.85

$$$$
0.07
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.6252   -1.5984    0.0000 N   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>
1021

>  <Mol Weight>
108.1411

>  <Formula>
C6H8N2

>  <LogS>
0.07

$$$$
0.35
  Marvin  04201017302D          

 12 12  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
    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
    1.4289    0.8250    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
    0.0000    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
   -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
   -1.4289   -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
  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>
311

>  <Mol Weight>
180.1559

>  <Formula>
C6H12O6

>  <LogS>
0.35

$$$$
-0.4
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
   -1.6447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    0.6674    0.0000 N   0  5  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  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
M  CHG  1   8  -1
M  END
>  <CdId>
1241

>  <Mol Weight>
113.0516

>  <Formula>
C3HN2O3

>  <LogS>
-0.4

$$$$
-4
  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  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
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <CdId>
1599

>  <Mol Weight>
136.234

>  <Formula>
C10H16

>  <LogS>
-4.0

$$$$
-1.15
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    1.6076    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.2062    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 O   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
   -0.1234   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.6188    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
  5  8  1  0  0  0  0
M  END
>  <CdId>
1046

>  <Mol Weight>
116.2013

>  <Formula>
C7H16O

>  <LogS>
-1.15

$$$$
-1.63
  Marvin  04201017302D          

 11 12  0  0  0  0            999 V2000
    2.2716   -0.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    0.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -0.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282   -0.7125    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  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  4  0  0  0  0
 10 11  4  0  0  0  0
  3 11  4  0  0  0  0
M  END
>  <CdId>
522

>  <Mol Weight>
150.1314

>  <Formula>
C8H6O3

>  <LogS>
-1.63

$$$$
-6.9
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
   -1.1908   -1.5125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -0.2750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.2750    0.0000 C   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
    0.2382    0.9625    0.0000 C   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
   -0.4763    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    3.0250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.9625    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
    0.2382   -1.5125    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
    1.6671   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -0.2750    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  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  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  END
>  <CdId>
1309

>  <Mol Weight>
318.025

>  <Formula>
C14H8Cl4

>  <LogS>
-6.9

$$$$
-7.43
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
   -1.2608   -0.7279    0.0000 Cl  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
    0.8826   -1.9654    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
    0.1681   -0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971    0.0971    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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 Cl  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
   -1.2608    1.7471    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    0.0971    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  1  0  0  0  0
  9 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
  8 16  4  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <CdId>
1333

>  <Mol Weight>
326.433

>  <Formula>
C12H5Cl5

>  <LogS>
-7.43

$$$$
-4.73
  Marvin  04201017302D          

 15 17  0  0  0  0            999 V2000
    1.3337   -1.5400    0.0000 O   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 C   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 C   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  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
  2 15  4  0  0  0  0
  6 15  4  0  0  0  0
M  END
>  <CdId>
754

>  <Mol Weight>
194.2286

>  <Formula>
C14H10O

>  <LogS>
-4.73

$$$$
-2.59
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
   -1.5668   -0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327    0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -0.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272    0.6259    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  4  0  0  0  0
  3  7  4  0  0  0  0
M  END
>  <CdId>
785

>  <Mol Weight>
112.193

>  <Formula>
C6H8S

>  <LogS>
-2.59

$$$$
-0.2
  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  1  0  0  0  0
M  END
>  <CdId>
1513

>  <Mol Weight>
88.1482

>  <Formula>
C5H12O

>  <LogS>
-0.2

$$$$
-2.78
  Marvin  04201017302D          

 18 20  0  0  0  0            999 V2000
    2.6197   -0.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.9625    0.0000 C   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
   -0.2382    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    1.7875    0.0000 O   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
   -1.6671    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -0.2750    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
   -0.2382   -1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.5125    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
  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
  5 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>
1245

>  <Mol Weight>
240.2109

>  <Formula>
C14H8O4

>  <LogS>
-2.78

$$$$
-2.73
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
   -0.5716   -1.4025    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -0.1650    0.0000 I   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
M  CHG  1   1  -1
M  END
>  <CdId>
79

>  <Mol Weight>
247.0099

>  <Formula>
C7H4IO2

>  <LogS>
-2.73

$$$$
-2.19
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.5001   -1.7738    0.0000 N   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>
788

>  <Mol Weight>
138.124

>  <Formula>
C6H6N2O2

>  <LogS>
-2.19

$$$$
-1.3
  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 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>
244

>  <Mol Weight>
62.498

>  <Formula>
C2H3Cl

>  <LogS>
-1.3

$$$$
-5.65
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    0.1299   -1.7250    0.0000 Cl  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
    0.8444   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.5750    0.0000 Cl  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    0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.9000    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
  8 10  4  0  0  0  0
  2 10  4  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <CdId>
1606

>  <Mol Weight>
250.337

>  <Formula>
C6HCl5

>  <LogS>
-5.65

$$$$
-0.38
  Marvin  04201017302D          

  8  8  0  0  0  0            999 V2000
    0.0000   -1.6500    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 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 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
   -0.7145   -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>
1002

>  <Mol Weight>
108.1411

>  <Formula>
C6H8N2

>  <LogS>
-0.38

$$$$
-2.93
  Marvin  04201017302D          

 26 27  0  0  0  0            999 V2000
   -0.0983   -2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -1.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -0.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451    1.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451    1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    2.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    3.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983    2.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    1.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983    0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983   -0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142    0.5442    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8128   -0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272   -1.8203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417   -1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417   -0.5828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -2.6453    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6707   -1.4078    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  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 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
 24 26  2  0  0  0  0
M  CHG  2  18   1  25  -1
M  END
>  <CdId>
1134

>  <Mol Weight>
379.363

>  <Formula>
C14H25N3O9

>  <LogS>
-2.93

$$$$
-0.42
  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 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>
559

>  <Mol Weight>
108.1411

>  <Formula>
C6H8N2

>  <LogS>
-0.42

$$$$
-1.55
  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 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  1   1  -1
M  END
>  <CdId>
1192

>  <Mol Weight>
121.1134

>  <Formula>
C7H5O2

>  <LogS>
-1.55

$$$$
-3.71
  Marvin  04201017302D          

 27 29  0  0  0  0            999 V2000
   -1.0173   -3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567   -2.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -1.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398   -1.3136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -2.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736   -1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298   -1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836   -0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -1.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836    1.1246    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3836    1.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    2.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    3.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    3.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816    4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366    3.6720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981    0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -0.1129    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
  5 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
 12 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  1  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
 21 25  4  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 27  1  0  0  0  0
M  CHG  1  18   1
M  END
>  <CdId>
996

>  <Mol Weight>
387.559

>  <Formula>
C22H31N2O2S

>  <LogS>
-3.71

$$$$
-2
  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 C   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 O   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>
1298

>  <Mol Weight>
130.1849

>  <Formula>
C7H14O2

>  <LogS>
-2.0

$$$$
1.39
  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 N   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>
1389

>  <Mol Weight>
41.0519

>  <Formula>
C2H3N

>  <LogS>
1.39

$$$$
-1.55
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
   -1.6671   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -1.5125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9526   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -2.3375    0.0000 C   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
   -0.2382   -1.1000    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
   -0.9526    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.1375    0.0000 N   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    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    2.6125    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
   -0.2382    1.3750    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  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
  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  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
M  CHG  1   2   1
M  END
>  <CdId>
684

>  <Mol Weight>
247.3559

>  <Formula>
C15H23N2O

>  <LogS>
-1.55

$$$$
-4.93
  Marvin  04201017302D          

 22 23  0  0  0  0            999 V2000
    2.0438    0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -0.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    0.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    0.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    3.3974    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -2.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -3.2026    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -1.1401    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
  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
  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  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
M  END
>  <CdId>
1358

>  <Mol Weight>
428.115

>  <Formula>
C17H16Br2O3

>  <LogS>
-4.93

$$$$
-2.55
  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 C   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>
117

>  <Mol Weight>
213.638

>  <Formula>
C10H10ClO3

>  <LogS>
-2.55

$$$$
-3.59
  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  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  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
  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>
1178

>  <Mol Weight>
306.4397

>  <Formula>
C19H30O3

>  <LogS>
-3.59

$$$$
-0.7
  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 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>
331

>  <Mol Weight>
128.556

>  <Formula>
C6H5ClO

>  <LogS>
-0.7

$$$$
-4.24
  Marvin  04201017302D          

 10 10  0  0  0  0            999 V2000
    0.5001   -1.3613    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    1.1138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -0.9487    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
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
M  END
>  <CdId>
916

>  <Mol Weight>
172.011

>  <Formula>
C7H3Cl2N

>  <LogS>
-4.24

$$$$
-4.55
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
    0.8793   -2.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -1.5548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -0.3173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    0.9202    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.9202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    0.9202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -0.3173    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
  9 13  4  0  0  0  0
  4 13  4  0  0  0  0
M  END
>  <CdId>
1266

>  <Mol Weight>
201.657

>  <Formula>
C7H12ClN5

>  <LogS>
-4.55

$$$$
-7.32
  Marvin  04201017302D          

 30 35  0  0  0  0            999 V2000
    2.0623    0.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522   -1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727   -0.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288   -0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    0.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    1.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0975    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381    0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423   -0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673   -0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.2328    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  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
 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 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
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <CdId>
1246

>  <Mol Weight>
414.6206

>  <Formula>
C27H42O3

>  <LogS>
-7.32

$$$$
-2.63
  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 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>
1212

>  <Mol Weight>
106.594

>  <Formula>
C5H11Cl

>  <LogS>
-2.63

$$$$
0.76
  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 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
M  END
>  <CdId>
821

>  <Mol Weight>
79.0999

>  <Formula>
C5H5N

>  <LogS>
0.76

$$$$
0
  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  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>
287

>  <Mol Weight>
94.1112

>  <Formula>
C6H6O

>  <LogS>
0.0

$$$$
-3.46
  Marvin  04201017302D          

 17 17  0  0  0  0            999 V2000
   -0.4975   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632   -1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    0.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507    1.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    1.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    2.7229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783    1.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927    0.2479    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  2  0  0  0  0
  6 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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <CdId>
308

>  <Mol Weight>
254.349

>  <Formula>
C12H18N2O2S

>  <LogS>
-3.46

$$$$
-2.72
  Marvin  04201017302D          

  6  5  0  0  0  0            999 V2000
   -0.2062    1.0717    0.0000 Br  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 Br  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 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.3572    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
  4  6  1  0  0  0  0
M  END
>  <CdId>
931

>  <Mol Weight>
345.653

>  <Formula>
C2H2Br4

>  <LogS>
-2.72

$$$$
-1.39
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
   -0.2118   -1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   -0.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388   -1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340   -0.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    0.9695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    2.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    0.9695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239   -0.2680    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  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  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <CdId>
718

>  <Mol Weight>
184.1925

>  <Formula>
C8H12N2O3

>  <LogS>
-1.39

$$$$
-9.16
  Marvin  04201017302D          

 20 21  0  0  0  0            999 V2000
   -1.0003   -2.3925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.9075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    0.0825    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -1.5675    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -0.3300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    1.3200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    2.1450    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    1.3200    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  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
  4 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  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>
1550

>  <Mol Weight>
429.768

>  <Formula>
C12H2Cl8

>  <LogS>
-9.16

$$$$
-7.44
  Marvin  04201017302D          

 20 23  0  0  0  0            999 V2000
   -0.3215    1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    1.0106    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -0.6394    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  4  0  0  0  0
  3  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
 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
M  END
>  <CdId>
437

>  <Mol Weight>
276.76

>  <Formula>
C19H13Cl

>  <LogS>
-7.44

$$$$
-0.68
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.5557   -2.1542    0.0000 O   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 N   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  2  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>
105

>  <Mol Weight>
121.1366

>  <Formula>
C7H7NO

>  <LogS>
-0.68

$$$$
-3.13
  Marvin  04201017302D          

 18 18  0  0  0  0            999 V2000
    2.1037   -2.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -2.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -1.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -0.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    1.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -0.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    0.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    0.3438    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
  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  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
 17 18  2  0  0  0  0
M  END
>  <CdId>
1203

>  <Mol Weight>
246.2586

>  <Formula>
C14H14O4

>  <LogS>
-3.13

$$$$
-1.62
  Marvin  04201017302D          

 12 11  0  0  0  0            999 V2000
   -1.4353   -0.4917    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    0.8196    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889    1.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    0.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   -1.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520   -1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359    0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.3278    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
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <CdId>
1546

>  <Mol Weight>
208.085

>  <Formula>
C8H11Cl2NO

>  <LogS>
-1.62

$$$$
-1.39
  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 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
    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>
1257

>  <Mol Weight>
148.1156

>  <Formula>
C8H4O3

>  <LogS>
-1.39

$$$$
-4.17
  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 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   -0.1031    0.0000 C   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 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    1.1344    0.0000 C   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 C   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>
364

>  <Mol Weight>
156.2237

>  <Formula>
C12H12

>  <LogS>
-4.17

$$$$
-1.92
  Marvin  04201017302D          

 11 11  0  0  0  0            999 V2000
    1.0392   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -1.8375    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
    1.0392   -0.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -0.6000    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
    0.3248    0.6375    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    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    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  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
M  END
>  <CdId>
66

>  <Mol Weight>
149.1897

>  <Formula>
C9H11NO

>  <LogS>
-1.92

$$$$
-4.77
  Marvin  04201017302D          

 17 17  0  0  0  0            999 V2000
    1.6391   -3.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -2.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246   -2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246   -1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101   -1.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246   -0.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043    2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043    3.2029    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    2.3779    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    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  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  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  1  0  0  0  0
 15 17  4  0  0  0  0
 10 17  4  0  0  0  0
M  END
>  <CdId>
741

>  <Mol Weight>
275.174

>  <Formula>
C12H16Cl2N2O

>  <LogS>
-4.77

$$$$
-5.84
  Marvin  04201017302D          

 15 17  0  0  0  0            999 V2000
    2.6674   -0.7700    0.0000 Cl  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 O   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 O   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  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 14  4  0  0  0  0
 14 15  4  0  0  0  0
  2 15  4  0  0  0  0
M  END
>  <CdId>
1342

>  <Mol Weight>
218.636

>  <Formula>
C12H7ClO2

>  <LogS>
-5.84

$$$$
-2.93
  Marvin  04201017302D          

 19 21  0  0  0  0            999 V2000
   -3.3091   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -0.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657    0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657    1.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -0.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922   -0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    0.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922    0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    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
  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  4  0  0  0  0
  3  9  4  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  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
 17 18  4  0  0  0  0
  7 18  4  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <CdId>
823

>  <Mol Weight>
259.2341

>  <Formula>
C14H11O5

>  <LogS>
-2.93

$$$$
-1.57
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.0000   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6417    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    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0083    0.0000 O   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    0.5958    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   -0.6417    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
M  END
>  <CdId>
461

>  <Mol Weight>
142.583

>  <Formula>
C7H7ClO

>  <LogS>
-1.57

$$$$
-2.17
  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  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>
1472

>  <Mol Weight>
236.267

>  <Formula>
C12H16N2O3

>  <LogS>
-2.17

$$$$
-3.78
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
    1.1511   -2.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656   -1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656   -0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366   -0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -0.1604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    0.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    2.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068    0.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068   -0.1604    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4213    1.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366   -1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -1.8104    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
 14 16  2  0  0  0  0
  6 17  4  0  0  0  0
  2 17  4  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  1  15  -1
M  END
>  <CdId>
1285

>  <Mol Weight>
240.2772

>  <Formula>
C15H14NO2

>  <LogS>
-3.78

$$$$
-2.36
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
   -1.6992   -1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185   -0.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    0.2501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428    0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -0.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831   -0.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895    0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937    0.5685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    0.4278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.1953    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.8596   -0.3398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246    0.7303    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
  5  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
 10 13  2  0  0  0  0
M  CHG  1  11  -1
M  END
>  <CdId>
1024

>  <Mol Weight>
221.237

>  <Formula>
C4H5N4O3S2

>  <LogS>
-2.36

$$$$
-4.21
  Marvin  04201017302D          

 16 17  0  0  0  0            999 V2000
    1.6522   -0.9023    0.0000 I   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>
26

>  <Mol Weight>
323.1291

>  <Formula>
C13H10INO

>  <LogS>
-4.21

$$$$
-2.47
  Marvin  04201017302D          

 12 12  0  0  0  0            999 V2000
    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 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
    1.8457    0.7219    0.0000 Cl  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
   -0.2977    0.3094    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
   -1.7266    0.3094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0122    1.5469    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
   -1.0122   -0.9281    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
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  4  0  0  0  0
  2 11  4  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  1   9  -1
M  END
>  <CdId>
1447

>  <Mol Weight>
205.018

>  <Formula>
C7H4Cl2NO2

>  <LogS>
-2.47

$$$$
-6.36
  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  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  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>
1079

>  <Mol Weight>
318.025

>  <Formula>
C14H8Cl4

>  <LogS>
-6.36

$$$$
-3.95
  Marvin  04201017302D          

 17 18  0  0  0  0            999 V2000
    1.4289   -1.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6985    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6985    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6015    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  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
 15 16  4  0  0  0  0
 10 16  4  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <CdId>
335

>  <Mol Weight>
269.123

>  <Formula>
C13H10Cl2O2

>  <LogS>
-3.95

$$$$
-3.4
  Marvin  04201017302D          

 13 12  0  0  0  0            999 V2000
   -2.9678   -0.9519    0.0000 O   0  5  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
   -3.6823    0.2856    0.0000 O   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
   -1.5389   -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
   -0.1099   -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
    1.3190   -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
    2.7480   -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
    4.1769   -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  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
M  CHG  1   1  -1
M  END
>  <CdId>
51

>  <Mol Weight>
183.2674

>  <Formula>
C11H19O2

>  <LogS>
-3.4

$$$$
-0.85
  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 N   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>
81

>  <Mol Weight>
107.1531

>  <Formula>
C7H9N

>  <LogS>
-0.85

$$$$
-2.7
  Marvin  04201017302D          

 14 13  0  0  0  0            999 V2000
    4.5496    0.0267    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8145   -0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957    0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664   -0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934   -0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636   -0.7971    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0122    0.4761    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
 12 14  2  0  0  0  0
M  CHG  2   1   1  13  -1
M  END
>  <CdId>
1324

>  <Mol Weight>
201.3058

>  <Formula>
C11H23NO2

>  <LogS>
-2.7

$$$$
-1.32
  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
   -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  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <CdId>
1189

>  <Mol Weight>
185.845

>  <Formula>
C2H2Br2

>  <LogS>
-1.32

$$$$
-8.6
  Marvin  04201017302D          

 18 19  0  0  0  0            999 V2000
   -1.2702   -2.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -0.5500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    0.2750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    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  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  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>
1222

>  <Mol Weight>
360.878

>  <Formula>
C12H4Cl6

>  <LogS>
-8.6

$$$$
-2.78
  Marvin  04201017302D          

  7  7  0  0  0  0            999 V2000
    0.0000   -1.4143    0.0000 I   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>
976

>  <Mol Weight>
204.0084

>  <Formula>
C6H5I

>  <LogS>
-2.78

$$$$
-11.62
  Marvin  04201017302D          

 22 23  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
    1.4289   -2.0625    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
    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
   -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
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    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
    1.4289    0.4125    0.0000 Cl  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    2.0625    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
    0.0000    2.8875    0.0000 Cl  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    2.0625    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
   -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  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
  2 10  4  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  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  1  0  0  0  0
 17 19  4  0  0  0  0
 19 20  1  0  0  0  0
 19 21  4  0  0  0  0
 12 21  4  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <CdId>
933

>  <Mol Weight>
498.658

>  <Formula>
C12Cl10

>  <LogS>
-11.62

$$$$
-6.59
  Marvin  04201017302D          

 19 22  0  0  0  0            999 V2000
    1.0153    1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008    0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281    0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008   -1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298   -1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008    0.1303    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
  4  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
  2 19  4  0  0  0  0
 10 19  4  0  0  0  0
M  END
>  <CdId>
802

>  <Mol Weight>
242.3145

>  <Formula>
C19H14

>  <LogS>
-6.59

$$$$
-1.46
  Marvin  04201017302D          

  8  7  0  0  0  0            999 V2000
    2.1633   -0.1013    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   -0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -0.9114    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    0.4388    0.0000 N   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 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
M  END
>  <CdId>
1010

>  <Mol Weight>
132.227

>  <Formula>
C5H12N2S

>  <LogS>
-1.46

$$$$
-4
  Marvin  04201017302D          

  9  9  0  0  0  0            999 V2000
    0.3175   -1.4667    0.0000 Cl  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 Cl  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 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
M  END
>  <CdId>
968

>  <Mol Weight>
181.447

>  <Formula>
C6H3Cl3

>  <LogS>
-4.0

$$$$
-3.01
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
    0.2041   -2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -2.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    0.1179    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    2.5929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    0.1179    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  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
 12 13  4  0  0  0  0
  6 13  4  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <CdId>
459

>  <Mol Weight>
255.483

>  <Formula>
C8H5Cl3O3

>  <LogS>
-3.01

$$$$
-6.68
  Marvin  04201017302D          

 17 20  0  0  0  0            999 V2000
   -0.3375    0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221    0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366    1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510    0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510   -0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221   -0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089   -0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    0.2331    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
 15 16  4  0  0  0  0
 11 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>
1065

>  <Mol Weight>
216.2772

>  <Formula>
C17H12

>  <LogS>
-6.68

$$$$
-1.52
  Marvin  04201017302D          

 22 26  0  0  0  0            999 V2000
   -2.0599    2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782    0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   -1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827   -0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    0.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    1.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885    0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885    0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -0.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -1.5759    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4009   -1.7604    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  1  0  0  0  0
 10 11  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  4  0  0  0  0
 16 17  4  0  0  0  0
  6 17  4  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 14 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
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  1  21   1
M  END
>  <CdId>
521

>  <Mol Weight>
300.3722

>  <Formula>
C18H22NO3

>  <LogS>
-1.52

$$$$
-2.15
  Marvin  04201017302D          

 13 13  0  0  0  0            999 V2000
   -1.8675   -1.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157   -0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   -0.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    1.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957    0.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300    0.0257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    1.3543    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
  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
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <CdId>
201

>  <Mol Weight>
185.2236

>  <Formula>
C8H15N3O2

>  <LogS>
-2.15

$$$$
-3.89
  Marvin  04201017302D          

 13 14  0  0  0  0            999 V2000
    1.5938   -1.4279    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5938   -0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -0.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -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  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
  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
  4 13  4  0  0  0  0
M  CHG  1   1  -1
M  END
>  <CdId>
270

>  <Mol Weight>
171.1721

>  <Formula>
C11H7O2

>  <LogS>
-3.89

$$$$
1.58
  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 N   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>
320

>  <Mol Weight>
59.0672

>  <Formula>
C2H5NO

>  <LogS>
1.58

$$$$
-2.52
  Marvin  04201017302D          

 14 14  0  0  0  0            999 V2000
   -0.5614   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -0.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    0.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    1.3848    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -0.2652    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  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
  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
 13 14  2  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>
1243

>  <Mol Weight>
262.124

>  <Formula>
C9H14BrN2O2

>  <LogS>
-2.52

$$$$
-8.77
  Marvin  04201017302D          

 18 20  0  0  0  0            999 V2000
    2.3816   -0.8250    0.0000 Cl  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
    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    1.6500    0.0000 Cl  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
   -0.4763    0.8250    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -0.8250    0.0000 C   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
   -0.4763   -0.8250    0.0000 O   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
    0.9526   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -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  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
 15 16  1  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>
1623

>  <Mol Weight>
321.971

>  <Formula>
C12H4Cl4O2

>  <LogS>
-8.77

$$$$
