solubility.test.sdf

3-methylpentane
  SciTegic05121109362D

  6  5  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.2000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    4.9394    0.1503    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
M  END
> <ID>
5

> <NAME>
3-methylpentane

> <SOL>
-3.68

> <SMILES>
CCC(C)CC

> <SOL_classification>
(A) low

$$$$
2,4-dimethylpentane
  SciTegic05121109362D

  7  6  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    1.9500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    4.9394    0.1503    0.0000 C   0  0
    3.9000    1.9500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
M  END
> <ID>
10

> <NAME>
2,4-dimethylpentane

> <SOL>
-4.26

> <SMILES>
CC(C)CC(C)C

> <SOL_classification>
(A) low

$$$$
1-pentene
  SciTegic05121109362D

  5  4  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    4.9394    0.1503    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
M  END
> <ID>
15

> <NAME>
1-pentene

> <SOL>
-2.68

> <SMILES>
CCCC=C

> <SOL_classification>
(B) medium

$$$$
cyclohexene
  SciTegic05121109362D

  6  6  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  1  1  0
M  END
> <ID>
20

> <NAME>
cyclohexene

> <SOL>
-2.59

> <SMILES>
C1CC=CCC1

> <SOL_classification>
(B) medium

$$$$
1,4-pentadiene
  SciTegic05121109362D

  5  4  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    4.9394    0.1503    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
M  END
> <ID>
25

> <NAME>
1,4-pentadiene

> <SOL>
-2.09

> <SMILES>
C=CCC=C

> <SOL_classification>
(B) medium

$$$$
cycloheptatriene
  SciTegic05121109362D

  7  7  0  0  0  0            999 V2000
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  1  1  0
M  END
> <ID>
30

> <NAME>
cycloheptatriene

> <SOL>
-2.15

> <SMILES>
C1=CC=CC=CC1

> <SOL_classification>
(B) medium

$$$$
1-octyne
  SciTegic05121109362D

  8  7  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    8.8394   -0.5997    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
M  END
> <ID>
35

> <NAME>
1-octyne

> <SOL>
-3.66

> <SMILES>
CCCCCCC#C

> <SOL_classification>
(A) low

$$$$
ethylbenzene
  SciTegic05121109362D

  8  8  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.0432   -3.5993    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
M  END
> <ID>
40

> <NAME>
ethylbenzene

> <SOL>
-2.77

> <SMILES>
c1ccccc1CC

> <SOL_classification>
(B) medium

$$$$
1,3,5-trimethylbenzene
  SciTegic05121109362D

  9  9  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  1  1  0
  8  9  1  0
M  END
> <ID>
45

> <NAME>
1,3,5-trimethylbenzene

> <SOL>
-3.4

> <SMILES>
c1c(C)cc(C)cc1C

> <SOL_classification>
(A) low

$$$$
indane
  SciTegic05121109362D

  9 10  0  0  0  0            999 V2000
    0.2917   -0.7475    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
    1.7138    1.2033    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    1.7138   -1.2033    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  1  8  1  0
  8  5  2  0
  1  9  1  0
  9  7  1  0
M  END
> <ID>
50

> <NAME>
indane

> <SOL>
-3.04

> <SMILES>
c(c(ccc1)CC2)(c1)C2

> <SOL_classification>
(A) low

$$$$
isobutylbenzene
  SciTegic05121109362D

 10 10  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3064   -4.9494    0.0000 C   0  0
    2.3421   -3.1476    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
M  END
> <ID>
55

> <NAME>
isobutylbenzene

> <SOL>
-4.12

> <SMILES>
c1ccccc1CC(C)C

> <SOL_classification>
(A) low

$$$$
n-hexylbenzene
  SciTegic05121109362D

 12 12  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.6510   -8.0981    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
M  END
> <ID>
60

> <NAME>
n-hexylbenzene

> <SOL>
-5.21

> <SMILES>
c1ccccc1CCCCCC

> <SOL_classification>
(A) low

$$$$
bibenzyl
  SciTegic05121109362D

 14 15  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  END
> <ID>
65

> <NAME>
bibenzyl

> <SOL>
-4.62

> <SMILES>
c1ccccc1CCc2ccccc2

> <SOL_classification>
(A) low

$$$$
1-ethylnaphthalene
  SciTegic05121109362D

 12 13  0  0  0  0            999 V2000
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -1.2907    2.9981    0.0000 C   0  0
   -2.3272    3.6028    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  9 10  2  0
 10  1  1  0
 10 11  1  0
 11 12  1  0
M  END
> <ID>
70

> <NAME>
1-ethylnaphthalene

> <SOL>
-4.17

> <SMILES>
c1ccc2ccccc2c1CC

> <SOL_classification>
(A) low

$$$$
1,3-dimethylnaphthalene
  SciTegic05121109362D

 12 13  0  0  0  0            999 V2000
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.6486   -1.3517    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -1.2928    2.6973    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  1  1  0
 11 12  1  0
M  END
> <ID>
75

> <NAME>
1,3-dimethylnaphthalene

> <SOL>
-4.29

> <SMILES>
c1c(C)cc2ccccc2c1C

> <SOL_classification>
(A) low

$$$$
anthracene
  SciTegic05121109362D

 14 16  0  0  0  0            999 V2000
   -1.2989   -0.7501    0.0000 C   0  0
   -1.2989    0.7501    0.0000 C   0  0
   -2.5978    1.5002    0.0000 C   0  0
   -3.8968    0.7501    0.0000 C   0  0
   -3.8968   -0.7501    0.0000 C   0  0
    0.0000    1.5002    0.0000 C   0  0
    1.2806    0.7501    0.0000 C   0  0
    1.2806   -0.7501    0.0000 C   0  0
    2.5978   -1.5002    0.0000 C   0  0
    3.8968   -0.7501    0.0000 C   0  0
    3.8968    0.7501    0.0000 C   0  0
    2.5978    1.5002    0.0000 C   0  0
   -2.5978   -1.5002    0.0000 C   0  0
    0.0000   -1.5002    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  7 12  1  0
 12 11  2  0
  1 13  1  0
 13  5  2  0
  1 14  1  0
 14  8  2  0
M  END
> <ID>
80

> <NAME>
anthracene

> <SOL>
-6.35

> <SMILES>
c(c(ccc1)cc(c2ccc3)c3)(c1)c2

> <SOL_classification>
(A) low

$$$$
9,10-dimethylanthracene
  SciTegic05121109362D

 16 18  0  0  0  0            999 V2000
    0.0037    2.7002    0.0000 C   0  0
    0.0000    1.5002    0.0000 C   0  0
   -1.2989    0.7501    0.0000 C   0  0
   -2.5978    1.5002    0.0000 C   0  0
   -3.8968    0.7501    0.0000 C   0  0
   -3.8968   -0.7501    0.0000 C   0  0
   -2.5978   -1.5002    0.0000 C   0  0
   -1.2989   -0.7501    0.0000 C   0  0
    0.0000   -1.5002    0.0000 C   0  0
    0.0037   -2.7002    0.0000 C   0  0
    1.2806   -0.7501    0.0000 C   0  0
    2.5978   -1.5002    0.0000 C   0  0
    3.8968   -0.7501    0.0000 C   0  0
    3.8968    0.7501    0.0000 C   0  0
    2.5978    1.5002    0.0000 C   0  0
    1.2806    0.7501    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
 16 11  1  0
M  END
> <ID>
85

> <NAME>
9,10-dimethylanthracene

> <SOL>
-6.57

> <SMILES>
Cc2c1ccccc1c(C)c3ccccc23

> <SOL_classification>
(A) low

$$$$
naphthacene
  SciTegic05121109362D

 18 21  0  0  0  0            999 V2000
   -0.6089    0.2243    0.0000 C   0  0
   -0.6089   -1.2660    0.0000 C   0  0
    0.6891   -2.0191    0.0000 C   0  0
    1.9711   -1.2660    0.0000 C   0  0
    1.9711    0.2243    0.0000 C   0  0
    3.2691    0.9935    0.0000 C   0  0
    4.5671    0.2243    0.0000 C   0  0
    4.5671   -1.2660    0.0000 C   0  0
    3.2691   -2.0191    0.0000 C   0  0
   -1.9070   -2.0191    0.0000 C   0  0
   -3.2050   -1.2660    0.0000 C   0  0
   -3.2050    0.2243    0.0000 C   0  0
   -4.5030    0.9935    0.0000 C   0  0
   -5.8010    0.2243    0.0000 C   0  0
   -5.8010   -1.2660    0.0000 C   0  0
   -4.5030   -2.0191    0.0000 C   0  0
    0.6891    0.9935    0.0000 C   0  0
   -1.9070    0.9935    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  4  9  1  0
  9  8  2  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 11 16  1  0
 16 15  2  0
  1 17  1  0
 17  5  2  0
  1 18  1  0
 18 12  2  0
M  END
> <ID>
90

> <NAME>
naphthacene

> <SOL>
-8.6

> <SMILES>
c(c(cc(c1ccc2)c2)cc(c3ccc4)c4)(c1)c3

> <SOL_classification>
(A) low

$$$$
chrysene
  SciTegic05121109362D

 18 21  0  0  0  0            999 V2000
   -4.4900   -1.3800    0.0000 C   0  0
   -5.0700    0.0300    0.0000 C   0  0
   -4.1100    1.2500    0.0000 C   0  0
   -2.5700    1.0300    0.0000 C   0  0
   -1.6100    2.2500    0.0000 C   0  0
    0.0000    2.0200    0.0000 C   0  0
    0.4500    0.5900    0.0000 C   0  0
    1.9900    0.3700    0.0000 C   0  0
    2.9600    1.5900    0.0000 C   0  0
    4.4900    1.3800    0.0000 C   0  0
    5.0700    0.0000    0.0000 C   0  0
    4.1100   -1.2500    0.0000 C   0  0
    2.5700   -1.0300    0.0000 C   0  0
    1.6100   -2.2500    0.0000 C   0  0
    0.0800   -2.0200    0.0000 C   0  0
   -0.4500   -0.5900    0.0000 C   0  0
   -1.9900   -0.3700    0.0000 C   0  0
   -2.9600   -1.5900    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 17  1  0
 17  4  1  0
 17 18  2  0
 18  1  1  0
M  END
> <ID>
95

> <NAME>
chrysene

> <SOL>
-8.06

> <SMILES>
c1ccc2ccc3c4ccccc4ccc3c2c1

> <SOL_classification>
(A) low

$$$$
1,7-phenantroline
  SciTegic05121109362D

 14 16  0  0  0  0            999 V2000
   -3.4277    0.0000    0.0000 C   0  0
   -3.4277   -1.5498    0.0000 C   0  0
   -2.1332   -2.2973    0.0000 C   0  0
   -0.8205   -1.5498    0.0000 C   0  0
    0.4558   -2.2973    0.0000 C   0  0
    1.7503   -1.5498    0.0000 C   0  0
    1.7503    0.0000    0.0000 C   0  0
    3.0631    0.6928    0.0000 N   0  0
    3.0631    2.1879    0.0000 C   0  0
    1.7503    2.9537    0.0000 C   0  0
    0.4558    2.1879    0.0000 N   0  0
    0.4558    0.6928    0.0000 C   0  0
   -0.8205    0.0000    0.0000 C   0  0
   -2.1332    0.6928    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13  4  1  0
 13 14  2  0
 14  1  1  0
M  END
> <ID>
100

> <NAME>
1,7-phenantroline

> <SOL>
-2.68

> <SMILES>
c1ccc2ccc3nccnc3c2c1

> <SOL_classification>
(B) medium

$$$$
6-aminochrysene
  SciTegic05121109362D

 19 22  0  0  0  0            999 V2000
    2.0523   -3.3655    0.0000 N   0  0
    1.6100   -2.2500    0.0000 C   0  0
    0.0800   -2.0200    0.0000 C   0  0
   -0.4500   -0.5900    0.0000 C   0  0
   -1.9900   -0.3700    0.0000 C   0  0
   -2.9600   -1.5900    0.0000 C   0  0
   -4.4900   -1.3800    0.0000 C   0  0
   -5.0700    0.0300    0.0000 C   0  0
   -4.1100    1.2500    0.0000 C   0  0
   -2.5700    1.0300    0.0000 C   0  0
   -1.6100    2.2500    0.0000 C   0  0
    0.0000    2.0200    0.0000 C   0  0
    0.4500    0.5900    0.0000 C   0  0
    1.9900    0.3700    0.0000 C   0  0
    2.9600    1.5900    0.0000 C   0  0
    4.4900    1.3800    0.0000 C   0  0
    5.0700    0.0000    0.0000 C   0  0
    4.1100   -1.2500    0.0000 C   0  0
    2.5700   -1.0300    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  2  1  0
 19 14  1  0
M  END
> <ID>
105

> <NAME>
6-aminochrysene

> <SOL>
-6.2

> <SMILES>
Nc3cc2c1ccccc1ccc2c4ccccc34

> <SOL_classification>
(A) low

$$$$
3-methylcholanthrene
  SciTegic05121109362D

 21 25  0  0  0  0            999 V2000
   -1.9300   -0.1800    0.0000 C   0  0
   -1.3700    1.1800    0.0000 C   0  0
   -2.2900    2.3700    0.0000 C   0  0
   -3.7800    2.1600    0.0000 C   0  0
   -4.3400    0.7600    0.0000 C   0  0
   -5.5270    0.5841    0.0000 C   0  0
    0.0800    1.3900    0.0000 C   0  0
    1.0100    0.2000    0.0000 C   0  0
    0.4400   -1.1200    0.0000 C   0  0
    1.3700   -2.3400    0.0000 C   0  0
    2.8500   -2.1400    0.0000 C   0  0
    3.4200   -0.7500    0.0000 C   0  0
    4.9100   -0.5400    0.0000 C   0  0
    5.4900    0.8300    0.0000 C   0  0
    4.5400    2.0000    0.0000 C   0  0
    3.0600    1.8000    0.0000 C   0  0
    2.5000    0.4100    0.0000 C   0  0
   -3.4200   -0.3900    0.0000 C   0  0
   -3.6300   -2.0900    0.0000 C   0  0
   -2.0400   -2.7400    0.0000 C   0  0
   -1.0100   -1.3600    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  8 17  1  0
 17 12  1  0
 17 16  2  0
  1 18  1  0
 18  5  2  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
 21  9  2  0
 21 20  1  0
M  END
> <ID>
110

> <NAME>
3-methylcholanthrene

> <SOL>
-7.92

> <SMILES>
c(c(ccc1C)cc(c2ccc3cccc4)c34)(c1CC5)c25

> <SOL_classification>
(A) low

$$$$
dibromomethane
  SciTegic05121109362D

  3  2  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 Br  0  0
    1.3000    0.7500    0.0000 C   0  0
    2.3394    0.1503    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
M  END
> <ID>
115

> <NAME>
dibromomethane

> <SOL>
-1.17

> <SMILES>
BrCBr

> <SOL_classification>
(B) medium

$$$$
tetrachloromethane
  SciTegic05121109362D

  5  4  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 Cl  0  0
    1.3000    0.7500    0.0000 C   0  0
    2.3394    0.1503    0.0000 Cl  0  0
    1.3000    1.9500    0.0000 Cl  0  0
    1.3000   -0.4500    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
> <ID>
120

> <NAME>
tetrachloromethane

> <SOL>
-2.31

> <SMILES>
ClC(Cl)(Cl)Cl

> <SOL_classification>
(B) medium

$$$$
1,2-dichloroethane
  SciTegic05121109362D

  4  3  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 Cl  0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.6394    0.5997    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
M  END
> <ID>
125

> <NAME>
1,2-dichloroethane

> <SOL>
-1.06

> <SMILES>
ClCCCl

> <SOL_classification>
(B) medium

$$$$
1,1,2,2-tetrachloroethane
  SciTegic05121109362D

  6  5  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 Cl  0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    1.9500    0.0000 Cl  0  0
    2.6000    0.0000    0.0000 C   0  0
    3.6394    0.5997    0.0000 Cl  0  0
    2.6000   -1.2000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
M  END
> <ID>
130

> <NAME>
1,1,2,2-tetrachloroethane

> <SOL>
-1.74

> <SMILES>
ClC(Cl)C(Cl)Cl

> <SOL_classification>
(B) medium

$$$$
1-chloropropane
  SciTegic05121109362D

  4  3  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.6394    0.5997    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
M  END
> <ID>
135

> <NAME>
1-chloropropane

> <SOL>
-1.47

> <SMILES>
CCCCl

> <SOL_classification>
(B) medium

$$$$
2-iodopropane
  SciTegic05121109362D

  4  3  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.3394    0.1503    0.0000 I   0  0
    1.3000    1.9500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
M  END
> <ID>
140

> <NAME>
2-iodopropane

> <SOL>
-2.09

> <SMILES>
CC(I)C

> <SOL_classification>
(B) medium

$$$$
1,2-dibromopropane
  SciTegic05121109362D

  5  4  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 Br  0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.6394    0.5997    0.0000 Br  0  0
    2.6000   -1.2000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
M  END
> <ID>
145

> <NAME>
1,2-dibromopropane

> <SOL>
-2.15

> <SMILES>
BrCC(Br)C

> <SOL_classification>
(B) medium

$$$$
1-bromobutane
  SciTegic05121109362D

  5  4  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 Br  0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    4.9394    0.1503    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
M  END
> <ID>
150

> <NAME>
1-bromobutane

> <SOL>
-2.37

> <SMILES>
BrCCCC

> <SOL_classification>
(B) medium

$$$$
2,3-dichlorobutane
  SciTegic05121109362D

  6  5  0  0  0  0            999 V2000
    1.3000    1.9500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.2606    0.1503    0.0000 Cl  0  0
    2.6000    0.0000    0.0000 C   0  0
    3.6394    0.5997    0.0000 Cl  0  0
    2.6000   -1.2000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
M  END
> <ID>
155

> <NAME>
2,3-dichlorobutane

> <SOL>
-2.7

> <SMILES>
CC(Cl)C(Cl)C

> <SOL_classification>
(B) medium

$$$$
1-bromo-3-methylbutane
  SciTegic05121109362D

  6  5  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 Br  0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    4.9394    0.1503    0.0000 C   0  0
    3.9000    1.9500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
M  END
> <ID>
160

> <NAME>
1-bromo-3-methylbutane

> <SOL>
-2.89

> <SMILES>
BrCCC(C)C

> <SOL_classification>
(B) medium

$$$$
1-bromooctane
  SciTegic05121109362D

  9  8  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.1394    0.1503    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <ID>
165

> <NAME>
1-bromooctane

> <SOL>
-5.06

> <SMILES>
CCCCCCCCBr

> <SOL_classification>
(A) low

$$$$
1-bromoheptane
  SciTegic05121109362D

  8  7  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    8.8394    0.5997    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <ID>
171

> <NAME>
1-bromoheptane

> <SOL>
-4.43

> <SMILES>
CCCCCCCBr

> <SOL_classification>
(A) low

$$$$
1,2-dibromoethylene
  SciTegic05121109362D

  4  3  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 Br  0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.6394    0.5997    0.0000 Br  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
M  END
> <ID>
176

> <NAME>
1,2-dibromoethylene

> <SOL>
-1.32

> <SMILES>
BrC=CBr

> <SOL_classification>
(B) medium

$$$$
heptachlor
  SciTegic05121109362D

 17 19  0  0  0  0            999 V2000
    1.0011   -2.8494    0.0000 Cl  0  0
    1.6500   -1.8400    0.0000 C   0  0
    2.8100   -1.6100    0.0000 C   0  0
    2.8100   -0.4300    0.0000 C   0  0
    1.7100   -0.1900    0.0000 C   0  0
    1.3000   -0.9000    0.0000 C   0  0
   -0.3200    0.0000    0.0000 C   0  0
   -1.0900   -0.9204    0.0000 Cl  0  0
   -2.2900   -0.8000    0.0000 C   0  0
   -1.8000    0.0000    0.0000 C   0  0
   -2.9233    0.4222    0.0000 Cl  0  0
    0.1000    0.7200    0.0000 C   0  0
    0.7968    1.6969    0.0000 Cl  0  0
   -0.1500    2.2900    0.0000 C   0  0
   -1.2382    2.7958    0.0000 Cl  0  0
    0.8084    3.0121    0.0000 Cl  0  0
   -2.6915   -1.9308    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12  5  1  0
 12 13  1  0
 12 14  1  0
 14  7  1  0
 14 15  1  0
 14 16  1  0
  9 17  1  0
M  END
> <ID>
181

> <NAME>
heptachlor

> <SOL>
-6.32

> <SMILES>
ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl

> <SOL_classification>
(A) low

$$$$
hexachlorobutadiene
  SciTegic05121109362D

 10  9  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 Cl  0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    1.9500    0.0000 Cl  0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.2000    0.0000 Cl  0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    1.9500    0.0000 Cl  0  0
    5.2000    0.0000    0.0000 C   0  0
    6.2394    0.5997    0.0000 Cl  0  0
    5.2000   -1.2000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  8 10  1  0
M  END
> <ID>
186

> <NAME>
hexachlorobutadiene

> <SOL>
-4.91

> <SMILES>
ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl

> <SOL_classification>
(A) low

$$$$
bromobenzene
  SciTegic05121109362D

  7  7  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 Br  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
M  END
> <ID>
191

> <NAME>
bromobenzene

> <SOL>
-2.55

> <SMILES>
c1ccccc1Br

> <SOL_classification>
(B) medium

$$$$
1-bromo-2-chlorobenzene
  SciTegic05121109362D

  8  8  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 Br  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  1  1  0
  7  8  1  0
M  END
> <ID>
196

> <NAME>
1-bromo-2-chlorobenzene

> <SOL>
-3.19

> <SMILES>
c1cccc(Cl)c1Br

> <SOL_classification>
(A) low

$$$$
1,3-dibromobenzene
  SciTegic05121109362D

  8  8  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 Br  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  1  1  0
  7  8  1  0
M  END
> <ID>
201

> <NAME>
1,3-dibromobenzene

> <SOL>
-3.54

> <SMILES>
c1ccc(Br)cc1Br

> <SOL_classification>
(A) low

$$$$
1,2,4-tribromobenzene
  SciTegic05121109362D

  9  9  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 Br  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 Br  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  1  1  0
  8  9  1  0
M  END
> <ID>
206

> <NAME>
1,2,4-tribromobenzene

> <SOL>
-4.5

> <SMILES>
c1cc(Br)cc(Br)c1Br

> <SOL_classification>
(A) low

$$$$
pentachlorobenzene
  SciTegic05121109362D

 11 11  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10  1  1  0
 10 11  1  0
M  END
> <ID>
211

> <NAME>
pentachlorobenzene

> <SOL>
-5.65

> <SMILES>
c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

> <SOL_classification>
(A) low

$$$$
m-difluorobenzene
  SciTegic05121109362D

  8  8  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  1  1  0
  7  8  1  0
M  END
> <ID>
216

> <NAME>
m-difluorobenzene

> <SOL>
-2

> <SMILES>
c1ccc(F)cc1F

> <SOL_classification>
(B) medium

$$$$
4-chlorobiphenyl
  SciTegic05121109362D

 13 14  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0067   -7.2009    0.0000 Cl  0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
M  END
> <ID>
221

> <NAME>
4-chlorobiphenyl

> <SOL>
-5.2

> <SMILES>
c1ccccc1c2ccc(Cl)cc2

> <SOL_classification>
(A) low

$$$$
2,4ﾴ-PCB
  SciTegic05121109362D

 14 15  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.3380   -3.1546    0.0000 Cl  0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
M  END
> <ID>
226

> <NAME>
2,4ﾴ-PCB

> <SOL>
-5.28

> <SMILES>
c1cc(Cl)ccc1c2c(Cl)cccc2

> <SOL_classification>
(A) low

$$$$
2,2ﾴ,5-PCB
  SciTegic05121109362D

 15 16  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.3380   -3.1546    0.0000 Cl  0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    2.3428   -5.8471    0.0000 Cl  0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  8  1  0
M  END
> <ID>
231

> <NAME>
2,2ﾴ,5-PCB

> <SOL>
-6.02

> <SMILES>
c1cccc(Cl)c1c2c(Cl)ccc(Cl)c2

> <SOL_classification>
(A) low

$$$$
2ﾴ,3,4-PCB
  SciTegic05121109362D

 15 16  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.3380   -3.1546    0.0000 Cl  0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  1  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
M  END
> <ID>
236

> <NAME>
2ﾴ,3,4-PCB

> <SOL>
-6.29

> <SMILES>
c1cc(Cl)c(Cl)cc1c2c(Cl)cccc2

> <SOL_classification>
(A) low

$$$$
2,3,4,5-PCB
  SciTegic05121109362D

 16 17  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.3380   -3.1546    0.0000 Cl  0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -2.3337   -5.8546    0.0000 Cl  0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0067   -7.2009    0.0000 Cl  0  0
    1.3026   -5.2488    0.0000 C   0  0
    2.3428   -5.8471    0.0000 Cl  0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16  7  1  0
M  END
> <ID>
241

> <NAME>
2,3,4,5-PCB

> <SOL>
-7.16

> <SMILES>
c1ccccc1c2c(Cl)c(Cl)c(Cl)c(Cl)c2

> <SOL_classification>
(A) low

$$$$
2,2ﾴ,5,6ﾴ-PCB
  SciTegic05121109362D

 16 17  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.3380   -3.1546    0.0000 Cl  0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.3385   -3.1472    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  1  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
M  END
> <ID>
246

> <NAME>
2,2ﾴ,5,6ﾴ-PCB

> <SOL>
-6.8

> <SMILES>
c1c(Cl)ccc(Cl)c1c2c(Cl)cccc2Cl

> <SOL_classification>
(A) low

$$$$
2,2ﾴ,3,4,5ﾴ-PCB
  SciTegic05121109362D

 17 18  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.3380   -3.1546    0.0000 Cl  0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -2.3337   -5.8546    0.0000 Cl  0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0067   -7.2009    0.0000 Cl  0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  1  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  9  1  0
M  END
> <ID>
251

> <NAME>
2,2ﾴ,3,4,5ﾴ-PCB

> <SOL>
-7.91

> <SMILES>
c1c(Cl)ccc(Cl)c1c2c(Cl)c(Cl)c(Cl)cc2

> <SOL_classification>
(A) low

$$$$
2,3,4,5,6-PCB
  SciTegic05121109362D

 17 18  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  2  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <ID>
256

> <NAME>
2,3,4,5,6-PCB

> <SOL>
-7.92

> <SMILES>
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1c2ccccc2

> <SOL_classification>
(A) low

$$$$
2,2ﾴ,3,4,5,5ﾴ-PCB
  SciTegic05121109362D

 18 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.3380   -3.1546    0.0000 Cl  0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -2.3337   -5.8546    0.0000 Cl  0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0067   -7.2009    0.0000 Cl  0  0
    1.3026   -5.2488    0.0000 C   0  0
    2.3428   -5.8471    0.0000 Cl  0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  1  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18  9  1  0
M  END
> <ID>
261

> <NAME>
2,2ﾴ,3,4,5,5ﾴ-PCB

> <SOL>
-7.68

> <SMILES>
c1c(Cl)ccc(Cl)c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2

> <SOL_classification>
(A) low

$$$$
2,2ﾴ,3,3ﾴ,4,4ﾴ-PCB
  SciTegic05121109362D

 18 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.3380   -3.1546    0.0000 Cl  0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -2.3337   -5.8546    0.0000 Cl  0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0067   -7.2009    0.0000 Cl  0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 10  1  0
M  END
> <ID>
266

> <NAME>
2,2ﾴ,3,3ﾴ,4,4ﾴ-PCB

> <SOL>
-8.01

> <SMILES>
c1cc(Cl)c(Cl)c(Cl)c1c2c(Cl)c(Cl)c(Cl)cc2

> <SOL_classification>
(A) low

$$$$
2,2ﾴ,3,3ﾴ,5,5ﾴ,6,6ﾴ-PCB
  SciTegic05121109362D

 20 21  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.3380   -3.1546    0.0000 Cl  0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -2.3337   -5.8546    0.0000 Cl  0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    2.3428   -5.8471    0.0000 Cl  0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.3385   -3.1472    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10  2  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 11  1  0
 19 20  1  0
M  END
> <ID>
271

> <NAME>
2,2ﾴ,3,3ﾴ,5,5ﾴ,6,6ﾴ-PCB

> <SOL>
-9.15

> <SMILES>
Clc1c(Cl)cc(Cl)c(Cl)c1c2c(Cl)c(Cl)cc(Cl)c2Cl

> <SOL_classification>
(A) low

$$$$
p,pﾴ-DDD
  SciTegic05121109362D

 18 19  0  0  0  0            999 V2000
    4.9372   -1.3609    0.0000 Cl  0  0
    3.8999   -0.7576    0.0000 C   0  0
    3.9040    0.4424    0.0000 Cl  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5806   -7.2040    0.0000 Cl  0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
M  END
> <ID>
276

> <NAME>
p,pﾴ-DDD

> <SOL>
-7.2

> <SMILES>
ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2

> <SOL_classification>
(A) low

$$$$
2-bromonaphthalene
  SciTegic05121109362D

 11 12  0  0  0  0            999 V2000
    0.0000   -0.7486    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.6486   -1.3517    0.0000 Br  0  0
    1.2964    1.4973    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  1 10  1  0
 10  9  2  0
  1 11  1  0
 11  5  2  0
M  END
> <ID>
281

> <NAME>
2-bromonaphthalene

> <SOL>
-4.4

> <SMILES>
c(c(ccc1Br)ccc2)(c2)c1

> <SOL_classification>
(A) low

$$$$
2-pentanol
  SciTegic05121109362D

  6  5  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    4.9394    0.1503    0.0000 O   0  0
    3.9000    1.9500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
M  END
> <ID>
286

> <NAME>
2-pentanol

> <SOL>
-0.29

> <SMILES>
CCCC(O)C

> <SOL_classification>
(C) high

$$$$
2,2-dimethyl-1-propanol
  SciTegic05121109362D

  6  5  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.6394    0.5997    0.0000 C   0  0
    2.6000   -1.2000    0.0000 C   0  0
    3.6391   -0.6002    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
M  END
> <ID>
291

> <NAME>
2,2-dimethyl-1-propanol

> <SOL>
-0.4

> <SMILES>
OCC(C)(C)C

> <SOL_classification>
(C) high

$$$$
2,3-dimethylbutanol
  SciTegic05121109362D

  7  6  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    1.9500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.2000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    4.9394    0.1503    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
M  END
> <ID>
296

> <NAME>
2,3-dimethylbutanol

> <SOL>
-0.39

> <SMILES>
CC(C)C(C)CO

> <SOL_classification>
(C) high

$$$$
4-methyl-1-pentanol
  SciTegic05121109362D

  7  6  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    1.9500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.2394    0.5997    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
M  END
> <ID>
301

> <NAME>
4-methyl-1-pentanol

> <SOL>
-1.14

> <SMILES>
CC(C)CCCO

> <SOL_classification>
(B) medium

$$$$
3,3-dimethyl-2-butanol
  SciTegic05121109362D

  7  6  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.6394    0.5997    0.0000 C   0  0
    2.6000   -1.2000    0.0000 C   0  0
    3.6391   -0.6002    0.0000 C   0  0
    1.3000    1.9500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  2  7  1  0
M  END
> <ID>
306

> <NAME>
3,3-dimethyl-2-butanol

> <SOL>
-0.62

> <SMILES>
OC(C(C)(C)C)C

> <SOL_classification>
(C) high

$$$$
2-heptanol
  SciTegic05121109362D

  8  7  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.5394    0.1503    0.0000 C   0  0
    1.3000    1.9500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  1  0
M  END
> <ID>
311

> <NAME>
2-heptanol

> <SOL>
-1.55

> <SMILES>
OC(CCCCC)C

> <SOL_classification>
(B) medium

$$$$
2,4-dimethyl-1-pentanol
  SciTegic05121109362D

  8  7  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.2000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.2394    0.5997    0.0000 C   0  0
    5.2000   -1.2000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
M  END
> <ID>
316

> <NAME>
2,4-dimethyl-1-pentanol

> <SOL>
-1.6

> <SMILES>
OCC(C)CC(C)C

> <SOL_classification>
(B) medium

$$$$
2,4-dimethyl-3-pentanol
  SciTegic05121109362D

  8  7  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    1.9500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.6391   -0.6002    0.0000 O   0  0
    2.6000   -1.2000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    4.9394    0.1503    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
M  END
> <ID>
321

> <NAME>
2,4-dimethyl-3-pentanol

> <SOL>
-1.22

> <SMILES>
CC(C)C(O)(C)CC

> <SOL_classification>
(B) medium

$$$$
2,3,3-trimethyl-2-butanol
  SciTegic05121109362D

  8  7  0  0  0  0            999 V2000
    1.3000    1.9500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.2606    0.1503    0.0000 O   0  0
    0.2609    1.3502    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.6394    0.5997    0.0000 C   0  0
    2.6000   -1.2000    0.0000 C   0  0
    3.6391   -0.6002    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
M  END
> <ID>
326

> <NAME>
2,3,3-trimethyl-2-butanol

> <SOL>
-0.72

> <SMILES>
CC(O)(C)C(C)(C)C

> <SOL_classification>
(C) high

$$$$
3-methyl-3-heptanol
  SciTegic05121109362D

  9  8  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.2000    0.0000 C   0  0
    1.5608   -0.6002    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.5394    0.1503    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <ID>
331

> <NAME>
3-methyl-3-heptanol

> <SOL>
-1.6

> <SMILES>
CCC(C)(O)CCCC

> <SOL_classification>
(B) medium

$$$$
1-decanol
  SciTegic05121109362D

 11 10  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.7393    0.1503    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <ID>
336

> <NAME>
1-decanol

> <SOL>
-3.63

> <SMILES>
OCCCCCCCCCC

> <SOL_classification>
(A) low

$$$$
p-methylbenzyl_alcohol
  SciTegic05121109362D

  9  9  0  0  0  0            999 V2000
    2.5956   -2.7031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  3  9  1  0
  9  7  2  0
M  END
> <ID>
341

> <NAME>
p-methylbenzyl_alcohol

> <SOL>
-1.2

> <SMILES>
OCc(ccc(c1)C)c1

> <SOL_classification>
(B) medium

$$$$
1,2-benzenediol
  SciTegic05121109362D

  8  8  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  2  8  1  0
  8  7  2  0
M  END
> <ID>
346

> <NAME>
1,2-benzenediol

> <SOL>
0.62

> <SMILES>
Oc(c(O)ccc1)c1

> <SOL_classification>
(C) high

$$$$
m-cresol
  SciTegic05121109362D

  8  8  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  1  1  0
  7  8  1  0
M  END
> <ID>
351

> <NAME>
m-cresol

> <SOL>
-0.68

> <SMILES>
c1ccc(C)cc1O

> <SOL_classification>
(C) high

$$$$
thymol
  SciTegic05121109362D

 11 11  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5955    2.7031    0.0000 C   0  0
    3.6375    0.9049    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  0
 11  6  2  0
M  END
> <ID>
356

> <NAME>
thymol

> <SOL>
-2.22

> <SMILES>
Oc(c(ccc1C)C(C)C)c1

> <SOL_classification>
(B) medium

$$$$
2-naphthol
  SciTegic05121109362D

 11 12  0  0  0  0            999 V2000
   -3.6486    1.3517    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5 10  1  0
 10  9  2  0
  2 11  1  0
 11  6  2  0
M  END
> <ID>
361

> <NAME>
2-naphthol

> <SOL>
-2.28

> <SMILES>
Oc(ccc(c1ccc2)c2)c1

> <SOL_classification>
(B) medium

$$$$
butanal
  SciTegic05121109362D

  5  4  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    4.9394    0.1503    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
M  END
> <ID>
366

> <NAME>
butanal

> <SOL>
-0.01

> <SMILES>
CCCC=O

> <SOL_classification>
(C) high

$$$$
nonanal
  SciTegic05121109362D

 10  9  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.4393    0.5997    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <ID>
371

> <NAME>
nonanal

> <SOL>
-3.17

> <SMILES>
O=CCCCCCCCC

> <SOL_classification>
(A) low

$$$$
furfural
  SciTegic05121109362D

  7  7  0  0  0  0            999 V2000
    1.1385   -3.3418    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  3  7  2  3
  7  6  1  0
M  END
> <ID>
376

> <NAME>
furfural

> <SOL>
-0.1

> <SMILES>
O=CC(OC=C1)=C1

> <SOL_classification>
(C) high

$$$$
cyclohexanone
  SciTegic05121109362D

  7  7  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  6  1  0
M  END
> <ID>
381

> <NAME>
cyclohexanone

> <SOL>
-0.6

> <SMILES>
O=C(CCCC1)C1

> <SOL_classification>
(C) high

$$$$
2-nonanone
  SciTegic05121109362D

 10  9  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.1394    0.1503    0.0000 C   0  0
    1.3000    1.9500    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
M  END
> <ID>
386

> <NAME>
2-nonanone

> <SOL>
-2.58

> <SMILES>
O=C(CCCCCCC)C

> <SOL_classification>
(B) medium

$$$$
2,5-cyclohexadiene-1,4-dione
  SciTegic05121109362D

  8  8  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    2.3383   -1.3500    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  1  1  0
M  END
> <ID>
391

> <NAME>
2,5-cyclohexadiene-1,4-dione

> <SOL>
-0.99

> <SMILES>
C1(=O)C=CC(=O)C=C1

> <SOL_classification>
(C) high

$$$$
benzophenone
  SciTegic05121109362D

 14 15  0  0  0  0            999 V2000
    3.6375   -0.9049    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  3  8  1  0
  8  7  2  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  9 14  1  0
 14 13  2  0
M  END
> <ID>
396

> <NAME>
benzophenone

> <SOL>
-3.12

> <SMILES>
O=C(c(cccc1)c1)c(cccc2)c2

> <SOL_classification>
(A) low

$$$$
succinic_acid
  SciTegic05121109362D

  8  7  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    1.9500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.2394    0.5997    0.0000 O   0  0
    5.2000   -1.2000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
M  END
> <ID>
401

> <NAME>
succinic_acid

> <SOL>
-0.2

> <SMILES>
O=C(O)CCC(=O)O

> <SOL_classification>
(C) high

$$$$
caprinic_acid
  SciTegic05121109362D

 12 11  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.7393    0.1503    0.0000 O   0  0
   11.6999    1.9500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <ID>
406

> <NAME>
caprinic_acid

> <SOL>
-3.44

> <SMILES>
CCCCCCCCCC(=O)O

> <SOL_classification>
(A) low

$$$$
m-toluic_acid
  SciTegic05121109362D

 10 10  0  0  0  0            999 V2000
    2.5956   -2.7031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.6375   -0.9049    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  4 10  1  0
 10  8  2  0
M  END
> <ID>
411

> <NAME>
m-toluic_acid

> <SOL>
-2.14

> <SMILES>
O=C(O)c(cccc1C)c1

> <SOL_classification>
(B) medium

$$$$
cinnamic_acid
  SciTegic05121109362D

 11 11  0  0  0  0            999 V2000
    3.8916   -4.9570    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.9336   -3.1588    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  6 11  1  0
 11 10  2  0
M  END
> <ID>
416

> <NAME>
cinnamic_acid

> <SOL>
-2.48

> <SMILES>
O=C(O)C=Cc(cccc1)c1

> <SOL_classification>
(B) medium

$$$$
1-naphthaceneacetic_acid
  SciTegic05121109362D

 14 15  0  0  0  0            999 V2000
    2.6028   -4.9467    0.0000 O   0  0
    2.6003   -3.7467    0.0000 C   0  0
    3.6385   -3.1449    0.0000 O   0  0
    1.2995   -2.9981    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  2  0
 11 12  1  0
  6 13  1  0
 13 10  2  0
  5 14  1  0
 14 12  2  0
M  END
> <ID>
421

> <NAME>
1-naphthaceneacetic_acid

> <SOL>
-2.65

> <SMILES>
O=C(O)Cc(c(c(ccc1)cc2)c1)c2

> <SOL_classification>
(B) medium

$$$$
diphenylacetic_acid
  SciTegic05121109362D

 16 17  0  0  0  0            999 V2000
    4.9372   -1.3609    0.0000 O   0  0
    3.8999   -0.7576    0.0000 C   0  0
    3.9040    0.4424    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5 10  1  0
 10  9  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 11 16  1  0
 16 15  2  0
M  END
> <ID>
426

> <NAME>
diphenylacetic_acid

> <SOL>
-3.22

> <SMILES>
O=C(O)C(c(cccc1)c1)c(cccc2)c2

> <SOL_classification>
(A) low

$$$$
tetradecanoic_acid
  SciTegic05121109362D

 16 15  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    1.9500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   17.9393    0.1503    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <ID>
431

> <NAME>
tetradecanoic_acid

> <SOL>
-5.33

> <SMILES>
O=C(O)CCCCCCCCCCCCC

> <SOL_classification>
(A) low

$$$$
ethyl_formate
  SciTegic05121109362D

  5  4  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    4.9394    0.1503    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
M  END
> <ID>
436

> <NAME>
ethyl_formate

> <SOL>
0.15

> <SMILES>
O=COCC

> <SOL_classification>
(C) high

$$$$
ethyl_propionate
  SciTegic05121109362D

  7  6  0  0  0  0            999 V2000
    3.9000    1.9500    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.2606    0.1503    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.2394    0.5997    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
M  END
> <ID>
441

> <NAME>
ethyl_propionate

> <SOL>
-0.66

> <SMILES>
O=C(OCC)CC

> <SOL_classification>
(C) high

$$$$
ethyl_butyrate
  SciTegic05121109362D

  8  7  0  0  0  0            999 V2000
    3.9000    1.9500    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.2606    0.1503    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.5394    0.1503    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <ID>
446

> <NAME>
ethyl_butyrate

> <SOL>
-1.28

> <SMILES>
O=C(OCC)CCC

> <SOL_classification>
(B) medium

$$$$
propyl_butyrate
  SciTegic05121109362D

  9  8  0  0  0  0            999 V2000
    5.2000   -1.2000    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.2606    0.1503    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    8.8394    0.5997    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <ID>
451

> <NAME>
propyl_butyrate

> <SOL>
-1.92

> <SMILES>
O=C(OCCC)CCC

> <SOL_classification>
(B) medium

$$$$
ethyl_capronate
  SciTegic05121109362D

 10  9  0  0  0  0            999 V2000
    3.9000    1.9500    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.2606    0.1503    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.1394    0.1503    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <ID>
456

> <NAME>
ethyl_capronate

> <SOL>
-2.31

> <SMILES>
O=C(OCC)CCCCC

> <SOL_classification>
(B) medium

$$$$
ethyl_nonanoate
  SciTegic05121109362D

 13 12  0  0  0  0            999 V2000
    3.9000    1.9500    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.2606    0.1503    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.0393    0.5997    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <ID>
461

> <NAME>
ethyl_nonanoate

> <SOL>
-3.8

> <SMILES>
O=C(OCC)CCCCCCCC

> <SOL_classification>
(A) low

$$$$
methyl_benzoate
  SciTegic05121109362D

 10 10  0  0  0  0            999 V2000
    3.6375   -0.9049    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    3.6331   -3.6060    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5 10  1  0
 10  9  2  0
M  END
> <ID>
466

> <NAME>
methyl_benzoate

> <SOL>
-1.85

> <SMILES>
O=C(OC)c(cccc1)c1

> <SOL_classification>
(B) medium

$$$$
dibutyl_phthalate
  SciTegic05121109362D

 20 20  0  0  0  0            999 V2000
    3.6375   -0.9049    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1877   -7.2109    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.6375    0.9049    0.0000 O   0  0
    2.5951    3.0039    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1894    6.0109    0.0000 C   0  0
    5.1876    7.2109    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  8 20  1  0
 20 12  2  0
M  END
> <ID>
471

> <NAME>
dibutyl_phthalate

> <SOL>
-4.4

> <SMILES>
O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1

> <SOL_classification>
(A) low

$$$$
diethyl_ether
  SciTegic05121109362D

  5  4  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    4.9394    0.1503    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
M  END
> <ID>
476

> <NAME>
diethyl_ether

> <SOL>
-0.09

> <SMILES>
CCOCC

> <SOL_classification>
(C) high

$$$$
methyl_t-butyl_ether
  SciTegic05121109362D

  6  5  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.6394    0.5997    0.0000 C   0  0
    2.6000   -1.2000    0.0000 C   0  0
    3.6391   -0.6002    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
M  END
> <ID>
481

> <NAME>
methyl_t-butyl_ether

> <SOL>
-0.24

> <SMILES>
COC(C)(C)C

> <SOL_classification>
(C) high

$$$$
propyl_isopropyl_ether
  SciTegic05121109362D

  7  6  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.2394    0.5997    0.0000 C   0  0
    5.2000   -1.2000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
M  END
> <ID>
486

> <NAME>
propyl_isopropyl_ether

> <SOL>
-1.34

> <SMILES>
CCCOC(C)C

> <SOL_classification>
(B) medium

$$$$
anisole
  SciTegic05121109362D

  8  8  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.0432   -3.5993    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
M  END
> <ID>
491

> <NAME>
anisole

> <SOL>
-1.85

> <SMILES>
c1ccccc1OC

> <SOL_classification>
(B) medium

$$$$
styrene_oxide
  SciTegic05121109362D

  9 10  0  0  0  0            999 V2000
    4.0197   -1.4569    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.2676   -2.7548    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  3  8  1  0
  8  7  2  0
  1  9  1  0
  9  2  1  0
M  END
> <ID>
496

> <NAME>
styrene_oxide

> <SOL>
-1.6

> <SMILES>
O(C1c(cccc2)c2)C1

> <SOL_classification>
(B) medium

$$$$
2-butoxyethanol
  SciTegic05121109362D

  8  7  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    8.8394    0.5997    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
M  END
> <ID>
501

> <NAME>
2-butoxyethanol

> <SOL>
-0.42

> <SMILES>
CCCCOCCO

> <SOL_classification>
(C) high

$$$$
hydrocortisone
  SciTegic05121109362D

 26 29  0  0  0  0            999 V2000
    4.5927    4.4532    0.0000 O   0  0
    4.5993    3.2532    0.0000 C   0  0
    3.3032    2.5367    0.0000 C   0  0
    2.2469    3.1060    0.0000 O   0  0
    2.0440    1.7885    0.0000 C   0  0
    2.0440    0.3467    0.0000 C   0  0
    0.8030   -0.3650    0.0000 C   0  0
   -0.4380    0.3285    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -4.1792   -0.4015    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -1.6930    0.8167    0.0000 C   0  0
   -0.4562    1.7885    0.0000 C   0  0
   -1.4997    2.3811    0.0000 O   0  0
    0.8212   -1.8067    0.0000 C   0  0
    4.5625    0.3285    0.0000 C   0  0
    0.8030    2.5185    0.0000 C   0  0
    1.0061    1.1862    0.0000 C   0  0
    4.5625    1.8067    0.0000 C   0  0
    5.9034    2.5103    0.0000 C   0  0
    6.9395    3.1157    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 10 15  1  0
  9 16  1  0
 16 14  1  0
  9 17  1  0
  8 18  1  0
 18 19  1  0
  7 20  1  0
 20 15  1  0
  6 21  1  0
  5 22  1  0
 22 18  1  0
  5 23  1  0
  3 24  1  0
 24 21  1  0
  2 25  1  0
 25 26  1  0
M  END
> <ID>
506

> <NAME>
hydrocortisone

> <SOL>
-2.97

> <SMILES>
O=C(C(O)(C(C(C(C(C(C(=CC(=O)C1)C2)(C1)C)C3O)C2)C4)(C3)C)C4)CO

> <SOL_classification>
(B) medium

$$$$
prednisolone_acetate
  SciTegic05121109362D

 29 32  0  0  0  0            999 V2000
   -5.2209   -2.4390    0.0000 O   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0
    0.8212   -1.8067    0.0000 C   0  0
    0.8030   -0.3650    0.0000 C   0  0
    2.0440    0.3467    0.0000 C   0  0
    4.5625    0.3285    0.0000 C   0  0
    4.5625    1.8067    0.0000 C   0  0
    3.3032    2.5367    0.0000 C   0  0
    2.2469    3.1060    0.0000 O   0  0
    4.5993    3.2532    0.0000 C   0  0
    4.5927    4.4532    0.0000 O   0  0
    5.9034    2.5103    0.0000 C   0  0
    7.1993    3.2675    0.0000 O   0  0
    8.5033    2.5246    0.0000 C   0  0
    9.5395    3.1300    0.0000 O   0  0
    8.5099    1.3246    0.0000 C   0  0
    2.0440    1.7885    0.0000 C   0  0
    1.0061    1.1862    0.0000 C   0  0
    0.8030    2.5185    0.0000 C   0  0
   -0.4562    1.7885    0.0000 C   0  0
   -1.4997    2.3811    0.0000 O   0  0
   -0.4380    0.3285    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0
   -1.6930    0.8167    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -4.1792   -0.4015    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 11 20  1  0
 20  8  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25  7  1  0
 25 26  1  0
 26  4  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  3
 29  2  1  0
M  END
> <ID>
511

> <NAME>
prednisolone_acetate

> <SOL>
-4.37

> <SMILES>
O=C1C=C2CCC3C4CCC(O)(C(=O)COC(=O)C)C4(C)CC(O)C3C2(C)C=C1

> <SOL_classification>
(A) low

$$$$
deoxycorticosterone
  SciTegic05121109362D

 24 27  0  0  0  0            999 V2000
   -4.1792   -0.4015    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0
    0.8212   -1.8067    0.0000 C   0  0
    0.8030   -0.3650    0.0000 C   0  0
    2.0440    0.3467    0.0000 C   0  0
    4.5625    0.3285    0.0000 C   0  0
    4.5625    1.8067    0.0000 C   0  0
    3.3032    2.5367    0.0000 C   0  0
    3.3007    4.0378    0.0000 C   0  0
    2.2604    4.6358    0.0000 O   0  0
    4.5988    4.7911    0.0000 C   0  0
    4.5969    5.9911    0.0000 O   0  0
    2.0440    1.7885    0.0000 C   0  0
    2.0413    2.9885    0.0000 C   0  0
    0.8030    2.5185    0.0000 C   0  0
   -0.4562    1.7885    0.0000 C   0  0
   -0.4380    0.3285    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0
   -1.6930    0.8167    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 12 17  1  0
 17  9  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21  8  1  0
 21 22  1  0
 22  5  1  0
 22 23  1  0
 22 24  1  0
 24  1  1  0
M  END
> <ID>
516

> <NAME>
deoxycorticosterone

> <SOL>
-3.75

> <SMILES>
C1C(=O)C=C2CCC3C4CCC(C(=O)CO)C4(C)CCC3C2(C)C1

> <SOL_classification>
(A) low

$$$$
fludrocortisone
  SciTegic05121109362D

 27 30  0  0  0  0            999 V2000
    2.0413    2.9885    0.0000 C   0  0
    2.0440    1.7885    0.0000 C   0  0
    0.8030    2.5185    0.0000 C   0  0
   -0.4562    1.7885    0.0000 C   0  0
   -1.4997    2.3811    0.0000 O   0  0
   -0.4380    0.3285    0.0000 C   0  0
   -1.4801    0.9235    0.0000 F   0  0
    0.8030   -0.3650    0.0000 C   0  0
    0.8212   -1.8067    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -4.1792   -0.4015    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0
   -2.7111   -0.9954    0.0000 C   0  0
    2.0440    0.3467    0.0000 C   0  0
    4.5625    0.3285    0.0000 C   0  0
    4.5625    1.8067    0.0000 C   0  0
    3.3032    2.5367    0.0000 C   0  0
    3.3384    1.3372    0.0000 O   0  0
    4.5993    3.2532    0.0000 C   0  0
    4.5927    4.4532    0.0000 O   0  0
    5.9034    2.5103    0.0000 C   0  0
    6.9395    3.1157    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17  6  1  0
 17 18  1  0
  8 19  1  0
 19  2  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
M  END
> <ID>
521

> <NAME>
fludrocortisone

> <SOL>
-3.43

> <SMILES>
CC12CC(O)C3(F)C(CCC4=CC(=O)CCC43C)C2CCC1(O)C(=O)CO

> <SOL_classification>
(A) low

$$$$
salicylic_acid
  SciTegic05121109362D

 10 10  0  0  0  0            999 V2000
    2.5956   -2.7031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.6375   -0.9049    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  1  0
 10  9  2  0
M  END
> <ID>
526

> <NAME>
salicylic_acid

> <SOL>
-1.82

> <SMILES>
O=C(O)c(c(O)ccc1)c1

> <SOL_classification>
(B) medium

$$$$
ethyl-p-hydroxybenzoate
  SciTegic05121109362D

 12 12  0  0  0  0            999 V2000
    3.6375   -0.9049    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8916   -4.9570    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
  6 12  1  0
 12 11  2  0
M  END
> <ID>
531

> <NAME>
ethyl-p-hydroxybenzoate

> <SOL>
-2.35

> <SMILES>
O=C(OCC)c(ccc(O)c1)c1

> <SOL_classification>
(B) medium

$$$$
2-chlorophenol
  SciTegic05121109362D

  8  8  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  3  7  1  0
  2  8  1  0
  8  6  2  0
M  END
> <ID>
536

> <NAME>
2-chlorophenol

> <SOL>
-1.06

> <SMILES>
Oc(c(ccc1)Cl)c1

> <SOL_classification>
(B) medium

$$$$
2,4,6-trichlorophenol
  SciTegic05121109362D

 10 10  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  9 10  1  0
M  END
> <ID>
541

> <NAME>
2,4,6-trichlorophenol

> <SOL>
-2.34

> <SMILES>
Clc1cc(Cl)cc(Cl)c1O

> <SOL_classification>
(B) medium

$$$$
p-chlorobenzoic_acid
  SciTegic05121109362D

 10 10  0  0  0  0            999 V2000
    2.5956   -2.7031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.6375   -0.9049    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10  8  2  0
M  END
> <ID>
546

> <NAME>
p-chlorobenzoic_acid

> <SOL>
-3.31

> <SMILES>
O=C(O)c(ccc(c1)Cl)c1

> <SOL_classification>
(A) low

$$$$
dieldrin
  SciTegic05121109362D

 19 23  0  0  0  0            999 V2000
   -3.9577   -1.6696    0.0000 Cl  0  0
   -2.9300   -1.0500    0.0000 C   0  0
   -2.4600   -0.2600    0.0000 C   0  0
   -3.6599   -0.2729    0.0000 Cl  0  0
   -0.7200    0.3500    0.0000 C   0  0
   -0.0832    1.3671    0.0000 Cl  0  0
    0.7200   -0.4500    0.0000 C   0  0
    2.5000    0.2700    0.0000 C   0  0
    2.2100    1.7700    0.0000 C   0  0
    2.1100   -0.4300    0.0000 C   0  0
    3.6300   -1.1300    0.0000 C   0  0
    4.9100   -2.3500    0.0000 O   0  0
    4.0300   -0.5100    0.0000 C   0  0
    0.3000   -1.0800    0.0000 C   0  0
   -1.1200   -0.2600    0.0000 C   0  0
   -1.7364   -1.2896    0.0000 Cl  0  0
   -0.9900    1.8000    0.0000 C   0  0
    0.1305    2.2294    0.0000 Cl  0  0
   -1.8686    2.6173    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 11  1  0
 10 14  1  0
 14  7  1  0
 14 15  1  0
 15  2  1  0
 15 16  1  0
 15 17  1  0
 17  5  1  0
 17 18  1  0
 17 19  1  0
M  END
> <ID>
551

> <NAME>
dieldrin

> <SOL>
-6.29

> <SMILES>
ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl

> <SOL_classification>
(A) low

$$$$
hexylamine
  SciTegic05121109362D

  7  6  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.5394    0.1503    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
M  END
> <ID>
556

> <NAME>
hexylamine

> <SOL>
-1.1

> <SMILES>
CCCCCCN

> <SOL_classification>
(B) medium

$$$$
n-octylamine
  SciTegic05121109362D

  9  8  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.1394    0.1503    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <ID>
561

> <NAME>
n-octylamine

> <SOL>
-2.75

> <SMILES>
CCCCCCCCN

> <SOL_classification>
(B) medium

$$$$
N-methylaniline
  SciTegic05121109362D

  8  8  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.0432   -3.5993    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
M  END
> <ID>
566

> <NAME>
N-methylaniline

> <SOL>
-1.28

> <SMILES>
c1ccccc1NC

> <SOL_classification>
(B) medium

$$$$
N,N-dimethylaniline
  SciTegic05121109362D

  9  9  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.0432   -3.5993    0.0000 C   0  0
   -1.0351   -3.6026    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
M  END
> <ID>
571

> <NAME>
N,N-dimethylaniline

> <SOL>
-1.92

> <SMILES>
c1ccccc1N(C)C

> <SOL_classification>
(B) medium

$$$$
1-naphthylamine
  SciTegic05121109362D

 11 12  0  0  0  0            999 V2000
    0.0000   -0.7486    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -1.2928    2.6973    0.0000 N   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  1 10  1  0
 10  9  2  0
  1 11  1  0
 11  6  2  0
M  END
> <ID>
576

> <NAME>
1-naphthylamine

> <SOL>
-1.92

> <SMILES>
c(c(c(N)cc1)ccc2)(c2)c1

> <SOL_classification>
(B) medium

$$$$
2,5-dimethylpyridine
  SciTegic05121109362D

  8  8  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  1  1  0
M  END
> <ID>
581

> <NAME>
2,5-dimethylpyridine

> <SOL>
0.4

> <SMILES>
c1c(C)ccc(C)n1

> <SOL_classification>
(C) high

$$$$
isoquinoline
  SciTegic05121109362D

 10 11  0  0  0  0            999 V2000
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    2.5929   -0.7486    0.0000 N   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  9 10  2  0
 10  1  1  0
M  END
> <ID>
586

> <NAME>
isoquinoline

> <SOL>
-1.45

> <SMILES>
c1ccc2cnccc2c1

> <SOL_classification>
(B) medium

$$$$
nicotinic_acid
  SciTegic05121109362D

  9  9  0  0  0  0            999 V2000
    2.5956   -2.7031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.6375   -0.9049    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  4  9  1  0
  9  8  2  0
M  END
> <ID>
591

> <NAME>
nicotinic_acid

> <SOL>
-0.84

> <SMILES>
O=C(O)c(cccn1)c1

> <SOL_classification>
(C) high

$$$$
2,6-dimethyl-4-pyrimidinamine
  SciTegic05121109362D

  9  9  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  1  1  0
  8  9  1  0
M  END
> <ID>
596

> <NAME>
2,6-dimethyl-4-pyrimidinamine

> <SOL>
-1.28

> <SMILES>
n1c(C)nc(N)cc1C

> <SOL_classification>
(B) medium

$$$$
pyrrole
  SciTegic05121109362D

  6  6  0  0  0  0            999 V2000
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -1.3378   -1.8413    0.0000 H   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
M  END
> <ID>
601

> <NAME>
pyrrole

> <SOL>
-0.17

> <SMILES>
c1cccn1(H)

> <SOL_classification>
(C) high

$$$$
2-mercaptobenzothiazole
  SciTegic05121109362D

 10 11  0  0  0  0            999 V2000
    1.7138   -1.2033    0.0000 N   0  0
    0.2917   -0.7475    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
    1.7138    1.2033    0.0000 S   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
    3.7889    0.0269    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  2  8  1  0
  8  7  2  0
  1  9  2  3
  9  4  1  0
  9 10  1  0
M  END
> <ID>
606

> <NAME>
2-mercaptobenzothiazole

> <SOL>
-3.18

> <SMILES>
N(c(c(S1)ccc2)c2)=C1S

> <SOL_classification>
(A) low

$$$$
6-hydroxyquinoline
  SciTegic05121109362D

 11 12  0  0  0  0            999 V2000
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.6486   -1.3517    0.0000 O   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 N   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  1  1  0
M  END
> <ID>
611

> <NAME>
6-hydroxyquinoline

> <SOL>
-2.16

> <SMILES>
c1c(O)cc2cccnc2c1

> <SOL_classification>
(B) medium

$$$$
metharbital
  SciTegic05121109362D

 14 14  0  0  0  0            999 V2000
    2.5630    1.2216    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2628   -2.2303    0.0000 C   0  0
    2.3015   -2.8311    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.3383   -1.3500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13  3  1  0
 13 14  2  0
M  END
> <ID>
616

> <NAME>
metharbital

> <SOL>
-2.23

> <SMILES>
CCC1(CC)C(=O)NC(=O)N(C)C1=O

> <SOL_classification>
(B) medium

$$$$
atropine
  SciTegic05121109362D

 21 23  0  0  0  0            999 V2000
   -0.8449   -1.3431    0.0000 O   0  0
   -1.4451   -0.3040    0.0000 C   0  0
   -0.6945    0.9957    0.0000 O   0  0
    0.8105    0.9966    0.0000 C   0  0
    1.6078    2.3386    0.0000 C   0  0
    3.2023    2.3386    0.0000 C   0  0
    3.9597    0.9966    0.0000 N   0  0
    3.1624   -0.3721    0.0000 C   0  0
    2.2057    0.1595    0.0000 C   0  0
    5.1597    0.9966    0.0000 C   0  0
    2.2057    1.9134    0.0000 C   0  0
    1.5812   -0.3721    0.0000 C   0  0
   -2.9459   -0.3047    0.0000 C   0  0
   -3.6965   -1.6043    0.0000 C   0  0
   -5.1965   -1.6073    0.0000 C   0  0
   -5.9441   -2.9077    0.0000 C   0  0
   -5.1916   -4.2053    0.0000 C   0  0
   -3.6916   -4.2025    0.0000 C   0  0
   -2.9441   -2.9021    0.0000 C   0  0
   -3.6939    0.9965    0.0000 C   0  0
   -3.0926    2.0350    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
  6 11  1  0
 11  9  1  0
  4 12  1  0
 12  8  1  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 14 19  1  0
 19 18  2  0
 13 20  1  0
 20 21  1  0
M  END
> <ID>
621

> <NAME>
atropine

> <SOL>
-2.12

> <SMILES>
O=C(OC(CC(N(C1C2)C)C2)C1)C(c(cccc3)c3)CO

> <SOL_classification>
(B) medium

$$$$
furosemide
  SciTegic05121109362D

 21 22  0  0  0  0            999 V2000
    2.5984   -2.7004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.6384   -0.9011    0.0000 O   0  0
    3.6377   -2.1009    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.0351    3.6026    0.0000 O   0  0
    1.0432    3.5994    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 C   0  0
   -7.5554    1.9869    0.0000 C   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -5.3382    2.9741    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 11 19  1  0
 19 20  2  0
 20  5  1  0
 20 21  1  0
M  END
> <ID>
626

> <NAME>
furosemide

> <SOL>
-3.66

> <SMILES>
NS(=O)(=O)c2cc(C(O)=O)c(NCc1ccco1)cc2Cl

> <SOL_classification>
(A) low

$$$$
amobarbital
  SciTegic05121109362D

 16 16  0  0  0  0            999 V2000
    3.6026   -0.5776    0.0000 C   0  0
    2.5629    0.0216    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    2.5235   -3.0440    0.0000 C   0  0
    2.4499   -4.5430    0.0000 C   0  0
    3.4581   -5.1939    0.0000 C   0  0
    1.3823   -5.0910    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  3  1  0
 15 16  2  0
M  END
> <ID>
631

> <NAME>
amobarbital

> <SOL>
-2.57

> <SMILES>
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O

> <SOL_classification>
(B) medium

$$$$
perphenazine
  SciTegic05121109362D

 27 30  0  0  0  0            999 V2000
    8.8927    8.0176    0.0000 O   0  0
    7.8467    7.4296    0.0000 C   0  0
    6.5551    8.1941    0.0000 C   0  0
    5.2468    7.4587    0.0000 N   0  0
    3.9549    8.2209    0.0000 C   0  0
    2.6489    7.4832    0.0000 C   0  0
    2.6346    5.9832    0.0000 N   0  0
    1.3293    5.2425    0.0000 C   0  0
    1.3173    3.7417    0.0000 C   0  0
    0.0120    3.0009    0.0000 C   0  0
    0.0000    1.5002    0.0000 N   0  0
   -1.2989    0.7501    0.0000 C   0  0
   -2.5978    1.5002    0.0000 C   0  0
   -3.8968    0.7501    0.0000 C   0  0
   -3.8968   -0.7501    0.0000 C   0  0
   -2.5978   -1.5002    0.0000 C   0  0
   -1.2989   -0.7501    0.0000 C   0  0
    0.0000   -1.5002    0.0000 S   0  0
    1.2806   -0.7501    0.0000 C   0  0
    2.5978   -1.5002    0.0000 C   0  0
    3.8968   -0.7501    0.0000 C   0  0
    3.8968    0.7501    0.0000 C   0  0
    4.9360    1.3500    0.0000 Cl  0  0
    2.5978    1.5002    0.0000 C   0  0
    1.2806    0.7501    0.0000 C   0  0
    3.9266    5.2210    0.0000 C   0  0
    5.2327    5.9587    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 11  1  0
 25 19  1  0
  7 26  1  0
 26 27  1  0
 27  4  1  0
M  END
> <ID>
636

> <NAME>
perphenazine

> <SOL>
-4.16

> <SMILES>
OCCN4CCN(CCCN2c1ccccc1Sc3ccc(Cl)cc23)CC4

> <SOL_classification>
(A) low

$$$$
acetazoleamide
  SciTegic05121109362D

 13 13  0  0  0  0            999 V2000
   -0.1779   -3.7398    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.7191   -4.5887    0.0000 O   0  0
    1.6281   -2.2462    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6384    0.8573    0.0000 S   0  0
   -2.8887    2.0309    0.0000 O   0  0
   -3.5300    0.0540    0.0000 O   0  0
   -3.7799    1.2275    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  8 13  1  0
 13  5  1  0
M  END
> <ID>
641

> <NAME>
acetazoleamide

> <SOL>
-2.36

> <SMILES>
CC(=O)Nc1nnc(S(=O)(=O)N)s1

> <SOL_classification>
(B) medium

$$$$
arecoline
  SciTegic05121109362D

 11 11  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.6375   -0.9049    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.6331   -3.6061    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
 11  2  1  0
M  END
> <ID>
646

> <NAME>
arecoline

> <SOL>
0.81

> <SMILES>
CN1CCC=C(C(=O)OC)C1

> <SOL_classification>
(C) high

$$$$
probarbital
  SciTegic05121109362D

 14 14  0  0  0  0            999 V2000
    1.7710   -2.1532    0.0000 C   0  0
    1.0000   -3.0728    0.0000 C   0  0
    2.9528   -2.3614    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5629    0.0216    0.0000 C   0  0
    3.6026   -0.5776    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 O   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  4  1  0
 13 14  2  0
M  END
> <ID>
651

> <NAME>
probarbital

> <SOL>
-2.21

> <SMILES>
C(C)(C)C1(CC)C(=O)NC(=O)NC1(=O)

> <SOL_classification>
(B) medium

$$$$
sulfamethoxypyridazine
  SciTegic05121109362D

 19 20  0  0  0  0            999 V2000
    2.5956   -2.7031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8969   -0.4545    0.0000 O   0  0
   -2.8588    0.1471    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4978    0.7405    0.0000 C   0  0
   -7.7984    1.4878    0.0000 C   0  0
   -7.8015    2.9878    0.0000 C   0  0
   -8.8420    3.5857    0.0000 N   0  0
   -6.5040    3.7405    0.0000 C   0  0
   -5.2034    2.9932    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
M  END
> <ID>
656

> <NAME>
sulfamethoxypyridazine

> <SOL>
-3.28

> <SMILES>
COc2ccc(NS(=O)(=O)c1ccc(N)cc1)nn2

> <SOL_classification>
(A) low

$$$$
disulfiram
  SciTegic05121109362D

 16 15  0  0  0  0            999 V2000
    9.0999    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.2000    0.0000 S   0  0
    6.5000    0.7500    0.0000 S   0  0
    5.2000    0.0000    0.0000 S   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.2606    0.1503    0.0000 C   0  0
    2.5969   -1.5008    0.0000 C   0  0
    1.5568   -2.0994    0.0000 C   0  0
    3.9000    1.9500    0.0000 S   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.4393    0.5997    0.0000 C   0  0
    9.1030    2.2508    0.0000 C   0  0
   10.1431    2.8494    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
  6 12  2  0
  1 13  1  0
 13 14  1  0
  1 15  1  0
 15 16  1  0
M  END
> <ID>
662

> <NAME>
disulfiram

> <SOL>
-4.86

> <SMILES>
N(C(=S)SSC(N(CC)CC)=S)(CC)CC

> <SOL_classification>
(A) low

$$$$
griseofulvin
  SciTegic05121109362D

 24 26  0  0  0  0            999 V2000
    1.2311   -3.8686    0.0000 C   0  0
    1.0360   -2.6846    0.0000 O   0  0
    2.1958   -1.7324    0.0000 C   0  0
    3.5858   -2.2562    0.0000 C   0  0
    4.8146   -1.3295    0.0000 C   0  0
    5.9339   -1.7622    0.0000 O   0  0
    4.5325    0.1612    0.0000 C   0  0
    3.1426    0.7051    0.0000 C   0  0
    2.9647    1.8918    0.0000 C   0  0
    1.9742   -0.2216    0.0000 C   0  0
    1.0878   -1.4303    0.0000 O   0  0
   -0.3022   -0.9669    0.0000 C   0  0
   -1.6519   -1.7324    0.0000 C   0  0
   -1.6597   -2.9324    0.0000 Cl  0  0
   -2.9613   -0.9669    0.0000 C   0  0
   -4.2709   -1.7002    0.0000 O   0  0
   -5.3024   -1.0870    0.0000 C   0  0
   -2.9613    0.5036    0.0000 C   0  0
   -1.6519    1.2490    0.0000 C   0  0
   -1.6743    2.7497    0.0000 O   0  0
   -2.7221    3.3347    0.0000 C   0  0
   -0.3022    0.5036    0.0000 C   0  0
    1.0878    0.9468    0.0000 C   0  0
    1.4500    2.0908    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 12  1  0
 22 23  1  0
 23 10  1  0
 23 24  2  0
M  END
> <ID>
667

> <NAME>
griseofulvin

> <SOL>
-4.61

> <SMILES>
COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O

> <SOL_classification>
(A) low

$$$$
sulfamethiazole
  SciTegic05121109362D

 17 18  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 S   0  0
    1.0394   -3.6005    0.0000 O   0  0
    0.0006   -4.2008    0.0000 O   0  0
   -1.2993   -3.7521    0.0000 N   0  0
   -1.2993   -5.2529    0.0000 C   0  0
   -2.5110   -6.1152    0.0000 N   0  0
   -2.0445   -7.5408    0.0000 N   0  0
   -0.5445   -7.5378    0.0000 C   0  0
    0.1628   -8.5071    0.0000 C   0  0
   -0.0840   -6.1102    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 12  1  0
M  END
> <ID>
672

> <NAME>
sulfamethiazole

> <SOL>
-2.41

> <SMILES>
c1cc(N)ccc1S(=O)(=O)Nc2nnc(C)s2

> <SOL_classification>
(B) medium

$$$$
brucine
  SciTegic05121109362D

 29 35  0  0  0  0            999 V2000
    0.3112   -3.8041    0.0000 O   0  0
    0.9200   -2.7700    0.0000 C   0  0
    0.2600   -1.4900    0.0000 N   0  0
   -1.2800   -1.0200    0.0000 C   0  0
   -1.2800    0.5600    0.0000 C   0  0
    0.3100    0.8800    0.0000 C   0  0
    1.0300    2.1600    0.0000 C   0  0
    0.1100    3.2600    0.0000 N   0  0
   -1.2000    2.7200    0.0000 C   0  0
    3.1200    3.6500    0.0000 C   0  0
    4.4400    1.0300    0.0000 C   0  0
    3.1500    0.8500    0.0000 C   0  0
    2.3900   -0.3200    0.0000 C   0  0
    3.0600   -1.5200    0.0000 C   0  0
    4.3800   -1.8100    0.0000 O   0  0
    5.4100   -0.9900    0.0000 C   0  0
    5.4200    0.2600    0.0000 C   0  0
    2.4300    2.1200    0.0000 C   0  0
   -1.0700    1.2400    0.0000 C   0  0
   -2.7100    1.4100    0.0000 C   0  0
   -4.1500    0.5600    0.0000 C   0  0
   -5.4367    1.3396    0.0000 O   0  0
   -5.4127    2.5393    0.0000 C   0  0
   -4.1500   -1.0200    0.0000 C   0  0
   -5.4451   -1.7836    0.0000 O   0  0
   -5.4352   -2.9836    0.0000 C   0  0
   -2.7100   -1.8500    0.0000 C   0  0
    0.9400   -0.2400    0.0000 C   0  0
    2.3300   -2.8200    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 17  2  3
 17 16  1  0
  7 18  1  0
 18 12  1  0
  6 19  1  0
 19  9  1  0
  5 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
 27 24  2  0
  3 28  1  0
 28  6  1  0
 28 13  1  0
  2 29  1  0
 29 14  1  0
M  END
> <ID>
677

> <NAME>
brucine

> <SOL>
-2.09

> <SMILES>
O=C(N(c(c(C1(C(N(C2)CC(C3C4C5OC6)=C6)C3)C2)cc(OC)c7OC)c7)C14)C5

> <SOL_classification>
(B) medium

$$$$
sulfaphenazole
  SciTegic05121109362D

 22 24  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.6378    0.9001    0.0000 O   0  0
   -3.6383    2.0999    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.2496    3.1278    0.0000 C   0  0
   -6.2556    4.2405    0.0000 C   0  0
   -5.5083    5.5410    0.0000 N   0  0
   -4.0404    5.2322    0.0000 N   0  0
   -2.9213    6.2320    0.0000 C   0  0
   -1.4690    5.8779    0.0000 C   0  0
   -0.4333    6.9630    0.0000 C   0  0
   -0.8551    8.4024    0.0000 C   0  0
   -2.3127    8.7569    0.0000 C   0  0
   -3.3484    7.6719    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <ID>
682

> <NAME>
sulfaphenazole

> <SOL>
-2.32

> <SMILES>
Nc1ccc(cc1)S(=O)(=O)Nc2ccnn2c3ccccc3

> <SOL_classification>
(B) medium

$$$$
sulfamethoxazole
  SciTegic05121109362D

 17 18  0  0  0  0            999 V2000
    5.9986   -6.6363    0.0000 C   0  0
    5.5083   -5.5410    0.0000 C   0  0
    4.0404   -5.2322    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.6378   -0.9001    0.0000 O   0  0
    3.6383   -2.0999    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2496   -3.1278    0.0000 N   0  0
    6.2556   -4.2405    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  4 16  2  0
 16 17  1  0
 17  2  1  0
M  END
> <ID>
687

> <NAME>
sulfamethoxazole

> <SOL>
-2.62

> <SMILES>
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1

> <SOL_classification>
(B) medium

$$$$
sulfamethomidine
  SciTegic05121109362D

 20 21  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 S   0  0
    1.0394   -3.6005    0.0000 O   0  0
    0.0006   -4.2008    0.0000 O   0  0
   -1.2993   -3.7521    0.0000 N   0  0
   -1.2993   -5.2529    0.0000 C   0  0
   -2.5968   -6.0056    0.0000 N   0  0
   -2.5937   -7.5056    0.0000 C   0  0
   -3.6317   -8.1077    0.0000 C   0  0
   -1.2931   -8.2530    0.0000 N   0  0
    0.0044   -7.5003    0.0000 C   0  0
    1.3072   -8.2454    0.0000 O   0  0
    2.3443   -7.6418    0.0000 C   0  0
    0.0013   -6.0003    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 12  1  0
M  END
> <ID>
692

> <NAME>
sulfamethomidine

> <SOL>
-2.54

> <SMILES>
c1cc(N)ccc1S(=O)(=O)Nc2nc(C)nc(OC)c2

> <SOL_classification>
(B) medium

$$$$
oxycarboxin
  SciTegic05121109362D

 18 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.3421   -3.1476    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
   -1.0313   -5.4004    0.0000 C   0  0
    0.0080   -7.5003    0.0000 O   0  0
    1.3071   -8.2503    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    2.6060   -6.0003    0.0000 S   0  0
    2.5777   -4.8006    0.0000 O   0  0
    3.6309   -6.6245    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 16 17  2  0
 16 18  2  0
M  END
> <ID>
697

> <NAME>
oxycarboxin

> <SOL>
-2.43

> <SMILES>
c1ccccc1NC(=O)C2=C(C)OCCS2(=O)=O

> <SOL_classification>
(B) medium

$$$$
ketoprofen
  SciTegic05121109362D

 19 20  0  0  0  0            999 V2000
    3.6375   -0.9049    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.6331   -3.6061    0.0000 O   0  0
   -1.5548   -3.6021    0.0000 O   0  0
   -3.6375   -0.9049    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
  3 13  1  0
 13  7  2  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 14 19  1  0
 19 18  2  0
M  END
> <ID>
702

> <NAME>
ketoprofen

> <SOL>
-3.7

> <SMILES>
O=C(c(cccc1C(C(=O)O)C)c1)c(cccc2)c2

> <SOL_classification>
(A) low

$$$$
cimetidine
  SciTegic05121109362D

 17 17  0  0  0  0            999 V2000
    9.6839   -2.6934    0.0000 C   0  0
    8.4905   -2.8193    0.0000 N   0  0
    7.8797   -4.1902    0.0000 C   0  0
    6.3873   -4.3492    0.0000 N   0  0
    5.5026   -3.1368    0.0000 C   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.1255   -2.0835    0.0000 S   0  0
    1.6332   -2.2426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.4553   -2.0031    0.0000 C   0  0
    8.7644   -5.4025    0.0000 N   0  0
   10.2567   -5.2435    0.0000 C   0  0
   11.4500   -5.1163    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
  3 15  2  3
 15 16  1  0
 16 17  3  0
M  END
> <ID>
707

> <NAME>
cimetidine

> <SOL>
-1.35

> <SMILES>
CNC(NCCSCc1ncnc1C)=NC#N

> <SOL_classification>
(B) medium

$$$$
caffeine
  SciTegic05121109362D

 14 15  0  0  0  0            999 V2000
   -3.3560    1.3452    0.0000 C   0  0
   -2.3155    0.7475    0.0000 N   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -3.3560   -1.3452    0.0000 O   0  0
   -1.0028   -1.5132    0.0000 N   0  0
   -0.9991   -2.7132    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 N   0  0
    2.0825    2.3453    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -0.9991    2.7132    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  7  2  0
 12 13  1  0
 13  2  1  0
 13 14  2  0
M  END
> <ID>
712

> <NAME>
caffeine

> <SOL>
-0.97

> <SMILES>
CN1C(=O)N(C)c2ncn(C)c2C1(=O)

> <SOL_classification>
(C) high

$$$$
cycloheximide
  SciTegic05121109362D

 20 21  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.6375   -0.9049    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -5.1923   -7.2071    0.0000 O   0  0
   -6.4914   -5.2571    0.0000 N   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -7.5307   -3.1571    0.0000 O   0  0
   -5.1925   -3.0071    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9  2  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 13  1  0
M  END
> <ID>
717

> <NAME>
cycloheximide

> <SOL>
-1.13

> <SMILES>
CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2

> <SOL_classification>
(B) medium

$$$$
piperazine
  SciTegic05121109362D

  6  6  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  6  5  1  0
M  END
> <ID>
722

> <NAME>
piperazine

> <SOL>
1.07

> <SMILES>
N(CCNC1)C1

> <SOL_classification>
(C) high

$$$$
hydantoin
  SciTegic05121109362D

  7  7  0  0  0  0            999 V2000
    1.4553   -2.0031    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.3548    0.7651    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  2  7  1  0
  7  5  1  0
M  END
> <ID>
727

> <NAME>
hydantoin

> <SOL>
-0.4

> <SMILES>
O=C(NCC1=O)N1

> <SOL_classification>
(C) high

$$$$
N-methylpyrrolidone
  SciTegic05121109362D

  7  7  0  0  0  0            999 V2000
    1.4553   -2.0031    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -1.4553   -2.0031    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
M  END
> <ID>
732

> <NAME>
N-methylpyrrolidone

> <SOL>
1

> <SMILES>
O=C1CCCN1C

> <SOL_classification>
(C) high

$$$$
2-aminophenol
  SciTegic05121109362D

  8  8  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  1  1  0
  7  8  1  0
M  END
> <ID>
737

> <NAME>
2-aminophenol

> <SOL>
-0.72

> <SMILES>
c1cccc(N)c1O

> <SOL_classification>
(C) high

$$$$
O-ethyl_carbamate
  SciTegic05121109362D

  6  5  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    4.9394    0.1503    0.0000 C   0  0
    1.3000    1.9500    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
M  END
> <ID>
742

> <NAME>
O-ethyl_carbamate

> <SOL>
0.85

> <SMILES>
O=C(OCC)N

> <SOL_classification>
(C) high

$$$$
carbaryl
  SciTegic05121109362D

 15 16  0  0  0  0            999 V2000
    3.6385   -3.1449    0.0000 O   0  0
    2.6003   -3.7467    0.0000 C   0  0
    1.2995   -2.9981    0.0000 O   0  0
    1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.6034   -5.2475    0.0000 N   0  0
    3.6435   -5.8460    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  2  0
 10 11  1  0
  5 12  1  0
 12  9  2  0
  4 13  1  0
 13 11  2  0
  2 14  1  0
 14 15  1  0
M  END
> <ID>
747

> <NAME>
carbaryl

> <SOL>
-3.28

> <SMILES>
O=C(Oc(c(c(ccc1)cc2)c1)c2)NC

> <SOL_classification>
(A) low

$$$$
N-methylurea
  SciTegic05121109362D

  5  4  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.6394    0.5997    0.0000 C   0  0
    1.3000    1.9500    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
M  END
> <ID>
752

> <NAME>
N-methylurea

> <SOL>
1.13

> <SMILES>
O=C(NC)N

> <SOL_classification>
(C) high

$$$$
acrylamide
  SciTegic05121109362D

  5  4  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    1.9500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.6394    0.5997    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
M  END
> <ID>
757

> <NAME>
acrylamide

> <SOL>
0.96

> <SMILES>
O=C(N)C=C

> <SOL_classification>
(C) high

$$$$
4-hydroxyacetanilide
  SciTegic05121109362D

 11 11  0  0  0  0            999 V2000
    3.6331   -3.6060    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.5548   -3.6021    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10  9  2  0
  2 11  1  0
M  END
> <ID>
762

> <NAME>
4-hydroxyacetanilide

> <SOL>
-1.03

> <SMILES>
O=C(Nc(ccc(O)c1)c1)C

> <SOL_classification>
(B) medium

$$$$
2-nitropropane
  SciTegic05121109362D

  6  5  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    1.9500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.6394    0.5997    0.0000 O   0  0
    2.6000   -1.2000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
M  END
> <ID>
767

> <NAME>
2-nitropropane

> <SOL>
-0.62

> <SMILES>
CC(C)N(=O)=O

> <SOL_classification>
(C) high

$$$$
1-nitronaphthalene
  SciTegic05121109362D

 13 14  0  0  0  0            999 V2000
    2.3396   -3.5967    0.0000 O   0  0
    1.2995   -2.9981    0.0000 N   0  0
    0.2613   -3.5999    0.0000 O   0  0
    1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  2  0
 10 11  1  0
  5 12  1  0
 12  9  2  0
  4 13  1  0
 13 11  2  0
M  END
> <ID>
772

> <NAME>
1-nitronaphthalene

> <SOL>
-3.54

> <SMILES>
O=N(=O)c(c(c(ccc1)cc2)c1)c2

> <SOL_classification>
(A) low

$$$$
4-nitrobenzoic_acid
  SciTegic05121109362D

 12 12  0  0  0  0            999 V2000
    2.5956   -2.7031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.6375   -0.9049    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.6387    0.8962    0.0000 O   0  0
   -2.6024    2.6977    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  7 11  1  0
  4 12  1  0
 12 11  2  0
M  END
> <ID>
777

> <NAME>
4-nitrobenzoic_acid

> <SOL>
-2.8

> <SMILES>
O=C(O)c(ccc(N(=O)=O)c1)c1

> <SOL_classification>
(B) medium

$$$$
2-nitroaniline
  SciTegic05121109362D

 10 10  0  0  0  0            999 V2000
    2.5956   -2.7031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.6375   -0.9049    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  1  0
 10  9  2  0
M  END
> <ID>
782

> <NAME>
2-nitroaniline

> <SOL>
-1.96

> <SMILES>
O=N(=O)c(c(N)ccc1)c1

> <SOL_classification>
(B) medium

$$$$
3-chloroaniline
  SciTegic05121109362D

  8  8  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  2  8  1  0
  8  6  2  0
M  END
> <ID>
787

> <NAME>
3-chloroaniline

> <SOL>
-1.37

> <SMILES>
Clc(cccc1N)c1

> <SOL_classification>
(B) medium

$$$$
chlorothalonil
  SciTegic05121109362D

 14 14  0  0  0  0            999 V2000
    3.6380   -2.1004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.6380   -2.1004    0.0000 N   0  0
   -2.3383    1.3500    0.0000 Cl  0  0
    0.0000    2.7000    0.0000 Cl  0  0
    2.3383    1.3500    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 Cl  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  6 10  1  0
  5 11  1  0
  4 12  1  0
  3 13  1  0
 13  7  2  0
 13 14  1  0
M  END
> <ID>
792

> <NAME>
chlorothalonil

> <SOL>
-5.64

> <SMILES>
N#Cc(c(c(c(c1C#N)Cl)Cl)Cl)c1Cl

> <SOL_classification>
(A) low

$$$$
fluridone
  SciTegic05121109362D

 24 26  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -6.4978   -0.7562    0.0000 C   0  0
   -6.5005    0.4438    0.0000 F   0  0
   -7.5359   -1.3582    0.0000 F   0  0
   -7.5383   -0.1584    0.0000 F   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 16 21  2  0
 21 22  1  0
 22 23  2  0
 23 14  1  0
 13 24  2  3
 24  2  1  0
M  END
> <ID>
797

> <NAME>
fluridone

> <SOL>
-4.44

> <SMILES>
CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1

> <SOL_classification>
(A) low

$$$$
propanil
  SciTegic05121109362D

 13 13  0  0  0  0            999 V2000
    3.8916   -4.9570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.5548   -3.6021    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
M  END
> <ID>
802

> <NAME>
propanil

> <SOL>
-3

> <SMILES>
CCC(=O)Nc1ccc(Cl)c(Cl)c1

> <SOL_classification>
(A) low

$$$$
alachlor
  SciTegic05121109362D

 18 18  0  0  0  0            999 V2000
    3.6387   -0.8963    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.6387   -0.8963    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
   -1.2938   -3.7562    0.0000 C   0  0
   -1.2891   -5.2570    0.0000 O   0  0
   -2.3260   -5.8609    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.3421   -3.1476    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.3471   -5.8487    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
M  END
> <ID>
807

> <NAME>
alachlor

> <SOL>
-3.26

> <SMILES>
CCc1cccc(CC)c1N(COC)C(=O)CCl

> <SOL_classification>
(A) low

$$$$
ethanethiol
  SciTegic05121109362D

  3  2  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.3394    0.1503    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
M  END
> <ID>
812

> <NAME>
ethanethiol

> <SOL>
-0.6

> <SMILES>
CCS

> <SOL_classification>
(C) high

$$$$
thiourea
  SciTegic05121109362D

  4  3  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.3394    0.1503    0.0000 S   0  0
    1.3000    1.9500    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
M  END
> <ID>
817

> <NAME>
thiourea

> <SOL>
0.32

> <SMILES>
NC(=S)N

> <SOL_classification>
(C) high

$$$$
asulam
  SciTegic05121109362D

 15 15  0  0  0  0            999 V2000
    4.9397   -5.8525    0.0000 C   0  0
    3.9005   -5.2525    0.0000 O   0  0
    3.8995   -3.7516    0.0000 C   0  0
    4.9385   -3.1513    0.0000 O   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.6383   -2.0999    0.0000 O   0  0
    3.6378   -0.9001    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
M  END
> <ID>
822

> <NAME>
asulam

> <SOL>
-1.66

> <SMILES>
COC(=O)NS(=O)(=O)c1ccc(N)cc1

> <SOL_classification>
(B) medium

$$$$
trichlorfon
  SciTegic05121109362D

 12 11  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 O   0  0
    2.6000    0.0000    0.0000 P   0  0
    2.6000   -1.2000    0.0000 O   0  0
    1.2761   -0.7669    0.0000 O   0  0
    1.2770   -1.9669    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    1.9500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.2394    0.5997    0.0000 Cl  0  0
    6.2391   -0.6002    0.0000 Cl  0  0
    5.2000   -1.2000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
M  END
> <ID>
827

> <NAME>
trichlorfon

> <SOL>
-0.22

> <SMILES>
COP(=O)(OC)C(O)C(Cl)(Cl)Cl

> <SOL_classification>
(C) high

$$$$
fenthion
  SciTegic05121109362D

 16 16  0  0  0  0            999 V2000
    3.8916   -4.9570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 P   0  0
    1.5548   -3.6021    0.0000 S   0  0
    2.5903   -4.5339    0.0000 O   0  0
    1.5495   -5.1312    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 S   0  0
   -2.5956    2.7031    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
 16  8  1  0
M  END
> <ID>
832

> <NAME>
fenthion

> <SOL>
-4.57

> <SMILES>
COP(=S)(OC)Oc1ccc(SC)c(C)c1

> <SOL_classification>
(A) low

$$$$
fenitrothion
  SciTegic05121109362D

 17 17  0  0  0  0            999 V2000
    3.8916   -4.9570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 P   0  0
    1.5548   -3.6021    0.0000 S   0  0
    2.5903   -4.5339    0.0000 O   0  0
    1.5495   -5.1312    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5956    2.7031    0.0000 O   0  0
   -3.6375    0.9049    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 11 15  1  0
 15 16  1  0
 15 17  2  0
 17  8  1  0
M  END
> <ID>
837

> <NAME>
fenitrothion

> <SOL>
-4.04

> <SMILES>
COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1

> <SOL_classification>
(A) low

$$$$
iodofenphos
  SciTegic05121109362D

 16 16  0  0  0  0            999 V2000
    6.2387   -0.8917    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 P   0  0
    3.8969    0.4545    0.0000 S   0  0
    5.2216    0.0237    0.0000 O   0  0
    5.2185    1.2237    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 I   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  8  1  0
 15 16  1  0
M  END
> <ID>
842

> <NAME>
iodofenphos

> <SOL>
-6.62

> <SMILES>
COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl

> <SOL_classification>
(A) low

$$$$
hyocholic_acid
  SciTegic05121109362D

 29 32  0  0  0  0            999 V2000
   -4.1792   -0.4015    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0
   -0.4094   -3.7549    0.0000 O   0  0
    0.8212   -1.8067    0.0000 C   0  0
    1.8698   -2.3902    0.0000 O   0  0
    0.8030   -0.3650    0.0000 C   0  0
    2.0440    0.3467    0.0000 C   0  0
    4.5625    0.3285    0.0000 C   0  0
    4.5625    1.8067    0.0000 C   0  0
    3.3032    2.5367    0.0000 C   0  0
    3.3007    4.0378    0.0000 C   0  0
    2.2604    4.6358    0.0000 C   0  0
    4.5988    4.7911    0.0000 C   0  0
    4.5964    6.2919    0.0000 C   0  0
    5.8945    7.0453    0.0000 C   0  0
    5.8925    8.2453    0.0000 O   0  0
    6.9348    6.4473    0.0000 O   0  0
    2.0440    1.7885    0.0000 C   0  0
    2.0413    2.9885    0.0000 C   0  0
    0.8030    2.5185    0.0000 C   0  0
   -0.4562    1.7885    0.0000 C   0  0
   -0.4380    0.3285    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0
   -1.6930    0.8167    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 14 22  1  0
 22 11  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 10  1  0
 26 27  1  0
 27  5  1  0
 27 28  1  0
 27 29  1  0
 29  1  1  0
M  END
> <ID>
848

> <NAME>
hyocholic_acid

> <SOL>
-4.35

> <SMILES>
C1C(O)CC2C(O)C(O)C3C4CCC(C(C)CCC(=O)O)C4(C)CCC3C2(C)C1

> <SOL_classification>
(A) low

$$$$
2-methylpiperazine
  SciTegic05121109362D

  7  7  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  7  5  1  0
M  END
> <ID>
853

> <NAME>
2-methylpiperazine

> <SOL>
0.74

> <SMILES>
N(CCNC1C)C1

> <SOL_classification>
(C) high

$$$$
4-chloroacetanilide
  SciTegic05121109362D

 11 11  0  0  0  0            999 V2000
    3.6331   -3.6060    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.5548   -3.6021    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10  8  2  0
  2 11  1  0
M  END
> <ID>
858

> <NAME>
4-chloroacetanilide

> <SOL>
-2.84

> <SMILES>
O=C(Nc(ccc(c1)Cl)c1)C

> <SOL_classification>
(B) medium

$$$$
4-nitroacetanilide
  SciTegic05121109362D

 13 13  0  0  0  0            999 V2000
    3.6331   -3.6060    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.6387    0.8962    0.0000 O   0  0
   -2.6024    2.6977    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.5548   -3.6021    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  2  0
  4 12  1  0
 12  8  2  0
  2 13  1  0
M  END
> <ID>
863

> <NAME>
4-nitroacetanilide

> <SOL>
-2.69

> <SMILES>
O=C(Nc(ccc(c1)N(=O)=O)c1)C

> <SOL_classification>
(B) medium

$$$$
hydrastine
  SciTegic05121109362D

 28 32  0  0  0  0            999 V2000
   -2.0770   -6.8902    0.0000 C   0  0
   -0.9034   -7.1402    0.0000 O   0  0
    0.1019   -6.0258    0.0000 C   0  0
   -0.3712   -4.6076    0.0000 C   0  0
    0.6318   -3.4658    0.0000 C   0  0
    2.1020   -3.7826    0.0000 C   0  0
    3.3074   -2.9221    0.0000 C   0  0
    4.5235   -3.7821    0.0000 O   0  0
    4.0684   -5.1832    0.0000 C   0  0
    4.7795   -6.1498    0.0000 O   0  0
    2.5751   -5.2008    0.0000 C   0  0
    1.5895   -6.3368    0.0000 C   0  0
    2.0697   -7.7584    0.0000 O   0  0
    1.2777   -8.6600    0.0000 C   0  0
    3.3044   -1.4214    0.0000 C   0  0
    4.6043   -0.6682    0.0000 N   0  0
    5.6440   -1.2674    0.0000 C   0  0
    4.6043    0.8382    0.0000 C   0  0
    3.3044    1.5915    0.0000 C   0  0
    1.9924    0.8382    0.0000 C   0  0
    0.7168    1.5915    0.0000 C   0  0
   -0.5831    0.8382    0.0000 C   0  0
   -2.0045    1.2999    0.0000 O   0  0
   -2.8792    0.0850    0.0000 C   0  0
   -2.0045   -1.1298    0.0000 O   0  0
   -0.5831   -0.6682    0.0000 C   0  0
    0.7168   -1.4214    0.0000 C   0  0
    1.9924   -0.6682    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  6  1  0
 11 12  2  0
 12  3  1  0
 12 13  1  0
 13 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  2  0
 26 27  1  0
 27 28  2  0
 28 15  1  0
 28 20  1  0
M  END
> <ID>
868

> <NAME>
hydrastine

> <SOL>
-4.11

> <SMILES>
COc2ccc1C(OC(=O)c1c2OC)C4N(C)CCc5cc3OCOc3cc45

> <SOL_classification>
(A) low

$$$$
nitrazepam
  SciTegic05121109362D

 21 23  0  0  0  0            999 V2000
    2.9416   -2.3838    0.0000 O   0  0
    2.2325   -1.4158    0.0000 C   0  0
    2.9404    0.0000    0.0000 C   0  0
    2.2507    1.3976    0.0000 N   0  0
    0.7805    1.6880    0.0000 C   0  0
    0.2833    3.1040    0.0000 C   0  0
   -1.1882    3.3930    0.0000 C   0  0
   -1.6738    4.8122    0.0000 C   0  0
   -0.6875    5.9424    0.0000 C   0  0
    0.7844    5.6533    0.0000 C   0  0
    1.2700    4.2341    0.0000 C   0  0
    0.0000    0.7623    0.0000 C   0  0
   -1.4884    1.5247    0.0000 C   0  0
   -2.8315    0.7623    0.0000 C   0  0
   -2.8315   -0.7623    0.0000 C   0  0
   -1.4884   -1.5247    0.0000 C   0  0
    0.0000   -0.7623    0.0000 C   0  0
    0.7442   -1.6517    0.0000 N   0  0
   -4.1323    1.5102    0.0000 N   0  0
   -5.1707    0.9088    0.0000 O   0  0
   -4.1342    2.7102    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18  2  1  0
 14 19  1  0
 19 20  2  0
 19 21  2  0
M  END
> <ID>
873

> <NAME>
nitrazepam

> <SOL>
-3.8

> <SMILES>
O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O

> <SOL_classification>
(A) low

$$$$
dichlorphen
  SciTegic05121109362D

 17 18  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 Cl  0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    4.9328    3.1622    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    0.2470    5.8459    0.0000 Cl  0  0
    1.2934    3.7495    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
  9 16  1  0
 16 14  2  0
  2 17  1  0
 17  6  2  0
M  END
> <ID>
878

> <NAME>
dichlorphen

> <SOL>
-3.95

> <SMILES>
Oc(c(cc(c1)Cl)Cc(c(O)ccc2Cl)c2)c1

> <SOL_classification>
(A) low

$$$$
picloram
  SciTegic05121109362D

 13 13  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6024   -2.6978    0.0000 O   0  0
   -3.6387   -0.8963    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  2  0
 12  2  1  0
 12 13  1  0
M  END
> <ID>
883

> <NAME>
picloram

> <SOL>
-2.75

> <SMILES>
Nc1c(Cl)c(Cl)nc(C(O)=O)c1Cl

> <SOL_classification>
(B) medium

$$$$
L-tyrosine
  SciTegic05121109362D

 13 13  0  0  0  0            999 V2000
    3.8916   -4.9570    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.9336   -3.1588    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.5548   -3.6021    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
  7 13  1  0
 13 12  2  0
M  END
> <ID>
888

> <NAME>
L-tyrosine

> <SOL>
-2.57

> <SMILES>
O=C(O)C(N)Cc(ccc(O)c1)c1

> <SOL_classification>
(B) medium

$$$$
diallate
  SciTegic05121109362D

 15 14  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    1.9500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    2.6031   -1.5008    0.0000 C   0  0
    3.6432   -2.0994    0.0000 C   0  0
    1.5649   -2.1026    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    1.9500    0.0000 O   0  0
    5.2000    0.0000    0.0000 S   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.2000    0.0000 Cl  0  0
    9.0999    0.7500    0.0000 C   0  0
   10.1394    0.1503    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
M  END
> <ID>
893

> <NAME>
diallate

> <SOL>
-4.08

> <SMILES>
CC(C)N(C(C)C)C(=O)SCC(Cl)=CCl

> <SOL_classification>
(A) low

$$$$
butyl-p-hydroxybenzoate
  SciTegic05121109362D

 14 14  0  0  0  0            999 V2000
    3.6375   -0.9049    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1877   -7.2109    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
  8 14  1  0
 14 13  2  0
M  END
> <ID>
898

> <NAME>
butyl-p-hydroxybenzoate

> <SOL>
-2.72

> <SMILES>
O=C(OCCCC)c(ccc(O)c1)c1

> <SOL_classification>
(B) medium

$$$$
propyl_gallate
  SciTegic05121109362D

 15 15  0  0  0  0            999 V2000
    3.6375   -0.9049    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    4.9292   -5.8600    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  7 15  1  0
 15 13  2  0
M  END
> <ID>
903

> <NAME>
propyl_gallate

> <SOL>
-1.78

> <SMILES>
O=C(OCCC)c(cc(O)c(O)c1O)c1

> <SOL_classification>
(B) medium

$$$$
pentyl-4-aminobenzoate
  SciTegic05121109362D

 15 15  0  0  0  0            999 V2000
    6.2253   -8.1139    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.6375   -0.9049    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
M  END
> <ID>
908

> <NAME>
pentyl-4-aminobenzoate

> <SOL>
-3.26

> <SMILES>
CCCCCOC(=O)c1ccc(N)cc1

> <SOL_classification>
(A) low

$$$$
p-terphenyl
  SciTegic05121109362D

 18 20  0  0  0  0            999 V2000
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4930   -3.7570    0.0000 C   0  0
    7.7945   -3.0112    0.0000 C   0  0
    9.0912   -3.7653    0.0000 C   0  0
    9.0864   -5.2653    0.0000 C   0  0
    7.7850   -6.0111    0.0000 C   0  0
    6.4884   -5.2570    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  2  7  1  0
  7  6  2  0
  1  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 11 16  1  0
 16 15  2  0
 10 17  1  0
  1 18  1  0
 18 17  2  0
M  END
> <ID>
913

> <NAME>
p-terphenyl

> <SOL>
-7.11

> <SMILES>
c(c(cccc1)c1)(ccc(c(cccc2)c2)c3)c3

> <SOL_classification>
(A) low

$$$$
2-chloroacetanilide
  SciTegic05121109362D

 11 11  0  0  0  0            999 V2000
    3.6331   -3.6060    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.5548   -3.6021    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  4 10  1  0
 10  8  2  0
  2 11  1  0
M  END
> <ID>
918

> <NAME>
2-chloroacetanilide

> <SOL>
-1.4

> <SMILES>
O=C(Nc(c(ccc1)Cl)c1)C

> <SOL_classification>
(B) medium

$$$$
coniine
  SciTegic05121109362D

  8  8  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5955    2.7031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  1  8  1  0
  8  5  1  0
M  END
> <ID>
923

> <NAME>
coniine

> <SOL>
-1.5

> <SMILES>
N(C(CCC1)CC)C1

> <SOL_classification>
(B) medium

$$$$
estragole
  SciTegic05121109362D

 11 11  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -4.9395    1.3433    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5956   -2.7031    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10  6  2  0
  1 11  1  0
M  END
> <ID>
928

> <NAME>
estragole

> <SOL>
-2.92

> <SMILES>
O(c(ccc(c1)CC=C)c1)C

> <SOL_classification>
(B) medium

$$$$
tetrachloroguaiacol
  SciTegic05121109362D

 13 13  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.0432   -3.5993    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
M  END
> <ID>
933

> <NAME>
tetrachloroguaiacol

> <SOL>
-4.02

> <SMILES>
Clc1c(Cl)c(Cl)c(Cl)c(O)c1OC

> <SOL_classification>
(A) low

$$$$
Rhodanine
  SciTegic05121109362D

  7  7  0  0  0  0            999 V2000
    1.4553   -2.0031    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.4760    0.0000 S   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  6  1  0
M  END
> <ID>
938

> <NAME>
Rhodanine

> <SOL>
-1.77

> <SMILES>
O=C(NC(=S)S1)C1

> <SOL_classification>
(B) medium

$$$$
2,3,4,5-Tetraiodpyrrol
  SciTegic05121109362D

  9  9  0  0  0  0            999 V2000
    1.4553   -2.0031    0.0000 I   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.4553   -2.0031    0.0000 I   0  0
   -2.3548    0.7651    0.0000 I   0  0
    2.3548    0.7651    0.0000 I   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  5  8  1  0
  3  9  1  0
M  END
> <ID>
943

> <NAME>
2,3,4,5-Tetraiodpyrrol

> <SOL>
-3.46

> <SMILES>
Ic1c(nc(c1I)I)I

> <SOL_classification>
(A) low

$$$$
Cytosine
  SciTegic05121109362D

  8  8  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  1  1  0
M  END
> <ID>
948

> <NAME>
Cytosine

> <SOL>
-1.14

> <SMILES>
N1C(=O)N=C(N)C=C1

> <SOL_classification>
(B) medium

$$$$
L-Asparagine
  SciTegic05121109362D

  9  8  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    1.9500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.2000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.2394    0.5997    0.0000 O   0  0
    5.2000   -1.2000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <ID>
953

> <NAME>
L-Asparagine

> <SOL>
-0.74

> <SMILES>
O=C(O)C(N)CC(=O)N

> <SOL_classification>
(C) high

$$$$
Diethyl_Sulfone
  SciTegic05121109362D

  7  6  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 S   0  0
    2.6000   -1.2000    0.0000 O   0  0
    1.5608   -0.6002    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    4.9394    0.1503    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
M  END
> <ID>
958

> <NAME>
Diethyl_Sulfone

> <SOL>
0.04

> <SMILES>
CCS(=O)(=O)CC

> <SOL_classification>
(C) high

$$$$
4-Hydroxypyridine
  SciTegic05121109362D

  7  7  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  1  1  0
M  END
> <ID>
963

> <NAME>
4-Hydroxypyridine

> <SOL>
1.02

> <SMILES>
n1ccc(O)cc1

> <SOL_classification>
(C) high

$$$$
6-Methyluracil
  SciTegic05121109362D

  9  9  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  1  1  0
  8  9  1  0
M  END
> <ID>
968

> <NAME>
6-Methyluracil

> <SOL>
-1.26

> <SMILES>
N1C(=O)NC(=O)C=C1C

> <SOL_classification>
(B) medium

$$$$
L-Arabinose
  SciTegic05121109362D

 10 10  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
 10  8  1  0
M  END
> <ID>
973

> <NAME>
L-Arabinose

> <SOL>
0.39

> <SMILES>
O(C(O)C(O)C(O)C1O)C1

> <SOL_classification>
(C) high

$$$$
2-Mercaptopteridine
  SciTegic05121109362D

 11 12  0  0  0  0            999 V2000
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    1.2964   -2.6973    0.0000 S   0  0
    2.5929   -0.7486    0.0000 N   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 N   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  4  1  0
 10 11  2  0
 11  1  1  0
M  END
> <ID>
978

> <NAME>
2-Mercaptopteridine

> <SOL>
-2.36

> <SMILES>
c1cnc2c(S)ncnc2n1

> <SOL_classification>
(B) medium

$$$$
Benzenesulfonamide
  SciTegic05121109362D

 10 10  0  0  0  0            999 V2000
    3.6384   -0.9011    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    2.5984   -2.7004    0.0000 O   0  0
    3.6377   -2.1009    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5 10  1  0
 10  9  2  0
M  END
> <ID>
983

> <NAME>
Benzenesulfonamide

> <SOL>
-1.56

> <SMILES>
O=S(=O)(N)c(cccc1)c1

> <SOL_classification>
(B) medium

$$$$
Thiram
  SciTegic05121109362D

 12 11  0  0  0  0            999 V2000
    7.7999    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    1.9500    0.0000 S   0  0
    5.2000    0.0000    0.0000 S   0  0
    3.9000    0.7500    0.0000 S   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    0.2606    0.1503    0.0000 C   0  0
    1.3000    1.9500    0.0000 C   0  0
    2.6000   -1.2000    0.0000 S   0  0
    8.8394    0.5997    0.0000 C   0  0
    7.7999   -1.2000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
  1 11  1  0
  1 12  1  0
M  END
> <ID>
988

> <NAME>
Thiram

> <SOL>
-3.9

> <SMILES>
N(C(=S)SSC(N(C)C)=S)(C)C

> <SOL_classification>
(A) low

$$$$
trans-2,5-Dimethylpiperazine
  SciTegic05121109362D

  8  8  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  1  1  0
M  END
> <ID>
993

> <NAME>
trans-2,5-Dimethylpiperazine

> <SOL>
0.49

> <SMILES>
N1C(C)CNC(C)C1

> <SOL_classification>
(C) high

$$$$
m-Iodobenzoic_Acid
  SciTegic05121109362D

 10 10  0  0  0  0            999 V2000
    2.5956   -2.7031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.6375   -0.9049    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 I   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  4 10  1  0
 10  8  2  0
M  END
> <ID>
998

> <NAME>
m-Iodobenzoic_Acid

> <SOL>
-3.27

> <SMILES>
O=C(O)c(cccc1I)c1

> <SOL_classification>
(A) low

$$$$
2-Methoxypteridine
  SciTegic05121109362D

 12 13  0  0  0  0            999 V2000
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    1.2995   -2.9981    0.0000 O   0  0
    2.3396   -3.5967    0.0000 C   0  0
    2.5929   -0.7486    0.0000 N   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 N   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  4  1  0
 11 12  2  0
 12  1  1  0
M  END
> <ID>
1003

> <NAME>
2-Methoxypteridine

> <SOL>
-1.11

> <SMILES>
c1cnc2c(OC)ncnc2n1

> <SOL_classification>
(B) medium

$$$$
7-Methylthiopteridine
  SciTegic05121109362D

 12 13  0  0  0  0            999 V2000
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 S   0  0
   -3.9072   -2.7019    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    2.5929   -0.7486    0.0000 N   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 N   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 12  1  1  0
M  END
> <ID>
1008

> <NAME>
7-Methylthiopteridine

> <SOL>
-1.55

> <SMILES>
c1c(SC)nc2cncnc2n1

> <SOL_classification>
(B) medium

$$$$
Propylthiouracil
  SciTegic05121109362D

 11 11  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 S   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3064   -4.9494    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  1  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <ID>
1013

> <NAME>
Propylthiouracil

> <SOL>
-2.15

> <SMILES>
N1C(=S)NC(=O)C=C1CCC

> <SOL_classification>
(B) medium

$$$$
Chlorquinox
  SciTegic05121109362D

 14 15  0  0  0  0            999 V2000
   -3.6486    1.3517    0.0000 Cl  0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.6486   -1.3517    0.0000 Cl  0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -1.2928   -2.6973    0.0000 Cl  0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 N   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -1.2928    2.6973    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 13  2  1  0
 13 14  1  0
M  END
> <ID>
1018

> <NAME>
Chlorquinox

> <SOL>
-5.43

> <SMILES>
Clc1c(Cl)c(Cl)c2nccnc2c1Cl

> <SOL_classification>
(A) low

$$$$
2,4-D
  SciTegic05121109362D

 13 13  0  0  0  0            999 V2000
    3.8916   -4.9570    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.9336   -3.1588    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 Cl  0  0
    2.3383    1.3500    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
  7 12  1  0
  6 13  1  0
 13 10  2  0
M  END
> <ID>
1023

> <NAME>
2,4-D

> <SOL>
-2.51

> <SMILES>
O=C(O)COc(c(cc(c1)Cl)Cl)c1

> <SOL_classification>
(B) medium

$$$$
Methyl_Salicylate
  SciTegic05121109362D

 11 11  0  0  0  0            999 V2000
    3.6375   -0.9049    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    3.6331   -3.6060    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  5 11  1  0
 11 10  2  0
M  END
> <ID>
1028

> <NAME>
Methyl_Salicylate

> <SOL>
-2.34

> <SMILES>
O=C(OC)c(c(O)ccc1)c1

> <SOL_classification>
(B) medium

$$$$
N-Methylanthranilic_Acid
  SciTegic05121109362D

 11 11  0  0  0  0            999 V2000
    2.5956   -2.7031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.6375   -0.9049    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5955    2.7031    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
  4 11  1  0
 11 10  2  0
M  END
> <ID>
1033

> <NAME>
N-Methylanthranilic_Acid

> <SOL>
-2.88

> <SMILES>
O=C(O)c(c(NC)ccc1)c1

> <SOL_classification>
(B) medium

$$$$
Phenetole
  SciTegic05121109362D

  9  9  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3064   -4.9494    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <ID>
1038

> <NAME>
Phenetole

> <SOL>
-2.33

> <SMILES>
c1ccccc1OCC

> <SOL_classification>
(B) medium

$$$$
Tyramine
  SciTegic05121109362D

 10 10  0  0  0  0            999 V2000
    3.6331   -3.6060    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
M  END
> <ID>
1043

> <NAME>
Tyramine

> <SOL>
-1.12

> <SMILES>
NCCc1ccc(O)cc1

> <SOL_classification>
(B) medium

$$$$
6-Methyl-2,4-heptadione
  SciTegic05121109362D

 10  9  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    1.9500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    1.9500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.5394    0.1503    0.0000 O   0  0
    6.5000    1.9500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <ID>
1048

> <NAME>
6-Methyl-2,4-heptadione

> <SOL>
-1.6

> <SMILES>
CC(C)CC(=O)CC(=O)C

> <SOL_classification>
(B) medium

$$$$
cis-1,2-Dimethylcyclohexane
  SciTegic05121109362D

  8  8  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
M  END
> <ID>
1053

> <NAME>
cis-1,2-Dimethylcyclohexane

> <SOL>
-4.27

> <SMILES>
C1C(C)C(C)CCC1

> <SOL_classification>
(A) low

$$$$
Benazolin
  SciTegic05121109362D

 15 16  0  0  0  0            999 V2000
    4.4530   -2.0330    0.0000 O   0  0
    3.6552   -2.9294    0.0000 C   0  0
    4.0330   -4.0684    0.0000 O   0  0
    2.1855   -2.6254    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
    2.5889    0.0182    0.0000 C   0  0
    3.7889    0.0269    0.0000 O   0  0
    1.7138    1.2033    0.0000 S   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
   -0.9991   -2.7132    0.0000 Cl  0  0
    0.2917   -0.7475    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  5  1  0
 15  9  1  0
M  END
> <ID>
1058

> <NAME>
Benazolin

> <SOL>
-2.61

> <SMILES>
OC(=O)CN1C(=O)Sc2cccc(Cl)c12

> <SOL_classification>
(B) medium

$$$$
DL-2-(2-Chlorophenoxy)propionic_Acid
  SciTegic05121109362D

 13 13  0  0  0  0            999 V2000
    4.9336   -3.1588    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8916   -4.9570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.5548   -3.6021    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
  4 13  1  0
M  END
> <ID>
1063

> <NAME>
DL-2-(2-Chlorophenoxy)propionic_Acid

> <SOL>
-2.22

> <SMILES>
OC(=O)C(Oc1cc(Cl)ccc1)C

> <SOL_classification>
(B) medium

$$$$
Methyl-4-methoxybenzoate
  SciTegic05121109362D

 12 12  0  0  0  0            999 V2000
    3.6375   -0.9049    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    3.6331   -3.6060    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.6387    0.8962    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
  5 12  1  0
 12 11  2  0
M  END
> <ID>
1068

> <NAME>
Methyl-4-methoxybenzoate

> <SOL>
-2.41

> <SMILES>
O=C(OC)c(ccc(OC)c1)c1

> <SOL_classification>
(B) medium

$$$$
Dulcin
  SciTegic05121109362D

 13 13  0  0  0  0            999 V2000
    3.6331   -3.6060    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8969   -0.4545    0.0000 N   0  0
   -4.9395    1.3433    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  2  0
 13  4  1  0
M  END
> <ID>
1073

> <NAME>
Dulcin

> <SOL>
-2.17

> <SMILES>
CCOc1ccc(NC(N)=O)cc1

> <SOL_classification>
(B) medium

$$$$
Pelargonic_Acid
  SciTegic05121109362D

 11 10  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    1.9500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.4393    0.5997    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <ID>
1078

> <NAME>
Pelargonic_Acid

> <SOL>
-2.75

> <SMILES>
O=C(O)CCCCCCCC

> <SOL_classification>
(B) medium

$$$$
Pyrazon
  SciTegic05121109362D

 15 16  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.3380   -3.1546    0.0000 O   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -2.3337   -5.8546    0.0000 Cl  0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0067   -7.2009    0.0000 N   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15  7  1  0
M  END
> <ID>
1083

> <NAME>
Pyrazon

> <SOL>
-2.87

> <SMILES>
c1ccccc1N2C(=O)C(Cl)=C(N)C=N2

> <SOL_classification>
(B) medium

$$$$
Sulfadiazine
  SciTegic05121109362D

 17 18  0  0  0  0            999 V2000
    1.5548   -3.6021    0.0000 O   0  0
    2.5951   -3.0039    0.0000 S   0  0
    1.5568   -2.4023    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8902   -5.2570    0.0000 C   0  0
    5.1877   -6.0097    0.0000 C   0  0
    6.4883   -5.2623    0.0000 C   0  0
    7.5263   -5.8645    0.0000 N   0  0
    6.4914   -3.7623    0.0000 C   0  0
    5.1939   -3.0097    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5 10  1  0
 10  9  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 11 17  1  0
 17 16  2  0
M  END
> <ID>
1088

> <NAME>
Sulfadiazine

> <SOL>
-3.51

> <SMILES>
O=S(=O)(Nc(nccc1)n1)c(ccc(N)c2)c2

> <SOL_classification>
(A) low

$$$$
p-Acetoxy-acetanilide
  SciTegic05121109362D

 14 14  0  0  0  0            999 V2000
    1.5548   -3.6021    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.6331   -3.6060    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8969   -0.4545    0.0000 C   0  0
   -4.9395    1.3433    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  2  0
 14  5  1  0
M  END
> <ID>
1093

> <NAME>
p-Acetoxy-acetanilide

> <SOL>
-1.91

> <SMILES>
CC(=O)Nc1ccc(OC(C)=O)cc1

> <SOL_classification>
(B) medium

$$$$
5,6,7,8-Tetrahydro-2-naphthol
  SciTegic05121109362D

 11 12  0  0  0  0            999 V2000
   -3.6486    1.3517    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
M  END
> <ID>
1098

> <NAME>
5,6,7,8-Tetrahydro-2-naphthol

> <SOL>
-1.99

> <SMILES>
Oc1cc2CCCCc2cc1

> <SOL_classification>
(B) medium

$$$$
Carvacrol
  SciTegic05121109362D

 11 11  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5955   -2.7031    0.0000 C   0  0
   -3.6375   -0.9049    0.0000 C   0  0
    2.3383    1.3500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  3 10  1  0
  2 11  1  0
 11  6  2  0
M  END
> <ID>
1103

> <NAME>
Carvacrol

> <SOL>
-2.08

> <SMILES>
Oc(c(ccc1C(C)C)C)c1

> <SOL_classification>
(B) medium

$$$$
d-Fenchone
  SciTegic05121109362D

 11 12  0  0  0  0            999 V2000
   -1.5067    1.0902    0.0000 O   0  0
   -2.5400    0.4800    0.0000 C   0  0
   -3.8300    1.2300    0.0000 C   0  0
   -3.2100   -0.2200    0.0000 C   0  0
   -3.8300   -1.7200    0.0000 C   0  0
   -5.1100   -0.9800    0.0000 C   0  0
   -5.1100    0.4800    0.0000 C   0  0
   -3.8300    2.4300    0.0000 C   0  0
   -2.5400   -0.9800    0.0000 C   0  0
   -2.0960   -2.0948    0.0000 C   0  0
   -1.7224   -0.1016    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  6  1  0
  3  8  1  0
  2  9  1  0
  9  5  1  0
  9 10  1  0
  9 11  1  0
M  END
> <ID>
1108

> <NAME>
d-Fenchone

> <SOL>
-1.85

> <SMILES>
O=C(C(CC1C2)(C2)C)C1(C)C

> <SOL_classification>
(B) medium

$$$$
l-Menthone
  SciTegic05121109362D

 11 11  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5955    2.7031    0.0000 C   0  0
    3.6375    0.9049    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  0
 11  6  1  0
M  END
> <ID>
1113

> <NAME>
l-Menthone

> <SOL>
-2.49

> <SMILES>
O=C(C(CCC1C)C(C)C)C1

> <SOL_classification>
(B) medium

$$$$
2,4-Dimethylquinoline
  SciTegic05121109362D

 12 13  0  0  0  0            999 V2000
   -1.2964   -1.4973    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2928    2.6973    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.6486   -1.3517    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  2 10  1  0
 10  9  2  0
  1 11  1  0
 11  5  2  0
 11 12  1  0
M  END
> <ID>
1118

> <NAME>
2,4-Dimethylquinoline

> <SOL>
-1.94

> <SMILES>
n(c(c(c(c1)C)ccc2)c2)c1C

> <SOL_classification>
(B) medium

$$$$
Dinitramine
  SciTegic05121109362D

 22 22  0  0  0  0            999 V2000
    3.6331   -3.6060    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8999   -0.7576    0.0000 C   0  0
    4.9372   -1.3609    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.0432   -3.5993    0.0000 O   0  0
   -1.0351   -3.6026    0.0000 O   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5996    2.7004    0.0000 F   0  0
   -3.6378    0.9001    0.0000 F   0  0
   -3.6383    2.0999    0.0000 F   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5955    2.7031    0.0000 O   0  0
    3.6375    0.9049    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  6  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
  7 20  1  0
 20 21  2  0
 20 22  2  0
M  END
> <ID>
1123

> <NAME>
Dinitramine

> <SOL>
-5.47

> <SMILES>
CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O

> <SOL_classification>
(A) low

$$$$
Dimethyl_Carbate
  SciTegic05121109362D

 15 16  0  0  0  0            999 V2000
   -3.5214    2.1099    0.0000 C   0  0
   -3.6849    1.5304    0.0000 C   0  0
   -2.3179    2.1545    0.0000 C   0  0
   -2.3179    4.6507    0.0000 C   0  0
   -0.9064    1.6493    0.0000 C   0  0
    0.0477    0.4929    0.0000 C   0  0
   -0.3728   -0.6310    0.0000 O   0  0
    1.5281    0.7399    0.0000 O   0  0
    2.2915   -0.1860    0.0000 C   0  0
   -0.4903    2.3476    0.0000 C   0  0
    1.0007    2.4712    0.0000 C   0  0
    1.5120    3.5569    0.0000 O   0  0
    1.8572    1.2388    0.0000 O   0  0
    3.0530    1.3384    0.0000 C   0  0
   -1.9910    2.8677    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15  1  1  0
 15  4  1  0
M  END
> <ID>
1128

> <NAME>
Dimethyl_Carbate

> <SOL>
-1.2

> <SMILES>
C1=CC(C2)C(C(=O)OC)C(C(=O)OC)C12

> <SOL_classification>
(B) medium

$$$$
Phenbutamide
  SciTegic05121109362D

 17 17  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 S   0  0
    1.0394   -3.6005    0.0000 O   0  0
    0.0006   -4.2008    0.0000 O   0  0
   -1.2993   -3.7521    0.0000 N   0  0
   -1.2993   -5.2529    0.0000 C   0  0
   -0.2598   -5.8526    0.0000 O   0  0
   -2.5985   -6.0041    0.0000 N   0  0
   -2.5985   -7.5050    0.0000 C   0  0
   -3.8978   -8.2562    0.0000 C   0  0
   -3.8978   -9.7570    0.0000 C   0  0
   -4.9366  -10.3577    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
M  END
> <ID>
1133

> <NAME>
Phenbutamide

> <SOL>
-3.05

> <SMILES>
c1ccccc1S(=O)(=O)NC(=O)NCCCC

> <SOL_classification>
(A) low

$$$$
Ethirimol
  SciTegic05121109362D

 15 15  0  0  0  0            999 V2000
    3.8916   -4.9570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -4.9395    1.3433    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14  5  1  0
 14 15  1  0
M  END
> <ID>
1138

> <NAME>
Ethirimol

> <SOL>
-3.02

> <SMILES>
CCCCc1c(C)nc(NCC)nc1O

> <SOL_classification>
(A) low

$$$$
Quinonamid
  SciTegic05121109362D

 19 20  0  0  0  0            999 V2000
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    1.2964   -2.6973    0.0000 O   0  0
    2.5929   -0.7486    0.0000 C   0  0
    3.6321   -1.3486    0.0000 Cl  0  0
    2.5929    0.7486    0.0000 C   0  0
    3.8911    1.5017    0.0000 N   0  0
    3.8890    3.0026    0.0000 C   0  0
    2.8487    3.6008    0.0000 O   0  0
    5.1872    3.7556    0.0000 C   0  0
    5.1855    4.9556    0.0000 Cl  0  0
    6.2274    3.1575    0.0000 Cl  0  0
    1.2964    1.4973    0.0000 C   0  0
    1.2964    2.6973    0.0000 O   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
 18  4  1  0
 18 19  2  0
 19  1  1  0
M  END
> <ID>
1143

> <NAME>
Quinonamid

> <SOL>
-5.03

> <SMILES>
c1ccc2C(=O)C(Cl)=C(NC(=O)C(Cl)Cl)C(=O)c2c1

> <SOL_classification>
(A) low

$$$$
Quinhydrone
  SciTegic05121109362D

 16 17  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5632   -0.0202    0.0000 C   0  0
   -2.5278   -1.5198    0.0000 C   0  0
   -3.8087   -2.3002    0.0000 C   0  0
   -5.1251   -1.5811    0.0000 C   0  0
   -5.1605   -0.0815    0.0000 C   0  0
   -3.8795    0.6989    0.0000 C   0  0
   -3.9079    1.8986    0.0000 O   0  0
   -3.7804   -3.4999    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2709    1.9497    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
  8 13  1  0
  5 14  1  0
 14 15  2  3
 15  2  1  0
  5 16  1  0
M  END
> <ID>
1148

> <NAME>
Quinhydrone

> <SOL>
-1.73

> <SMILES>
O=C1C=CC(c2cc(ccc2O)O)(C=C1)O

> <SOL_classification>
(B) medium

$$$$
Etryptamine
  SciTegic05121109362D

 15 16  0  0  0  0            999 V2000
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 C   0  0
    2.1855   -2.6254    0.0000 C   0  0
    3.6552   -2.9294    0.0000 C   0  0
    4.1277   -4.3539    0.0000 C   0  0
    5.3028   -4.5970    0.0000 C   0  0
    4.4530   -2.0330    0.0000 N   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 N   0  0
    2.0210    2.1549    0.0000 H   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  4  1  0
 14 15  2  0
 15  1  1  0
M  END
> <ID>
1153

> <NAME>
Etryptamine

> <SOL>
-2.57

> <SMILES>
c1ccc2c(CC(CC)N)cn(H)c2c1

> <SOL_classification>
(B) medium

$$$$
4-Hexylresorcinol
  SciTegic05121109362D

 14 14  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1894    6.0109    0.0000 C   0  0
    5.1876    7.2109    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  1  0
 14  6  2  0
M  END
> <ID>
1158

> <NAME>
4-Hexylresorcinol

> <SOL>
-2.59

> <SMILES>
Oc(c(ccc1O)CCCCCC)c1

> <SOL_classification>
(B) medium

$$$$
Benodanil
  SciTegic05121109362D

 16 17  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 I   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.0351   -3.6026    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <ID>
1163

> <NAME>
Benodanil

> <SOL>
-4.21

> <SMILES>
Ic1ccccc1C(=O)Nc2ccccc2

> <SOL_classification>
(A) low

$$$$
Benfluralin
  SciTegic05121109362D

 23 23  0  0  0  0            999 V2000
    4.9292   -5.8600    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8999   -0.7576    0.0000 C   0  0
    4.9372   -1.3609    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.0432   -3.5994    0.0000 O   0  0
    1.0351   -3.6026    0.0000 O   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5996    2.7004    0.0000 F   0  0
   -3.6378    0.9001    0.0000 F   0  0
   -3.6383    2.0999    0.0000 F   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5955    2.7031    0.0000 O   0  0
    3.6375    0.9049    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 11 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  9 21  1  0
 21 22  2  0
 21 23  2  0
M  END
> <ID>
1168

> <NAME>
Benfluralin

> <SOL>
-5.53

> <SMILES>
CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O

> <SOL_classification>
(A) low

$$$$
Bupirimate
  SciTegic05121109362D

 21 21  0  0  0  0            999 V2000
    3.8916   -4.9570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -4.9395    1.3433    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 S   0  0
   -2.3421   -3.1476    0.0000 O   0  0
   -1.3020   -2.5494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 N   0  0
   -2.3471   -5.8487    0.0000 C   0  0
   -0.2688   -5.8520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14  5  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <ID>
1173

> <NAME>
Bupirimate

> <SOL>
-4.16

> <SMILES>
CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C

> <SOL_classification>
(A) low

$$$$
o,p'-DDT
  SciTegic05121109362D

 19 20  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2049    2.6909    0.0000 Cl  0  0
   -2.6061    2.9986    0.0000 C   0  0
   -3.6472    3.5953    0.0000 Cl  0  0
   -2.6100    4.1985    0.0000 Cl  0  0
   -1.5689    3.6022    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END
> <ID>
1178

> <NAME>
o,p'-DDT

> <SOL>
-6.62

> <SMILES>
Clc1ccc(cc1)C(c2ccccc2Cl)C(Cl)(Cl)Cl

> <SOL_classification>
(A) low

$$$$
Diphenic_Acid
  SciTegic05121109362D

 18 19  0  0  0  0            999 V2000
    3.6381   -0.9059    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5949   -2.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    5.1993    2.9963    0.0000 C   0  0
    5.1969    1.4963    0.0000 C   0  0
    1.3042    3.7557    0.0000 C   0  0
    1.3079    4.9556    0.0000 O   0  0
    0.4365    3.2586    0.0000 O   0  0
    3.8967    0.7484    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
  6 14  1  0
 14 10  2  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
  4 18  1  0
 18 17  2  0
M  END
> <ID>
1183

> <NAME>
Diphenic_Acid

> <SOL>
-2.28

> <SMILES>
O=C(O)c(c(c(c(ccc1)C(=O)O)c1)ccc2)c2

> <SOL_classification>
(B) medium

$$$$
Benzoin
  SciTegic05121109362D

 15 16  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.0351   -3.6026    0.0000 O   0  0
    1.3039   -3.7494    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
M  END
> <ID>
1188

> <NAME>
Benzoin

> <SOL>
-2.85

> <SMILES>
c1ccccc1C(=O)Oc2ccccc2

> <SOL_classification>
(B) medium

$$$$
Pindone
  SciTegic05121109362D

 17 18  0  0  0  0            999 V2000
    4.7008   -0.9930    0.0000 O   0  0
    4.0872    0.0382    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138   -1.2033    0.0000 C   0  0
    2.0907   -2.3426    0.0000 O   0  0
    0.2917   -0.7475    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    1.7138    1.2033    0.0000 C   0  0
    2.0825    2.3453    0.0000 O   0  0
    4.8208    1.3475    0.0000 C   0  0
    6.0207    1.3637    0.0000 C   0  0
    5.4070    2.3946    0.0000 C   0  0
    4.2072    2.3788    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  6 11  1  0
 11 10  2  0
  3 12  1  0
 12  7  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  END
> <ID>
1193

> <NAME>
Pindone

> <SOL>
-4.11

> <SMILES>
O=C(C(C(=O)c(c1ccc2)c2)C1=O)C(C)(C)C

> <SOL_classification>
(A) low

$$$$
Methapyrilene
  SciTegic05121109362D

 18 19  0  0  0  0            999 V2000
    4.9298   -5.8604    0.0000 C   0  0
    3.8917   -5.2586    0.0000 N   0  0
    2.8516   -5.8570    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 C   0  0
    2.5966   -1.5042    0.0000 N   0  0
    3.8990   -0.7582    0.0000 C   0  0
    5.1966   -1.5123    0.0000 C   0  0
    6.5510   -0.8979    0.0000 C   0  0
    7.5493   -2.0175    0.0000 C   0  0
    6.7930   -3.3129    0.0000 C   0  0
    5.3273   -2.9939    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END
> <ID>
1198

> <NAME>
Methapyrilene

> <SOL>
-2.64

> <SMILES>
CN(C)CCN(Cc1cccs1)c2ccccn2

> <SOL_classification>
(B) medium

$$$$
Morin
  SciTegic05121109362D

 22 24  0  0  0  0            999 V2000
   -3.6486    1.3517    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -1.2928   -2.6973    0.0000 O   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    1.2964   -2.6973    0.0000 O   0  0
    2.5929   -0.7486    0.0000 C   0  0
    3.6321   -1.3486    0.0000 O   0  0
    2.5929    0.7486    0.0000 C   0  0
    3.8926    1.4990    0.0000 C   0  0
    5.1905    0.7469    0.0000 C   0  0
    6.4908    1.4949    0.0000 C   0  0
    6.4931    2.9949    0.0000 C   0  0
    7.5333    3.5932    0.0000 O   0  0
    5.1953    3.7469    0.0000 C   0  0
    3.8951    2.9990    0.0000 C   0  0
    2.8568    3.6007    0.0000 O   0  0
    1.2964    1.4973    0.0000 O   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21  6  1  0
 21 22  2  0
 22  2  1  0
M  END
> <ID>
1203

> <NAME>
Morin

> <SOL>
-3.08

> <SMILES>
Oc1cc(O)c2C(=O)C(O)=C(c3ccc(O)cc3O)Oc2c1

> <SOL_classification>
(A) low

$$$$
Bendroflumethiazide
  SciTegic05121109362D

 27 29  0  0  0  0            999 V2000
   -4.9497    0.8990    0.0000 N   0  0
   -3.9106    1.4992    0.0000 S   0  0
   -3.9112    2.6992    0.0000 O   0  0
   -4.9500    2.0989    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    3.8942   -1.4964    0.0000 C   0  0
    5.1929   -0.7441    0.0000 C   0  0
    6.4946   -1.4896    0.0000 C   0  0
    7.7910   -0.7351    0.0000 C   0  0
    7.7858    0.7649    0.0000 C   0  0
    6.4842    1.5104    0.0000 C   0  0
    5.1877    0.7559    0.0000 C   0  0
    2.5929    0.7486    0.0000 N   0  0
    1.2964    1.4973    0.0000 S   0  0
    0.2433    2.0726    0.0000 O   0  0
    2.3495    2.0727    0.0000 O   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9106   -1.4992    0.0000 C   0  0
   -3.9112   -2.6992    0.0000 F   0  0
   -4.9497   -0.8990    0.0000 F   0  0
   -4.9500   -2.0989    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  1  0
 18 19  1  0
 19  7  1  0
 19 20  2  0
 19 21  2  0
  8 22  1  0
 22 23  2  0
 23  5  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <ID>
1208

> <NAME>
Bendroflumethiazide

> <SOL>
-3.59

> <SMILES>
NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F

> <SOL_classification>
(A) low

$$$$
Oxadiazon
  SciTegic05121109362D

 22 23  0  0  0  0            999 V2000
    4.9395   -1.3433    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8969    0.4545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 Cl  0  0
    0.0000    3.0008    0.0000 N   0  0
   -1.2149    3.8587    0.0000 N   0  0
   -0.7536    5.2860    0.0000 C   0  0
    0.7463    5.2884    0.0000 O   0  0
    1.2121    3.8625    0.0000 C   0  0
    2.3518    3.4867    0.0000 O   0  0
   -1.6362    6.4967    0.0000 C   0  0
   -2.8295    6.3701    0.0000 C   0  0
   -1.1495    7.5936    0.0000 C   0  0
   -2.3426    7.4667    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  2  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
M  END
> <ID>
1213

> <NAME>
Oxadiazon

> <SOL>
-5.69

> <SMILES>
CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2=O)C(C)(C)C

> <SOL_classification>
(A) low

$$$$
Metolachlor
  SciTegic05121109362D

 19 19  0  0  0  0            999 V2000
    3.6387   -0.8963    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.3421   -3.1476    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6078   -5.9988    0.0000 O   0  0
    2.6103   -7.1988    0.0000 C   0  0
   -1.2938   -3.7562    0.0000 C   0  0
   -2.3351   -3.1598    0.0000 O   0  0
   -1.2891   -5.2570    0.0000 C   0  0
   -2.3260   -5.8609    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
M  END
> <ID>
1218

> <NAME>
Metolachlor

> <SOL>
-2.73

> <SMILES>
CCc1cccc(C)c1N(C(C)COC)C(=O)CCl

> <SOL_classification>
(B) medium

$$$$
Hematein
  SciTegic05121109362D

 22 25  0  0  0  0            999 V2000
    6.9331    0.3103    0.0000 O   0  0
    5.7333    0.3344    0.0000 C   0  0
    4.9569   -0.9436    0.0000 C   0  0
    3.4400   -0.9078    0.0000 C   0  0
    2.4367   -2.0305    0.0000 C   0  0
    1.0750   -1.4214    0.0000 C   0  0
    1.0770   -2.6214    0.0000 O   0  0
   -0.2747   -2.0305    0.0000 C   0  0
   -1.4930   -1.1228    0.0000 O   0  0
   -1.3258    0.3344    0.0000 C   0  0
   -2.5203    1.2542    0.0000 C   0  0
   -3.6250    0.7856    0.0000 O   0  0
   -2.3530    2.7353    0.0000 C   0  0
   -3.3206    3.4451    0.0000 O   0  0
   -0.9794    3.3444    0.0000 C   0  0
    0.2031    2.4367    0.0000 C   0  0
    0.0358    0.9436    0.0000 C   0  0
    1.2542    0.0597    0.0000 C   0  0
    2.7114    0.3822    0.0000 C   0  0
    3.4758    1.6961    0.0000 C   0  0
    4.9928    1.6722    0.0000 C   0  0
    5.6102    2.7012    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 10  1  0
 17 18  1  0
 18  6  1  0
 18 19  2  3
 19  4  1  0
 19 20  1  0
 20 21  2  3
 21  2  1  0
 21 22  1  0
M  END
> <ID>
1223

> <NAME>
Hematein

> <SOL>
-2.7

> <SMILES>
O=C1C=C2CC3(O)COc4c(O)c(O)ccc4C3=C2C=C1O

> <SOL_classification>
(B) medium

$$$$
Fenarimol
  SciTegic05121109362D

 22 24  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.0394    3.6005    0.0000 O   0  0
    1.2993    3.7521    0.0000 C   0  0
    2.5988    3.0029    0.0000 C   0  0
    3.8973    3.7537    0.0000 C   0  0
    3.8964    5.2537    0.0000 C   0  0
    2.5969    6.0029    0.0000 C   0  0
    4.9352    5.8544    0.0000 Cl  0  0
    1.2983    5.2521    0.0000 C   0  0
   -1.2996    2.2502    0.0000 C   0  0
   -1.2993    0.7502    0.0000 C   0  0
   -2.5983    0.0000    0.0000 C   0  0
   -3.8974    0.7498    0.0000 C   0  0
   -3.8977    2.2498    0.0000 C   0  0
   -0.2600    0.1504    0.0000 Cl  0  0
   -2.5987    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
  6 12  1  0
 12 10  2  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 14 18  1  0
 13 19  1  0
 19 17  2  0
  3 20  2  0
 20 21  1  0
  1 22  1  0
 22 21  2  0
M  END
> <ID>
1228

> <NAME>
Fenarimol

> <SOL>
-4.38

> <SMILES>
n(cc(C(O)(c(ccc(c1)Cl)c1)c(c(ccc2)Cl)c2)cn3)c3

> <SOL_classification>
(A) low

$$$$
Antazoline
  SciTegic05121109362D

 20 22  0  0  0  0            999 V2000
   -0.0548   -3.1268    0.0000 N   0  0
   -1.0619   -4.2384    0.0000 C   0  0
   -0.3159   -5.5398    0.0000 C   0  0
    1.1523   -5.2324    0.0000 N   0  0
    1.2947   -3.7520    0.0000 C   0  0
    2.5952   -3.0030    0.0000 C   0  0
    2.5977   -1.5021    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8983   -0.7531    0.0000 C   0  0
    3.9008    0.7478    0.0000 C   0  0
    5.1995    1.4983    0.0000 C   0  0
    5.1989    2.9983    0.0000 C   0  0
    3.8996    3.7479    0.0000 C   0  0
    2.6009    2.9974    0.0000 C   0  0
    2.6014    1.4974    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <ID>
1233

> <NAME>
Antazoline

> <SOL>
-2.6

> <SMILES>
N1CCN=C1CN(c2ccccc2)Cc3ccccc3

> <SOL_classification>
(B) medium

$$$$
Dienestrol
  SciTegic05121109362D

 20 21  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2938   -3.7562    0.0000 C   0  0
   -1.2900   -4.9562    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6008   -2.9940    0.0000 C   0  0
    2.5970   -1.7940    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    1.3071   -9.4503    0.0000 O   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
M  END
> <ID>
1237

> <NAME>
Dienestrol

> <SOL>
-4.95

> <SMILES>
c1cc(O)ccc1C(C=C)C(C=C)c2ccc(O)cc2

> <SOL_classification>
(A) low

$$$$
Hexestrol
  SciTegic05121109362D

 20 21  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2938   -3.7562    0.0000 C   0  0
   -1.2900   -4.9562    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6008   -2.9940    0.0000 C   0  0
    2.5970   -1.7940    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    1.3071   -9.4503    0.0000 O   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
M  END
> <ID>
1242

> <NAME>
Hexestrol

> <SOL>
-4.43

> <SMILES>
c1cc(O)ccc1C(CC)C(CC)c2ccc(O)cc2

> <SOL_classification>
(A) low

$$$$
Hydrocinchonine
  SciTegic05121109362D

 22 25  0  0  0  0            999 V2000
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    1.2995    2.9981    0.0000 C   0  0
    0.2613    3.5999    0.0000 O   0  0
    2.6003    3.7467    0.0000 C   0  0
    2.6031    5.2567    0.0000 N   0  0
    3.8533    5.9830    0.0000 C   0  0
    3.9023    5.4225    0.0000 C   0  0
    3.9469    3.6587    0.0000 C   0  0
    5.2434    3.7700    0.0000 C   0  0
    5.2161    5.2157    0.0000 C   0  0
    6.5033    6.0042    0.0000 C   0  0
    6.4733    7.2039    0.0000 C   0  0
    3.9572    2.9799    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 13  1  0
M  END
> <ID>
1253

> <NAME>
Hydrocinchonine

> <SOL>
-2.63

> <SMILES>
c12ccccc1nccc2C(O)C3N(C4)CCC(C4CC)C3

> <SOL_classification>
(B) medium

$$$$
Epitiostanol
  SciTegic05121109362D

 21 25  0  0  0  0            999 V2000
   -4.4300   -1.3900    0.0000 C   0  0
   -6.8300   -1.8100    0.0000 S   0  0
   -4.4100   -2.7900    0.0000 C   0  0
   -3.1800   -3.4800    0.0000 C   0  0
   -1.9700   -2.7600    0.0000 C   0  0
   -0.7400   -3.4500    0.0000 C   0  0
    0.4600   -2.7400    0.0000 C   0  0
    0.4400   -1.3400    0.0000 C   0  0
    1.6500   -0.6200    0.0000 C   0  0
    4.0900   -0.6000    0.0000 C   0  0
    4.0700    0.8100    0.0000 C   0  0
    2.8400    1.5000    0.0000 C   0  0
    2.8247    2.6999    0.0000 O   0  0
    1.6300    0.7800    0.0000 C   0  0
    1.6168    1.9799    0.0000 C   0  0
    0.4100    1.4700    0.0000 C   0  0
   -0.8000    0.7500    0.0000 C   0  0
   -0.7800   -0.6400    0.0000 C   0  0
   -1.9900   -1.3600    0.0000 C   0  0
   -2.0032   -0.1601    0.0000 C   0  0
   -3.2100   -0.6700    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  2  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18  8  1  0
 18 19  1  0
 19  5  1  0
 19 20  1  0
 19 21  1  0
 21  1  1  0
M  END
> <ID>
1258

> <NAME>
Epitiostanol

> <SOL>
-5.41

> <SMILES>
C1(S5)C5CC2CCC3C4CCC(O)C4(C)CCC3C2(C)C1

> <SOL_classification>
(A) low

$$$$
Prochlorperazine
  SciTegic05121109362D

 25 28  0  0  0  0            999 V2000
    6.2917    8.0488    0.0000 C   0  0
    5.2468    7.4587    0.0000 N   0  0
    3.9549    8.2209    0.0000 C   0  0
    2.6489    7.4832    0.0000 C   0  0
    2.6346    5.9832    0.0000 N   0  0
    1.3293    5.2425    0.0000 C   0  0
    1.3173    3.7417    0.0000 C   0  0
    0.0120    3.0009    0.0000 C   0  0
    0.0000    1.5002    0.0000 N   0  0
   -1.2989    0.7501    0.0000 C   0  0
   -2.5978    1.5002    0.0000 C   0  0
   -3.8968    0.7501    0.0000 C   0  0
   -3.8968   -0.7501    0.0000 C   0  0
   -2.5978   -1.5002    0.0000 C   0  0
   -1.2989   -0.7501    0.0000 C   0  0
    0.0000   -1.5002    0.0000 S   0  0
    1.2806   -0.7501    0.0000 C   0  0
    2.5978   -1.5002    0.0000 C   0  0
    3.8968   -0.7501    0.0000 C   0  0
    3.8968    0.7501    0.0000 C   0  0
    4.9360    1.3500    0.0000 Cl  0  0
    2.5978    1.5002    0.0000 C   0  0
    1.2806    0.7501    0.0000 C   0  0
    3.9266    5.2210    0.0000 C   0  0
    5.2327    5.9587    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23  9  1  0
 23 17  1  0
  5 24  1  0
 24 25  1  0
 25  2  1  0
M  END
> <ID>
1264

> <NAME>
Prochlorperazine

> <SOL>
-4.4

> <SMILES>
CN4CCN(CCCN2c1ccccc1Sc3ccc(Cl)cc23)CC4

> <SOL_classification>
(A) low

$$$$
Abietic_Acid
  SciTegic05121109362D

 22 24  0  0  0  0            999 V2000
    4.3666    2.6386    0.0000 O   0  0
    4.3433    1.4389    0.0000 C   0  0
    5.3709    0.8191    0.0000 O   0  0
    3.0631    0.6928    0.0000 C   0  0
    1.7503    0.0000    0.0000 C   0  0
    0.4558    0.6928    0.0000 C   0  0
   -0.8205    0.0000    0.0000 C   0  0
   -0.8205   -1.5498    0.0000 C   0  0
    0.4558   -2.2973    0.0000 C   0  0
   -2.1332   -2.2973    0.0000 C   0  0
   -3.4277   -1.5498    0.0000 C   0  0
   -3.4277    0.0000    0.0000 C   0  0
   -4.7215   -2.3100    0.0000 C   0  0
   -5.7658   -1.7188    0.0000 C   0  0
   -4.7117   -3.5099    0.0000 C   0  0
   -2.1332    0.6928    0.0000 C   0  0
    0.4558    2.1879    0.0000 C   0  0
    1.7503    2.9537    0.0000 C   0  0
   -0.5755    1.3064    0.0000 C   0  0
    1.7503   -1.5498    0.0000 C   0  0
    3.0631    2.1879    0.0000 C   0  0
    3.0128   -0.5061    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
  7 16  1  0
 16 12  1  0
  6 17  1  0
 17 18  1  0
  6 19  1  0
  5 20  1  0
 20  9  1  0
  4 21  1  0
 21 18  1  0
  4 22  1  0
M  END
> <ID>
1270

> <NAME>
Abietic_Acid

> <SOL>
-3.8

> <SMILES>
O=C(O)C(C(C(C(C(=C1)C=C(C2)C(C)C)C2)(CC3)C)C1)(C3)C

> <SOL_classification>
(A) low

$$$$
Ethisterone
  SciTegic05121109362D

 23 26  0  0  0  0            999 V2000
   -4.1792   -0.4015    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0
    0.8212   -1.8067    0.0000 C   0  0
    0.8030   -0.3650    0.0000 C   0  0
    2.0440    0.3467    0.0000 C   0  0
    4.5625    0.3285    0.0000 C   0  0
    4.5625    1.8067    0.0000 C   0  0
    3.3032    2.5367    0.0000 C   0  0
    2.2475    3.1071    0.0000 O   0  0
    4.5984    3.2544    0.0000 C   0  0
    5.6339    3.8610    0.0000 C   0  0
    2.0440    1.7885    0.0000 C   0  0
    1.0061    1.1862    0.0000 C   0  0
    0.8030    2.5185    0.0000 C   0  0
   -0.4562    1.7885    0.0000 C   0  0
   -0.4380    0.3285    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0
   -1.6930    0.8167    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  3  0
 12 16  1  0
 16  9  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20  8  1  0
 20 21  1  0
 21  5  1  0
 21 22  1  0
 21 23  1  0
 23  1  1  0
M  END
> <ID>
1275

> <NAME>
Ethisterone

> <SOL>
-5.66

> <SMILES>
C1C(=O)C=C2CCC3C4CCC(O)(C#C)C4(C)CCC3C2(C)C1

> <SOL_classification>
(A) low

$$$$
Ethyl_Biscoumacetate
  SciTegic05121109362D

 30 33  0  0  0  0            999 V2000
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 O   0  0
    2.5929   -0.7486    0.0000 C   0  0
    3.6321   -1.3486    0.0000 O   0  0
    2.5929    0.7486    0.0000 C   0  0
    3.8905    1.5029    0.0000 C   0  0
    3.8888    3.0037    0.0000 C   0  0
    2.8487    3.6022    0.0000 O   0  0
    5.1872    3.7564    0.0000 O   0  0
    5.1855    5.2572    0.0000 C   0  0
    6.2237    5.8590    0.0000 C   0  0
    5.1929    0.7569    0.0000 C   0  0
    5.2050   -0.7548    0.0000 C   0  0
    4.1689   -1.3602    0.0000 O   0  0
    6.5033   -1.5003    0.0000 C   0  0
    6.5066   -2.9973    0.0000 C   0  0
    7.8049   -3.7427    0.0000 C   0  0
    9.0998   -2.9911    0.0000 C   0  0
    9.0965   -1.4941    0.0000 C   0  0
    7.7982   -0.7486    0.0000 C   0  0
    7.7949    0.7484    0.0000 O   0  0
    6.4874    1.5096    0.0000 C   0  0
    6.4878    2.7096    0.0000 O   0  0
    1.2964    1.4973    0.0000 C   0  0
    1.2964    2.6973    0.0000 O   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  1  0
 25 15  1  0
 25 26  2  0
  8 27  2  3
 27 28  1  0
 27 29  1  0
 29  4  1  0
 29 30  2  0
 30  1  1  0
M  END
> <ID>
1280

> <NAME>
Ethyl_Biscoumacetate

> <SOL>
-3.66

> <SMILES>
c1ccc2OC(=O)C(C(C(=O)OCC)C3=C(O)c4ccccc4OC3=O)=C(O)c2c1

> <SOL_classification>
(A) low

$$$$
Amikacin
  SciTegic05121109362D

 40 42  0  0  0  0            999 V2000
    2.6153  -11.7021    0.0000 N   0  0
    2.6135  -10.5021    0.0000 C   0  0
    1.3132   -9.7527    0.0000 C   0  0
    1.3111   -8.2519    0.0000 C   0  0
    2.3496   -7.6507    0.0000 O   0  0
    0.0107   -7.5025    0.0000 C   0  0
   -1.0279   -8.1036    0.0000 O   0  0
    0.0086   -6.0017    0.0000 N   0  0
   -1.2918   -5.2523    0.0000 C   0  0
   -2.5887   -6.0060    0.0000 C   0  0
   -3.8899   -5.2597    0.0000 C   0  0
   -4.9274   -5.8626    0.0000 N   0  0
   -3.8941   -3.7597    0.0000 C   0  0
   -5.1945   -3.0103    0.0000 O   0  0
   -6.4941   -3.7609    0.0000 C   0  0
   -6.4909   -5.2610    0.0000 O   0  0
   -7.7883   -6.0138    0.0000 C   0  0
   -7.7819   -7.5147    0.0000 C   0  0
   -6.7405   -8.1109    0.0000 N   0  0
   -9.0890   -5.2667    0.0000 C   0  0
  -10.1269   -5.8689    0.0000 O   0  0
   -9.0923   -3.7667    0.0000 C   0  0
  -10.1328   -3.1690    0.0000 O   0  0
   -7.7949   -3.0138    0.0000 C   0  0
   -7.7975   -1.8138    0.0000 O   0  0
   -2.5972   -3.0060    0.0000 C   0  0
   -2.6007   -1.8060    0.0000 O   0  0
   -1.2961   -3.7523    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    0.0029   -1.5000    0.0000 C   0  0
    1.3033   -0.7523    0.0000 O   0  0
    1.3061    0.7477    0.0000 C   0  0
    2.6088    1.4930    0.0000 C   0  0
    3.6461    0.8895    0.0000 O   0  0
    0.0085    1.5001    0.0000 C   0  0
    0.0107    2.7001    0.0000 O   0  0
   -1.2920    0.7525    0.0000 C   0  0
   -2.3301    1.3545    0.0000 N   0  0
   -1.2948   -0.7475    0.0000 C   0  0
   -2.3351   -1.3455    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 15  1  0
 24 25  1  0
 13 26  1  0
 26 27  1  0
 26 28  1  0
 28  9  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 30  1  0
 39 40  1  0
M  END
> <ID>
1285

> <NAME>
Amikacin

> <SOL>
-0.5

> <SMILES>
NCCC(O)C(=O)NC2CC(N)C(OC1OC(CN)C(O)C(O)C1O)C(O)C2OC3OC(CO)C(O)C(N)C3O

> <SOL_classification>
(C) high

$$$$
Glyburide
  SciTegic05121109362D

 33 35  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.6387   -0.8963    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.0351   -3.6026    0.0000 O   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.9100   -8.2497    0.0000 C   0  0
    3.9100   -9.7497    0.0000 C   0  0
    2.6110  -10.4997    0.0000 C   0  0
    2.6110  -12.0005    0.0000 S   0  0
    1.5716  -12.6002    0.0000 O   0  0
    2.6105  -13.2005    0.0000 O   0  0
    3.9103  -12.7517    0.0000 N   0  0
    3.9104  -14.2525    0.0000 C   0  0
    2.8709  -14.8522    0.0000 O   0  0
    5.2096  -15.0037    0.0000 N   0  0
    5.2097  -16.5046    0.0000 C   0  0
    6.5072  -17.2573    0.0000 C   0  0
    6.5042  -18.7573    0.0000 C   0  0
    5.2036  -19.5047    0.0000 C   0  0
    3.9061  -18.7520    0.0000 C   0  0
    3.9091  -17.2520    0.0000 C   0  0
    1.3119   -9.7497    0.0000 C   0  0
    1.3119   -8.2497    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9  1  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 18 32  1  0
 32 33  2  0
 33 15  1  0
M  END
> <ID>
1290

> <NAME>
Glyburide

> <SOL>
-5.09

> <SMILES>
c1c(Cl)ccc(OC)c1C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2

> <SOL_classification>
(A) low

$$$$
Diosgenin
  SciTegic05121109362D

 30 35  0  0  0  0            999 V2000
   -5.8127   -1.0986    0.0000 C   0  0
   -5.8127   -2.6167    0.0000 C   0  0
   -6.8481   -3.2233    0.0000 O   0  0
   -4.4943   -3.3558    0.0000 C   0  0
   -3.2160   -2.6167    0.0000 C   0  0
   -1.9176   -3.3558    0.0000 C   0  0
   -0.5992   -2.6167    0.0000 C   0  0
   -0.5992   -1.0986    0.0000 C   0  0
    0.6991   -0.3396    0.0000 C   0  0
    2.1173   -0.8190    0.0000 C   0  0
    3.0162    0.3995    0.0000 C   0  0
    4.4344    0.8589    0.0000 O   0  0
    4.4943    2.2372    0.0000 C   0  0
    5.6329    2.6966    0.0000 O   0  0
    7.3308    2.1773    0.0000 C   0  0
    8.0499    3.5355    0.0000 C   0  0
    8.9510    4.3280    0.0000 C   0  0
    6.7715    3.0562    0.0000 C   0  0
    5.3732    3.5355    0.0000 C   0  0
    3.0162    2.8364    0.0000 C   0  0
    2.6858    3.9901    0.0000 C   0  0
    2.1173    1.5980    0.0000 C   0  0
    0.6991    1.1186    0.0000 C   0  0
    0.8275    2.3117    0.0000 C   0  0
   -0.5992    1.8976    0.0000 C   0  0
   -1.9176    1.1186    0.0000 C   0  0
   -1.9176   -0.3396    0.0000 C   0  0
   -3.2160   -1.0986    0.0000 C   0  0
   -3.2119    0.1014    0.0000 C   0  0
   -4.4943   -0.3396    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 13  1  0
 13 20  1  0
 20 21  1  0
 20 22  1  0
 22 11  1  0
 22 23  1  0
 23  9  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27  8  1  0
 27 28  1  0
 28  5  1  0
 28 29  1  0
 28 30  1  0
 30  1  1  0
M  END
> <ID>
1295

> <NAME>
Diosgenin

> <SOL>
-7.32

> <SMILES>
C1C(O)CC2=CCC3C4CC5OC6(OCC(C)CC6)C(C)C5C4(C)CCC3C2(C)C1

> <SOL_classification>
(A) low

$$$$