177
 OpenBabel09110715422D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.7500    0.0000 O   0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0
    2.5369    0.2500    0.0000 C   0  0  0  0  0
    3.7130    0.2131    0.0000 H   0  0  0  0  0
    3.9399    1.0600    0.0000 H   0  0  0  0  0
    3.0930    1.2869    0.0000 H   0  0  0  0  0
    2.0000    0.5600    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  3  7  1  0  0  0
M  END
>  <ID>
1

>  <ID_CPDBAS_original>
2

>  <Chemical name>
Acetaldehyde

>  <CAS_RN>
75-07-0

>  <TD50_Rat>
153

$$$$
5324280
 OpenBabel09110715422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.0600    0.0000 O   0  0  0  0  0
    3.7321    0.5600    0.0000 N   0  0  0  0  0
    2.0000    0.5600    0.0000 C   0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0
    5.1350    0.3700    0.0000 H   0  0  0  0  0
    2.3100    1.0969    0.0000 H   0  0  0  0  0
    1.4631    0.8700    0.0000 H   0  0  0  0  0
    1.6900    0.0231    0.0000 H   0  0  0  0  0
    2.8660   -0.5600    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  9  1  0  0  0
M  END
>  <ID>
2

>  <ID_CPDBAS_original>
4

>  <Chemical name>
Acetaldehyde oxime

>  <CAS_RN>
107-29-9

>  <TD50_Rat>
NP

$$$$
178
 OpenBabel09110715422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.8660   -1.0600    0.0000 O   0  0  0  0  0
    3.7321    0.4400    0.0000 N   0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0
    4.2690    0.1300    0.0000 H   0  0  0  0  0
    3.7321    1.0600    0.0000 H   0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
M  END
>  <ID>
3

>  <ID_CPDBAS_original>
5

>  <Chemical name>
Acetamide

>  <CAS_RN>
60-35-5

>  <TD50_Rat>
180

$$$$
1989
 OpenBabel09110715422D

 42 43  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 S   0  0  0  0  0
    2.0000    0.0000    0.0000 O   0  0  0  0  0
    4.0000    0.0000    0.0000 O   0  0  0  0  0
    4.7321    1.0000    0.0000 O   0  0  0  0  0
    3.8660   -4.5000    0.0000 O   0  0  0  0  0
    3.0000    1.0000    0.0000 N   0  0  0  0  0
    3.8660    2.5000    0.0000 N   0  0  0  0  0
    2.1340   -4.5000    0.0000 C   0  0  0  0  0
    4.7321    3.0000    0.0000 C   0  0  0  0  0
    4.7321    4.0000    0.0000 C   0  0  0  0  0
    5.5981    2.5000    0.0000 C   0  0  0  0  0
    6.4641    3.0000    0.0000 C   0  0  0  0  0
    5.5981    4.5000    0.0000 C   0  0  0  0  0
    6.4641    4.0000    0.0000 C   0  0  0  0  0
    3.8660    1.5000    0.0000 C   0  0  0  0  0
    3.0000   -4.0000    0.0000 C   0  0  0  0  0
    3.0000   -1.0000    0.0000 C   0  0  0  0  0
    3.0000   -3.0000    0.0000 C   0  0  0  0  0
    2.1340   -1.5000    0.0000 C   0  0  0  0  0
    3.8660   -1.5000    0.0000 C   0  0  0  0  0
    2.1340   -2.5000    0.0000 C   0  0  0  0  0
    3.8660   -2.5000    0.0000 C   0  0  0  0  0
    2.4631    1.3100    0.0000 H   0  0  0  0  0
    3.3291    2.8100    0.0000 H   0  0  0  0  0
    1.8240   -3.9631    0.0000 H   0  0  0  0  0
    1.5970   -4.8100    0.0000 H   0  0  0  0  0
    2.4440   -5.0369    0.0000 H   0  0  0  0  0
    4.7321    2.3800    0.0000 H   0  0  0  0  0
    5.9966    2.0251    0.0000 H   0  0  0  0  0
    5.1995    2.0251    0.0000 H   0  0  0  0  0
    4.1215    3.8923    0.0000 H   0  0  0  0  0
    4.5200    4.5826    0.0000 H   0  0  0  0  0
    7.0747    3.1077    0.0000 H   0  0  0  0  0
    6.6762    2.4174    0.0000 H   0  0  0  0  0
    5.1995    4.9749    0.0000 H   0  0  0  0  0
    5.9966    4.9749    0.0000 H   0  0  0  0  0
    6.6762    4.5826    0.0000 H   0  0  0  0  0
    7.0747    3.8923    0.0000 H   0  0  0  0  0
    1.5970   -1.1900    0.0000 H   0  0  0  0  0
    4.4030   -1.1900    0.0000 H   0  0  0  0  0
    1.5970   -2.8100    0.0000 H   0  0  0  0  0
    4.4030   -2.8100    0.0000 H   0  0  0  0  0
  1  2  2  0  0  0
  1  3  2  0  0  0
  1  6  1  0  0  0
  1 17  1  0  0  0
  4 15  2  0  0  0
  5 16  2  0  0  0
  6 15  1  0  0  0
  6 23  1  0  0  0
  7  9  1  0  0  0
  7 15  1  0  0  0
  7 24  1  0  0  0
  8 16  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 28  1  0  0  0
 10 13  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 14  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 16 18  1  0  0  0
 17 19  2  0  0  0
 17 20  1  0  0  0
 18 21  2  0  0  0
 18 22  1  0  0  0
 19 21  1  0  0  0
 19 39  1  0  0  0
 20 22  2  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
M  END
>  <ID>
4

>  <ID_CPDBAS_original>
7

>  <Chemical name>
Acetohexamide

>  <CAS_RN>
968-81-0

>  <TD50_Rat>
NP

$$$$
4415524
 OpenBabel09110715422D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.1974   -0.4468    0.0000 S   0  0  0  0  0
    8.7665    0.4197    0.0000 O   0  0  0  0  0
   10.7345    1.1191    0.0000 O   0  0  0  0  0
   11.2697   -0.5282    0.0000 O   0  5  0  0  0
   10.5266    0.1410    0.0000 N   0  3  0  0  0
    4.4373   -0.1681    0.0000 N   0  0  0  0  0
    3.6942    0.5011    0.0000 N   0  0  0  0  0
    5.6974    1.0920    0.0000 N   0  0  0  0  0
    2.5352   -0.7861    0.0000 C   0  0  0  0  0
    2.0000    0.8612    0.0000 C   0  0  0  0  0
    2.7431    0.1921    0.0000 C   0  0  0  0  0
    5.3884    0.1410    0.0000 C   0  0  0  0  0
    9.5755   -0.1681    0.0000 C   0  0  0  0  0
    7.0064    0.1410    0.0000 C   0  0  0  0  0
    7.9575   -0.1681    0.0000 C   0  0  0  0  0
    6.6974    1.0920    0.0000 C   0  0  0  0  0
    9.2665   -1.1191    0.0000 C   0  0  0  0  0
    8.2665   -1.1191    0.0000 C   0  0  0  0  0
    4.3084   -0.7745    0.0000 H   0  0  0  0  0
    1.5393    1.2761    0.0000 H   0  0  0  0  0
    1.5851    0.4004    0.0000 H   0  0  0  0  0
    1.9288   -0.6572    0.0000 H   0  0  0  0  0
    2.4063   -1.3925    0.0000 H   0  0  0  0  0
    3.1417   -0.9150    0.0000 H   0  0  0  0  0
    2.4149    1.3219    0.0000 H   0  0  0  0  0
    7.0618    1.5936    0.0000 H   0  0  0  0  0
    9.6309   -1.6207    0.0000 H   0  0  0  0  0
    7.9021   -1.6207    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  1 14  1  0  0  0
  2 13  1  0  0  0
  2 15  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  6 19  1  0  0  0
  7 11  2  0  0  0
  8 12  2  0  0  0
  8 16  1  0  0  0
  9 11  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 10 25  1  0  0  0
 13 17  2  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 15 18  2  0  0  0
 16 26  1  0  0  0
 17 18  1  0  0  0
 17 27  1  0  0  0
 18 28  1  0  0  0
M  END
>  <ID>
5

>  <ID_CPDBAS_original>
8

>  <Chemical name>
Acetone[4-(5-nitro-2-furyl)-2-thiazolyl] hydrazone

>  <CAS_RN>
18523-69-8

>  <TD50_Rat>
6.05

$$$$
6342
 OpenBabel09110715422D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.5000    0.0000 N   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0
    4.0421   -0.0369    0.0000 H   0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0
    3.4221    1.0369    0.0000 H   0  0  0  0  0
  1  3  3  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
M  END
>  <ID>
6

>  <ID_CPDBAS_original>
9

>  <Chemical name>
Acetonitrile

>  <CAS_RN>
75-05-8

>  <TD50_Rat>
NP

$$$$
67180
 OpenBabel09110715422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.2500    0.0000 O   0  0  0  0  0
    3.7321    0.7500    0.0000 N   0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    5.1350    0.5600    0.0000 H   0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0
    2.2460   -0.7500    0.0000 H   0  0  0  0  0
    2.8660   -1.3700    0.0000 H   0  0  0  0  0
    3.4860   -0.7500    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  2  5  2  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
M  END
>  <ID>
7

>  <ID_CPDBAS_original>
10

>  <Chemical name>
Acetoxime

>  <CAS_RN>
127-06-0

>  <TD50_Rat>
12.1

$$$$
36868
 OpenBabel09110715422D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.7321   -0.2500    0.0000 O   0  0  0  0  0
    8.1424    0.0547    0.0000 O   0  0  0  0  0
    8.1424   -1.5547    0.0000 O   0  0  0  0  0
    2.8660    1.2500    0.0000 O   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0
    8.7260   -0.7500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0
    3.7321    1.7500    0.0000 C   0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0
    4.5981   -0.3700    0.0000 H   0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0
    9.1869   -1.1647    0.0000 H   0  0  0  0  0
    9.1869   -0.3353    0.0000 H   0  0  0  0  0
    5.1350    1.5600    0.0000 H   0  0  0  0  0
    3.7321    2.3700    0.0000 H   0  0  0  0  0
    3.1951    1.4400    0.0000 H   0  0  0  0  0
    6.3301    0.8700    0.0000 H   0  0  0  0  0
    6.3301   -2.3700    0.0000 H   0  0  0  0  0
    4.9272   -1.5600    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  8  1  0  0  0
  2  7  1  0  0  0
  2 11  1  0  0  0
  3  7  1  0  0  0
  3 12  1  0  0  0
  4  8  2  0  0  0
  5  9  1  0  0  0
  5 13  1  0  0  0
  5 17  1  0  0  0
  6  8  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  9 10  2  0  0  0
  9 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 16  1  0  0  0
 14 26  1  0  0  0
 15 16  2  0  0  0
 15 27  1  0  0  0
 16 28  1  0  0  0
M  END
>  <ID>
8

>  <ID_CPDBAS_original>
11

>  <Chemical name>
1'-Acetoxysafrole

>  <CAS_RN>
34627-78-6

>  <TD50_Rat>
25

$$$$
19998
 OpenBabel09110715422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.0000   -2.2500    0.0000 O   0  0  0  0  0
    3.7321   -2.2500    0.0000 N   0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    3.7321    1.7500    0.0000 C   0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0
    3.7321    3.7500    0.0000 C   0  0  0  0  0
    4.2690   -2.5600    0.0000 H   0  0  0  0  0
    2.2460   -3.7500    0.0000 H   0  0  0  0  0
    2.8660   -4.3700    0.0000 H   0  0  0  0  0
    3.4860   -3.7500    0.0000 H   0  0  0  0  0
    2.3291   -1.0600    0.0000 H   0  0  0  0  0
    5.1350   -1.0600    0.0000 H   0  0  0  0  0
    2.3291    0.5600    0.0000 H   0  0  0  0  0
    5.1350    0.5600    0.0000 H   0  0  0  0  0
    2.3291    1.9400    0.0000 H   0  0  0  0  0
    5.1350    1.9400    0.0000 H   0  0  0  0  0
    2.3291    3.5600    0.0000 H   0  0  0  0  0
    5.1350    3.5600    0.0000 H   0  0  0  0  0
    3.7321    4.3700    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  5  8  1  0  0  0
  5  9  2  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  6 11  2  0  0  0
  7 12  2  0  0  0
  7 13  1  0  0  0
  8 10  2  0  0  0
  8 21  1  0  0  0
  9 11  1  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 11 24  1  0  0  0
 12 15  1  0  0  0
 12 25  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 16  1  0  0  0
 14 28  1  0  0  0
 15 16  2  0  0  0
 15 27  1  0  0  0
 16 29  1  0  0  0
M  END
>  <ID>
9

>  <ID_CPDBAS_original>
16

>  <Chemical name>
4-Acetylaminobiphenyl

>  <CAS_RN>
4075-79-0

>  <TD50_Rat>
1.18

$$$$
34209
 OpenBabel09110715422D

 30 32  0  0  0  0  0  0  0  0999 V2000
    8.3031    0.3583    0.0000 O   0  0  0  0  0
    6.6498    0.8744    0.0000 N   0  0  0  0  0
    7.9235    2.0482    0.0000 C   0  0  0  0  0
    4.5274    0.2754    0.0000 C   0  0  0  0  0
    7.6255    1.0936    0.0000 C   0  0  0  0  0
    6.3518   -0.0801    0.0000 C   0  0  0  0  0
    5.3364   -0.3124    0.0000 C   0  0  0  0  0
    3.7183   -0.3124    0.0000 C   0  0  0  0  0
    5.0274   -1.2635    0.0000 C   0  0  0  0  0
    4.0274   -1.2635    0.0000 C   0  0  0  0  0
    7.0547   -0.8488    0.0000 C   0  0  0  0  0
    2.7029   -0.0801    0.0000 C   0  0  0  0  0
    5.7123   -2.0482    0.0000 C   0  0  0  0  0
    3.3424   -2.0482    0.0000 C   0  0  0  0  0
    6.7328   -1.8395    0.0000 C   0  0  0  0  0
    2.0000   -0.8488    0.0000 C   0  0  0  0  0
    2.3219   -1.8395    0.0000 C   0  0  0  0  0
    6.2296    1.3303    0.0000 H   0  0  0  0  0
    8.5153    1.8634    0.0000 H   0  0  0  0  0
    8.1082    2.6400    0.0000 H   0  0  0  0  0
    7.3316    2.2330    0.0000 H   0  0  0  0  0
    4.9422    0.7361    0.0000 H   0  0  0  0  0
    4.1125    0.7361    0.0000 H   0  0  0  0  0
    7.6607   -0.7176    0.0000 H   0  0  0  0  0
    2.5182    0.5117    0.0000 H   0  0  0  0  0
    5.5139   -2.6356    0.0000 H   0  0  0  0  0
    3.5408   -2.6356    0.0000 H   0  0  0  0  0
    7.1459   -2.3018    0.0000 H   0  0  0  0  0
    1.3940   -0.7176    0.0000 H   0  0  0  0  0
    1.9088   -2.3018    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  2 18  1  0  0  0
  3  5  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  6  7  1  0  0  0
  6 11  2  0  0  0
  7  9  2  0  0  0
  8 10  1  0  0  0
  8 12  2  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 14  2  0  0  0
 11 15  1  0  0  0
 11 24  1  0  0  0
 12 16  1  0  0  0
 12 25  1  0  0  0
 13 15  2  0  0  0
 13 26  1  0  0  0
 14 17  1  0  0  0
 14 27  1  0  0  0
 15 28  1  0  0  0
 16 17  2  0  0  0
 16 29  1  0  0  0
 17 30  1  0  0  0
M  END
>  <ID>
10

>  <ID_CPDBAS_original>
17

>  <Chemical name>
1-Acetylaminofluorene

>  <CAS_RN>
28314-03-6

>  <TD50_Rat>
NP

$$$$
5897
 OpenBabel09110715422D

 30 32  0  0  0  0  0  0  0  0999 V2000
    8.3987   -1.3027    0.0000 O   0  0  0  0  0
    8.0321    0.3901    0.0000 N   0  0  0  0  0
    9.6814   -0.1388    0.0000 C   0  0  0  0  0
    4.5274    1.3027    0.0000 C   0  0  0  0  0
    8.7040   -0.3504    0.0000 C   0  0  0  0  0
    7.0547    0.1784    0.0000 C   0  0  0  0  0
    5.3364    0.7149    0.0000 C   0  0  0  0  0
    3.7183    0.7149    0.0000 C   0  0  0  0  0
    5.0274   -0.2362    0.0000 C   0  0  0  0  0
    4.0274   -0.2362    0.0000 C   0  0  0  0  0
    6.3518    0.9471    0.0000 C   0  0  0  0  0
    6.7328   -0.8122    0.0000 C   0  0  0  0  0
    2.7029    0.9471    0.0000 C   0  0  0  0  0
    5.7123   -1.0209    0.0000 C   0  0  0  0  0
    3.3424   -1.0209    0.0000 C   0  0  0  0  0
    2.0000    0.1784    0.0000 C   0  0  0  0  0
    2.3219   -0.8122    0.0000 C   0  0  0  0  0
    8.2214    0.9805    0.0000 H   0  0  0  0  0
    9.8126   -0.7447    0.0000 H   0  0  0  0  0
   10.2873   -0.0075    0.0000 H   0  0  0  0  0
    9.5501    0.4672    0.0000 H   0  0  0  0  0
    4.9422    1.7634    0.0000 H   0  0  0  0  0
    4.1125    1.7634    0.0000 H   0  0  0  0  0
    6.5365    1.5390    0.0000 H   0  0  0  0  0
    7.1459   -1.2745    0.0000 H   0  0  0  0  0
    2.5182    1.5390    0.0000 H   0  0  0  0  0
    5.5139   -1.6083    0.0000 H   0  0  0  0  0
    3.5408   -1.6083    0.0000 H   0  0  0  0  0
    1.3940    0.3097    0.0000 H   0  0  0  0  0
    1.9088   -1.2745    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  2 18  1  0  0  0
  3  5  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  6 11  2  0  0  0
  6 12  1  0  0  0
  7  9  2  0  0  0
  7 11  1  0  0  0
  8 10  1  0  0  0
  8 13  2  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 15  2  0  0  0
 11 24  1  0  0  0
 12 14  2  0  0  0
 12 25  1  0  0  0
 13 16  1  0  0  0
 13 26  1  0  0  0
 14 27  1  0  0  0
 15 17  1  0  0  0
 15 28  1  0  0  0
 16 17  2  0  0  0
 16 29  1  0  0  0
 17 30  1  0  0  0
M  END
>  <ID>
11

>  <ID_CPDBAS_original>
18

>  <Chemical name>
2-Acetylaminofluorene

>  <CAS_RN>
53-96-3

>  <TD50_Rat>
1.22

$$$$
34210
 OpenBabel09110715422D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.0333   -1.3406    0.0000 O   0  0  0  0  0
    5.3923   -0.7864    0.0000 N   0  0  0  0  0
    5.7328   -2.4846    0.0000 C   0  0  0  0  0
    4.5274    2.4846    0.0000 C   0  0  0  0  0
    6.0528   -1.5372    0.0000 C   0  0  0  0  0
    5.7123    0.1610    0.0000 C   0  0  0  0  0
    5.3364    1.8968    0.0000 C   0  0  0  0  0
    3.7183    1.8968    0.0000 C   0  0  0  0  0
    5.0274    0.9458    0.0000 C   0  0  0  0  0
    4.0274    0.9458    0.0000 C   0  0  0  0  0
    6.7328    0.3698    0.0000 C   0  0  0  0  0
    6.3518    2.1291    0.0000 C   0  0  0  0  0
    2.7029    2.1291    0.0000 C   0  0  0  0  0
    3.3424    0.1610    0.0000 C   0  0  0  0  0
    7.0547    1.3604    0.0000 C   0  0  0  0  0
    2.0000    1.3604    0.0000 C   0  0  0  0  0
    2.3219    0.3698    0.0000 C   0  0  0  0  0
    4.7844   -0.9083    0.0000 H   0  0  0  0  0
    5.1454   -2.2862    0.0000 H   0  0  0  0  0
    5.5344   -3.0720    0.0000 H   0  0  0  0  0
    6.3202   -2.6830    0.0000 H   0  0  0  0  0
    4.9422    2.9454    0.0000 H   0  0  0  0  0
    4.1125    2.9454    0.0000 H   0  0  0  0  0
    7.1459   -0.0926    0.0000 H   0  0  0  0  0
    6.5365    2.7209    0.0000 H   0  0  0  0  0
    2.5182    2.7209    0.0000 H   0  0  0  0  0
    3.5408   -0.4264    0.0000 H   0  0  0  0  0
    7.6607    1.4916    0.0000 H   0  0  0  0  0
    1.3940    1.4916    0.0000 H   0  0  0  0  0
    1.9088   -0.0926    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  2 18  1  0  0  0
  3  5  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  6  9  1  0  0  0
  6 11  2  0  0  0
  7  9  2  0  0  0
  7 12  1  0  0  0
  8 10  1  0  0  0
  8 13  2  0  0  0
  9 10  1  0  0  0
 10 14  2  0  0  0
 11 15  1  0  0  0
 11 24  1  0  0  0
 12 15  2  0  0  0
 12 25  1  0  0  0
 13 16  1  0  0  0
 13 26  1  0  0  0
 14 17  1  0  0  0
 14 27  1  0  0  0
 15 28  1  0  0  0
 16 17  2  0  0  0
 16 29  1  0  0  0
 17 30  1  0  0  0
M  END
>  <ID>
12

>  <ID_CPDBAS_original>
19

>  <Chemical name>
4-Acetylaminofluorene

>  <CAS_RN>
28322-02-3

>  <TD50_Rat>
NP

$$$$
2018
 OpenBabel09110715422D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.8660   -3.3450    0.0000 O   0  0  0  0  0
    2.0000   -1.8450    0.0000 O   0  0  0  0  0
    5.4641    2.1550    0.0000 O   0  0  0  0  0
    3.7321    2.1550    0.0000 N   0  0  0  0  0
    3.7321   -1.8450    0.0000 C   0  0  0  0  0
    4.5981    3.6550    0.0000 C   0  0  0  0  0
    2.8660   -2.3450    0.0000 C   0  0  0  0  0
    4.5981    2.6550    0.0000 C   0  0  0  0  0
    3.7321    1.1550    0.0000 C   0  0  0  0  0
    3.7321   -0.8450    0.0000 C   0  0  0  0  0
    2.8660    0.6550    0.0000 C   0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0
    2.8660   -0.3450    0.0000 C   0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0
    2.3291   -3.6550    0.0000 H   0  0  0  0  0
    3.1951    2.4650    0.0000 H   0  0  0  0  0
    3.9441   -2.4276    0.0000 H   0  0  0  0  0
    4.3426   -1.7373    0.0000 H   0  0  0  0  0
    4.5981    4.2750    0.0000 H   0  0  0  0  0
    3.9781    3.6550    0.0000 H   0  0  0  0  0
    5.2181    3.6550    0.0000 H   0  0  0  0  0
    5.1350    0.9650    0.0000 H   0  0  0  0  0
    2.3291    0.9650    0.0000 H   0  0  0  0  0
    5.1350   -0.6550    0.0000 H   0  0  0  0  0
    2.3291   -0.6550    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 15  1  0  0  0
  2  7  2  0  0  0
  3  8  2  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  4 16  1  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  8  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  9 11  2  0  0  0
  9 12  1  0  0  0
 10 13  2  0  0  0
 10 14  1  0  0  0
 11 13  1  0  0  0
 11 23  1  0  0  0
 12 14  2  0  0  0
 12 22  1  0  0  0
 13 25  1  0  0  0
 14 24  1  0  0  0
M  END
>  <ID>
13

>  <ID_CPDBAS_original>
20

>  <Chemical name>
4-Acetylaminophenylacetic acid

>  <CAS_RN>
18699-02-0

>  <TD50_Rat>
NP

$$$$
12035
 OpenBabel09110715422D

 19 18  0  0  0  0  0  0  0  0999 V2000
    3.4030   -1.1900    0.0000 S   0  0  0  0  0
    2.5369    0.3100    0.0000 O   0  0  0  0  0
    3.4030    1.8100    0.0000 O   0  0  0  0  0
    6.0010   -0.6900    0.0000 O   0  0  0  0  0
    5.1350    0.8100    0.0000 N   0  0  0  0  0
    4.2690    0.3100    0.0000 C   0  0  0  0  0
    4.2690   -0.6900    0.0000 C   0  0  0  0  0
    6.8671    0.8100    0.0000 C   0  0  0  0  0
    3.4030    0.8100    0.0000 C   0  0  0  0  0
    6.0010    0.3100    0.0000 C   0  0  0  0  0
    3.4030   -1.8100    0.0000 H   0  0  0  0  0
    2.0000    0.6200    0.0000 H   0  0  0  0  0
    5.1350    1.4300    0.0000 H   0  0  0  0  0
    4.2690    0.9300    0.0000 H   0  0  0  0  0
    4.4810   -1.2726    0.0000 H   0  0  0  0  0
    4.8796   -0.5823    0.0000 H   0  0  0  0  0
    7.1771    0.2731    0.0000 H   0  0  0  0  0
    7.4040    1.1200    0.0000 H   0  0  0  0  0
    6.5571    1.3469    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 11  1  0  0  0
  2  9  1  0  0  0
  2 12  1  0  0  0
  3  9  2  0  0  0
  4 10  2  0  0  0
  6  5  1  1  0  0
  5 10  1  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8 10  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
M  END
>  <ID>
14

>  <ID_CPDBAS_original>
21

>  <Chemical name>
N-acetylcysteine

>  <CAS_RN>
616-91-1

>  <TD50_Rat>
NP

$$$$
7847
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.7500    0.0000 O   0  0  0  0  0
    2.5369    0.2500    0.0000 C   0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0
    2.0000    0.5600    0.0000 H   0  0  0  0  0
    3.4030    1.3700    0.0000 H   0  0  0  0  0
    4.2690   -0.3700    0.0000 H   0  0  0  0  0
    4.8059    0.5600    0.0000 H   0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
M  END
>  <ID>
15

>  <ID_CPDBAS_original>
23

>  <Chemical name>
Acrolein

>  <CAS_RN>
107-02-8

>  <TD50_Rat>
NP

$$$$
62477
 OpenBabel09110715422D

 23 22  0  0  0  0  0  0  0  0999 V2000
    5.4641    1.0000    0.0000 O   0  0  0  0  0
    3.7321    1.0000    0.0000 O   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    4.5981    1.1200    0.0000 H   0  0  0  0  0
    5.9316    0.0251    0.0000 H   0  0  0  0  0
    6.7287    0.0251    0.0000 H   0  0  0  0  0
    3.2646    0.0251    0.0000 H   0  0  0  0  0
    2.4675    0.0251    0.0000 H   0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0
    6.8862    1.5369    0.0000 H   0  0  0  0  0
    7.7331    1.3100    0.0000 H   0  0  0  0  0
    7.5062    0.4631    0.0000 H   0  0  0  0  0
    5.1350   -0.8100    0.0000 H   0  0  0  0  0
    3.7321   -1.6200    0.0000 H   0  0  0  0  0
    3.1951   -0.6900    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  8  1  0  0  0
  3 10  1  0  0  0
  4  7  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8  9  2  0  0  0
  8 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
M  END
>  <ID>
16

>  <ID_CPDBAS_original>
24

>  <Chemical name>
Acrolein diethylacetal

>  <CAS_RN>
3054-95-3

>  <TD50_Rat>
NP

$$$$
6285579
 OpenBabel09110715422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    5.4641    0.0600    0.0000 O   0  0  0  0  0
    4.5981    0.5600    0.0000 N   0  0  0  0  0
    3.7321    0.0600    0.0000 C   0  0  0  0  0
    2.8660    0.5600    0.0000 C   0  0  0  0  0
    2.0000    0.0600    0.0000 C   0  0  0  0  0
    6.0010    0.3700    0.0000 H   0  0  0  0  0
    3.7321   -0.5600    0.0000 H   0  0  0  0  0
    2.8660    1.1800    0.0000 H   0  0  0  0  0
    1.4631    0.3700    0.0000 H   0  0  0  0  0
    2.0000   -0.5600    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
M  END
>  <ID>
17

>  <ID_CPDBAS_original>
25

>  <Chemical name>
Acrolein oxime

>  <CAS_RN>
5314-33-0

>  <TD50_Rat>
NP

$$$$
345512
 OpenBabel09110715422D

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.8717    0.7508    0.0000 O   0  0  0  0  0
    4.6176   -2.4065    0.0000 O   0  0  0  0  0
    3.7759    2.2477    0.0000 O   0  0  0  0  0
    6.3740    0.7477    0.0000 N   0  0  0  0  0
    2.0000    0.2609    0.0000 C   0  0  0  0  0
    7.2400    0.2477    0.0000 C   0  0  0  0  0
    6.0606   -3.8131    0.0000 C   0  0  0  0  0
    5.0606   -3.8170    0.0000 C   0  0  0  0  0
    5.5573   -2.9490    0.0000 C   0  0  0  0  0
    6.4927   -2.3993    0.0000 C   0  0  0  0  0
    6.4759   -1.3144    0.0000 C   0  0  0  0  0
    3.7319    0.2409    0.0000 C   0  0  0  0  0
    4.6260   -1.3216    0.0000 C   0  0  0  0  0
    4.6419    1.7477    0.0000 C   0  0  0  0  0
    5.5080    0.2477    0.0000 C   0  0  0  0  0
    6.3740    1.7477    0.0000 C   0  0  0  0  0
    5.5240   -0.7938    0.0000 C   0  0  0  0  0
    4.6419    0.7477    0.0000 C   0  0  0  0  0
    5.5080    2.2477    0.0000 C   0  0  0  0  0
    3.7239   -0.8007    0.0000 C   0  0  0  0  0
    7.2840    2.2545    0.0000 C   0  0  0  0  0
    5.4919    3.2892    0.0000 C   0  0  0  0  0
    7.2920    3.2961    0.0000 C   0  0  0  0  0
    6.3899    3.8170    0.0000 C   0  0  0  0  0
    2.3038   -0.2796    0.0000 H   0  0  0  0  0
    1.4595   -0.0429    0.0000 H   0  0  0  0  0
    1.6962    0.8014    0.0000 H   0  0  0  0  0
    7.5500    0.7846    0.0000 H   0  0  0  0  0
    7.7769   -0.0623    0.0000 H   0  0  0  0  0
    6.9300   -0.2892    0.0000 H   0  0  0  0  0
    5.5987   -4.1249    0.0000 H   0  0  0  0  0
    4.7527   -4.3551    0.0000 H   0  0  0  0  0
    4.5225   -3.5090    0.0000 H   0  0  0  0  0
    6.5963   -3.5010    0.0000 H   0  0  0  0  0
    6.3727   -4.3488    0.0000 H   0  0  0  0  0
    5.5249   -4.1252    0.0000 H   0  0  0  0  0
    7.0332   -2.7031    0.0000 H   0  0  0  0  0
    7.0068   -0.9941    0.0000 H   0  0  0  0  0
    3.1858   -1.1087    0.0000 H   0  0  0  0  0
    7.8173    1.9384    0.0000 H   0  0  0  0  0
    4.9514    3.5930    0.0000 H   0  0  0  0  0
    7.8301    3.6041    0.0000 H   0  0  0  0  0
    6.3875    4.4370    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1 12  1  0  0  0
  2  9  1  0  0  0
  2 13  1  0  0  0
  3 14  2  0  0  0
  4  6  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  9  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 17  1  0  0  0
 11 38  1  0  0  0
 12 18  2  0  0  0
 12 20  1  0  0  0
 13 17  1  0  0  0
 13 20  2  0  0  0
 14 18  1  0  0  0
 14 19  1  0  0  0
 15 17  2  0  0  0
 15 18  1  0  0  0
 16 19  1  0  0  0
 16 21  2  0  0  0
 19 22  2  0  0  0
 20 39  1  0  0  0
 21 23  1  0  0  0
 21 40  1  0  0  0
 22 24  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
M  END
>  <ID>
18

>  <ID_CPDBAS_original>
26

>  <Chemical name>
Acronycine

>  <CAS_RN>
7008-42-6

>  <TD50_Rat>
0.505

$$$$
6579
 OpenBabel09110715422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.7321   -1.0600    0.0000 O   0  0  0  0  0
    4.5981    0.4400    0.0000 N   0  0  0  0  0
    3.7321   -0.0600    0.0000 C   0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0
    5.1350    0.1300    0.0000 H   0  0  0  0  0
    4.5981    1.0600    0.0000 H   0  0  0  0  0
    2.8660    1.0600    0.0000 H   0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0
    2.0000   -0.6800    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
M  END
>  <ID>
19

>  <ID_CPDBAS_original>
27

>  <Chemical name>
Acrylamide

>  <CAS_RN>
79-06-1

>  <TD50_Rat>
3.75

$$$$
6581
 OpenBabel09110715422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0
    4.2690    1.3700    0.0000 H   0  0  0  0  0
    5.1350   -0.3700    0.0000 H   0  0  0  0  0
    5.6719    0.5600    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
M  END
>  <ID>
20

>  <ID_CPDBAS_original>
28

>  <Chemical name>
Acrylic acid

>  <CAS_RN>
79-10-7

>  <TD50_Rat>
NP

$$$$
7855
 OpenBabel09110715422D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.5000    0.0000 N   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0
    3.7321    0.0000    0.0000 C   0  0  0  0  0
    2.8660   -1.1200    0.0000 H   0  0  0  0  0
    2.0000    0.6200    0.0000 H   0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0
  1  4  3  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
M  END
>  <ID>
21

>  <ID_CPDBAS_original>
29

>  <Chemical name>
Acrylonitrile

>  <CAS_RN>
107-13-1

>  <TD50_Rat>
16.9

$$$$
2019
 OpenBabel09110715422D

176182  0  0  0  0  0  0  0  0999 V2000
   14.1565    2.2148    0.0000 O   0  0  0  0  0
    7.1958   -3.7447    0.0000 O   0  0  0  0  0
   12.4428   -3.8196    0.0000 O   0  0  0  0  0
   13.3194   -0.2950    0.0000 O   0  0  0  0  0
    9.8342   -0.2750    0.0000 O   0  0  0  0  0
   12.4245    2.1948    0.0000 O   0  0  0  0  0
    8.0444   -5.2547    0.0000 O   0  0  0  0  0
   16.7255    4.7447    0.0000 O   0  0  0  0  0
    3.7435   -2.7049    0.0000 O   0  0  0  0  0
   16.7717    0.7449    0.0000 O   0  0  0  0  0
    7.2305   -0.7449    0.0000 O   0  0  0  0  0
   16.7023    6.7445    0.0000 O   0  0  0  0  0
    2.0000   -3.6846    0.0000 O   0  0  0  0  0
   13.2500    5.7046    0.0000 O   0  0  0  0  0
    4.5690   -6.2145    0.0000 O   0  0  0  0  0
   15.9729   -3.8437    0.0000 O   0  0  0  0  0
   15.0513   -0.2750    0.0000 N   0  0  0  0  0
    8.9509   -1.7649    0.0000 N   0  0  0  0  0
   15.9729   -1.7954    0.0000 N   0  0  0  0  0
   14.1333    4.2147    0.0000 N   0  0  0  0  0
    5.4523   -4.7246    0.0000 N   0  0  0  0  0
   17.5972    4.2547    0.0000 N   0  0  0  0  0
    3.7550   -1.7048    0.0000 N   0  0  0  0  0
   15.8537    5.2346    0.0000 N   0  0  0  0  0
    3.7319   -3.7047    0.0000 N   0  0  0  0  0
   15.8884    2.2348    0.0000 N   0  0  0  0  0
    6.3472   -2.2349    0.0000 N   0  0  0  0  0
   12.4428   -1.8196    0.0000 N   0  0  0  0  0
   12.4014    4.1946    0.0000 C   0  0  0  0  0
    6.3009   -6.2345    0.0000 C   0  0  0  0  0
   17.6203    2.2549    0.0000 C   0  0  0  0  0
    5.4985   -0.7249    0.0000 C   0  0  0  0  0
   15.0051    3.7247    0.0000 C   0  0  0  0  0
    5.4639   -3.7247    0.0000 C   0  0  0  0  0
   15.8653    4.2347    0.0000 C   0  0  0  0  0
    4.6037   -3.2148    0.0000 C   0  0  0  0  0
   11.5412    3.6847    0.0000 C   0  0  0  0  0
   12.3898    5.1946    0.0000 C   0  0  0  0  0
    5.4292   -6.7245    0.0000 C   0  0  0  0  0
    7.1611   -6.7445    0.0000 C   0  0  0  0  0
   18.4805    2.7648    0.0000 C   0  0  0  0  0
   17.6319    1.2549    0.0000 C   0  0  0  0  0
    4.6384   -0.2149    0.0000 C   0  0  0  0  0
    6.3703   -0.2349    0.0000 C   0  0  0  0  0
   13.3078    0.7049    0.0000 C   0  0  0  0  0
    8.9277   -3.7647    0.0000 C   0  0  0  0  0
   14.1912   -4.8542    0.0000 C   0  0  0  0  0
   10.6944   -4.8542    0.0000 C   0  0  0  0  0
   14.1680    1.2149    0.0000 C   0  0  0  0  0
    8.0675   -3.2548    0.0000 C   0  0  0  0  0
   13.2732    3.7047    0.0000 C   0  0  0  0  0
    6.3125   -5.2346    0.0000 C   0  0  0  0  0
   16.7486    2.7448    0.0000 C   0  0  0  0  0
    5.4870   -1.7249    0.0000 C   0  0  0  0  0
   15.0398    0.7249    0.0000 C   0  0  0  0  0
    8.0792   -2.2549    0.0000 C   0  0  0  0  0
   17.5856    5.2547    0.0000 C   0  0  0  0  0
    2.8833   -2.1948    0.0000 C   0  0  0  0  0
   18.5469    3.9610    0.0000 C   0  0  0  0  0
    3.5571   -0.7307    0.0000 C   0  0  0  0  0
   18.5283    5.5703    0.0000 C   0  0  0  0  0
    2.1540   -1.5192    0.0000 C   0  0  0  0  0
   19.1212    4.7724    0.0000 C   0  0  0  0  0
    2.5696   -0.6162    0.0000 C   0  0  0  0  0
   14.9820    5.7246    0.0000 C   0  0  0  0  0
    3.7204   -4.7046    0.0000 C   0  0  0  0  0
   14.1912   -0.7850    0.0000 C   0  0  0  0  0
    9.8226   -1.2749    0.0000 C   0  0  0  0  0
   13.2847    2.7048    0.0000 C   0  0  0  0  0
    7.1842   -4.7446    0.0000 C   0  0  0  0  0
   16.7370    3.7447    0.0000 C   0  0  0  0  0
    4.6152   -2.2148    0.0000 C   0  0  0  0  0
   15.9000    1.2349    0.0000 C   0  0  0  0  0
    7.2189   -1.7449    0.0000 C   0  0  0  0  0
   16.7139    5.7446    0.0000 C   0  0  0  0  0
    2.8718   -3.1948    0.0000 C   0  0  0  0  0
   14.1218    5.2146    0.0000 C   0  0  0  0  0
    4.5805   -5.2145    0.0000 C   0  0  0  0  0
   13.3088   -3.3196    0.0000 C   0  0  0  0  0
   13.3088   -2.3196    0.0000 C   0  0  0  0  0
   11.5767   -3.3196    0.0000 C   0  0  0  0  0
   15.1088   -3.3404    0.0000 C   0  0  0  0  0
   15.1088   -2.2988    0.0000 C   0  0  0  0  0
   11.5767   -2.3196    0.0000 C   0  0  0  0  0
   14.2027   -3.8542    0.0000 C   0  0  0  0  0
   10.6828   -3.8542    0.0000 C   0  0  0  0  0
   14.2027   -1.7849    0.0000 C   0  0  0  0  0
   10.6828   -1.7849    0.0000 C   0  0  0  0  0
    9.7767   -3.3404    0.0000 C   0  0  0  0  0
    9.7767   -2.2988    0.0000 C   0  0  0  0  0
   15.5918   -0.5788    0.0000 H   0  0  0  0  0
    8.4175   -1.4487    0.0000 H   0  0  0  0  0
   16.5110   -2.1034    0.0000 H   0  0  0  0  0
   15.9705   -1.1754    0.0000 H   0  0  0  0  0
   15.3479    2.5386    0.0000 H   0  0  0  0  0
    6.3400   -2.8549    0.0000 H   0  0  0  0  0
   11.8609    4.4984    0.0000 H   0  0  0  0  0
    6.8414   -5.9308    0.0000 H   0  0  0  0  0
   17.0870    1.9387    0.0000 H   0  0  0  0  0
    6.0319   -1.0411    0.0000 H   0  0  0  0  0
   15.3089    4.2652    0.0000 H   0  0  0  0  0
   15.5456    3.4209    0.0000 H   0  0  0  0  0
   14.7013    3.1842    0.0000 H   0  0  0  0  0
    6.0839   -3.7319    0.0000 H   0  0  0  0  0
    5.4711   -3.1047    0.0000 H   0  0  0  0  0
    4.8439   -3.7175    0.0000 H   0  0  0  0  0
   16.4852    4.2419    0.0000 H   0  0  0  0  0
   15.8724    3.6147    0.0000 H   0  0  0  0  0
   15.2453    4.2275    0.0000 H   0  0  0  0  0
    4.3000   -2.6743    0.0000 H   0  0  0  0  0
    5.1442   -2.9111    0.0000 H   0  0  0  0  0
    4.9074   -3.7553    0.0000 H   0  0  0  0  0
   11.8574    3.1513    0.0000 H   0  0  0  0  0
   11.0079    3.3685    0.0000 H   0  0  0  0  0
   11.2250    4.2180    0.0000 H   0  0  0  0  0
   11.7699    5.1874    0.0000 H   0  0  0  0  0
   12.3827    5.8145    0.0000 H   0  0  0  0  0
   13.0098    5.2017    0.0000 H   0  0  0  0  0
    7.4773   -6.2112    0.0000 H   0  0  0  0  0
    7.6944   -7.0607    0.0000 H   0  0  0  0  0
    6.8449   -7.2779    0.0000 H   0  0  0  0  0
    5.7329   -7.2650    0.0000 H   0  0  0  0  0
    4.8887   -7.0283    0.0000 H   0  0  0  0  0
    5.1254   -6.1840    0.0000 H   0  0  0  0  0
   18.2519    1.2621    0.0000 H   0  0  0  0  0
   17.6391    0.6350    0.0000 H   0  0  0  0  0
   17.0119    1.2478    0.0000 H   0  0  0  0  0
   18.1643    3.2982    0.0000 H   0  0  0  0  0
   19.0138    3.0810    0.0000 H   0  0  0  0  0
   18.7967    2.2315    0.0000 H   0  0  0  0  0
    4.9546    0.3184    0.0000 H   0  0  0  0  0
    4.1051    0.1013    0.0000 H   0  0  0  0  0
    4.3222   -0.7482    0.0000 H   0  0  0  0  0
    6.6741   -0.7754    0.0000 H   0  0  0  0  0
    6.9108    0.0689    0.0000 H   0  0  0  0  0
    6.0665    0.3056    0.0000 H   0  0  0  0  0
   13.6240    0.1716    0.0000 H   0  0  0  0  0
   12.7745    0.3887    0.0000 H   0  0  0  0  0
   12.9917    1.2382    0.0000 H   0  0  0  0  0
    9.2439   -3.2314    0.0000 H   0  0  0  0  0
    9.4610   -4.0809    0.0000 H   0  0  0  0  0
    8.6115   -4.2981    0.0000 H   0  0  0  0  0
   14.8111   -4.8614    0.0000 H   0  0  0  0  0
   14.1840   -5.4741    0.0000 H   0  0  0  0  0
   13.5712   -4.8470    0.0000 H   0  0  0  0  0
   10.0744   -4.8614    0.0000 H   0  0  0  0  0
   10.7015   -5.4741    0.0000 H   0  0  0  0  0
   11.3143   -4.8470    0.0000 H   0  0  0  0  0
   13.6275    1.5186    0.0000 H   0  0  0  0  0
    8.0604   -3.8747    0.0000 H   0  0  0  0  0
   13.2660    4.3247    0.0000 H   0  0  0  0  0
    5.7720   -5.5384    0.0000 H   0  0  0  0  0
   16.7558    2.1249    0.0000 H   0  0  0  0  0
    6.0275   -1.4211    0.0000 H   0  0  0  0  0
   15.5803    0.4211    0.0000 H   0  0  0  0  0
    8.6125   -2.5711    0.0000 H   0  0  0  0  0
   17.6441    5.8719    0.0000 H   0  0  0  0  0
    2.3137   -2.4397    0.0000 H   0  0  0  0  0
   19.0878    3.6580    0.0000 H   0  0  0  0  0
   18.3024    3.3912    0.0000 H   0  0  0  0  0
    4.1743   -0.6717    0.0000 H   0  0  0  0  0
    3.5634   -0.1107    0.0000 H   0  0  0  0  0
   19.0621    5.8857    0.0000 H   0  0  0  0  0
   18.2707    6.1343    0.0000 H   0  0  0  0  0
    1.7828   -2.0158    0.0000 H   0  0  0  0  0
    1.6212   -1.2023    0.0000 H   0  0  0  0  0
   19.5772    5.1924    0.0000 H   0  0  0  0  0
   19.5868    4.3630    0.0000 H   0  0  0  0  0
    1.9823   -0.4176    0.0000 H   0  0  0  0  0
    2.7054   -0.0112    0.0000 H   0  0  0  0  0
   15.3750    6.2041    0.0000 H   0  0  0  0  0
   14.5780    6.1949    0.0000 H   0  0  0  0  0
    3.1111   -4.5899    0.0000 H   0  0  0  0  0
    3.5016   -5.2848    0.0000 H   0  0  0  0  0
    9.2410   -3.6525    0.0000 H   0  0  0  0  0
    9.2410   -1.9867    0.0000 H   0  0  0  0  0
  1 49  1  0  0  0
  1 69  1  0  0  0
  2 50  1  0  0  0
  2 70  1  0  0  0
  3 79  1  0  0  0
  3 81  1  0  0  0
  4 67  2  0  0  0
  5 68  2  0  0  0
  6 69  2  0  0  0
  7 70  2  0  0  0
  8 71  2  0  0  0
  9 72  2  0  0  0
 10 73  2  0  0  0
 11 74  2  0  0  0
 12 75  2  0  0  0
 13 76  2  0  0  0
 14 77  2  0  0  0
 15 78  2  0  0  0
 16 82  2  0  0  0
 17 55  1  0  0  0
 17 67  1  0  0  0
 17 91  1  0  0  0
 18 56  1  0  0  0
 18 68  1  0  0  0
 18 92  1  0  0  0
 19 83  1  0  0  0
 19 93  1  0  0  0
 19 94  1  0  0  0
 20 33  1  0  0  0
 20 51  1  0  0  0
 20 77  1  0  0  0
 21 34  1  0  0  0
 21 52  1  0  0  0
 21 78  1  0  0  0
 22 57  1  0  0  0
 22 59  1  0  0  0
 22 71  1  0  0  0
 23 58  1  0  0  0
 23 60  1  0  0  0
 23 72  1  0  0  0
 24 35  1  0  0  0
 24 65  1  0  0  0
 24 75  1  0  0  0
 25 36  1  0  0  0
 25 66  1  0  0  0
 25 76  1  0  0  0
 26 53  1  0  0  0
 26 73  1  0  0  0
 26 95  1  0  0  0
 27 54  1  0  0  0
 27 74  1  0  0  0
 27 96  1  0  0  0
 28 80  2  0  0  0
 28 84  1  0  0  0
 29 37  1  0  0  0
 29 38  1  0  0  0
 29 51  1  0  0  0
 29 97  1  0  0  0
 30 39  1  0  0  0
 30 40  1  0  0  0
 30 52  1  0  0  0
 30 98  1  0  0  0
 31 41  1  0  0  0
 31 42  1  0  0  0
 31 53  1  0  0  0
 31 99  1  0  0  0
 32 43  1  0  0  0
 32 44  1  0  0  0
 32 54  1  0  0  0
 32100  1  0  0  0
 33101  1  0  0  0
 33102  1  0  0  0
 33103  1  0  0  0
 34104  1  0  0  0
 34105  1  0  0  0
 34106  1  0  0  0
 35107  1  0  0  0
 35108  1  0  0  0
 35109  1  0  0  0
 36110  1  0  0  0
 36111  1  0  0  0
 36112  1  0  0  0
 37113  1  0  0  0
 37114  1  0  0  0
 37115  1  0  0  0
 38116  1  0  0  0
 38117  1  0  0  0
 38118  1  0  0  0
 39122  1  0  0  0
 39123  1  0  0  0
 39124  1  0  0  0
 40119  1  0  0  0
 40120  1  0  0  0
 40121  1  0  0  0
 41128  1  0  0  0
 41129  1  0  0  0
 41130  1  0  0  0
 42125  1  0  0  0
 42126  1  0  0  0
 42127  1  0  0  0
 43131  1  0  0  0
 43132  1  0  0  0
 43133  1  0  0  0
 44134  1  0  0  0
 44135  1  0  0  0
 44136  1  0  0  0
 45 49  1  0  0  0
 45137  1  0  0  0
 45138  1  0  0  0
 45139  1  0  0  0
 46 50  1  0  0  0
 46140  1  0  0  0
 46141  1  0  0  0
 46142  1  0  0  0
 47 85  1  0  0  0
 47143  1  0  0  0
 47144  1  0  0  0
 47145  1  0  0  0
 48 86  1  0  0  0
 48146  1  0  0  0
 48147  1  0  0  0
 48148  1  0  0  0
 49 55  1  0  0  0
 49149  1  0  0  0
 50 56  1  0  0  0
 50150  1  0  0  0
 51 69  1  0  0  0
 51151  1  0  0  0
 52 70  1  0  0  0
 52152  1  0  0  0
 53 71  1  0  0  0
 53153  1  0  0  0
 54 72  1  0  0  0
 54154  1  0  0  0
 55 73  1  0  0  0
 55155  1  0  0  0
 56 74  1  0  0  0
 56156  1  0  0  0
 57 61  1  0  0  0
 57 75  1  0  0  0
 57157  1  0  0  0
 58 62  1  0  0  0
 58 76  1  0  0  0
 58158  1  0  0  0
 59 63  1  0  0  0
 59159  1  0  0  0
 59160  1  0  0  0
 60 64  1  0  0  0
 60161  1  0  0  0
 60162  1  0  0  0
 61 63  1  0  0  0
 61163  1  0  0  0
 61164  1  0  0  0
 62 64  1  0  0  0
 62165  1  0  0  0
 62166  1  0  0  0
 63167  1  0  0  0
 63168  1  0  0  0
 64169  1  0  0  0
 64170  1  0  0  0
 65 77  1  0  0  0
 65171  1  0  0  0
 65172  1  0  0  0
 66 78  1  0  0  0
 66173  1  0  0  0
 66174  1  0  0  0
 67 87  1  0  0  0
 68 88  1  0  0  0
 79 80  1  0  0  0
 79 85  2  0  0  0
 80 87  1  0  0  0
 81 84  1  0  0  0
 81 86  2  0  0  0
 82 83  1  0  0  0
 82 85  1  0  0  0
 83 87  2  0  0  0
 84 88  2  0  0  0
 86 89  1  0  0  0
 88 90  1  0  0  0
 89 90  2  0  0  0
 89175  1  0  0  0
 90176  1  0  0  0
M  END
>  <ID>
22

>  <ID_CPDBAS_original>
31

>  <Chemical name>
Actinomycin D

>  <CAS_RN>
50-76-0

>  <TD50_Rat>
0.00111

$$$$
12364
 OpenBabel09110715422D

 22 21  0  0  0  0  0  0  0  0999 V2000
    7.7331   -1.2500    0.0000 O   0  0  0  0  0
    3.4030    1.2500    0.0000 O   0  0  0  0  0
    8.5991    0.2500    0.0000 N   0  0  0  0  0
    2.5369   -0.2500    0.0000 N   0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0
    2.5369   -0.8700    0.0000 H   0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0
    8.5991    0.8700    0.0000 H   0  0  0  0  0
    9.1360   -0.0600    0.0000 H   0  0  0  0  0
    5.6025   -0.7249    0.0000 H   0  0  0  0  0
    6.3996   -0.7249    0.0000 H   0  0  0  0  0
    5.5335    0.7249    0.0000 H   0  0  0  0  0
    4.7365    0.7249    0.0000 H   0  0  0  0  0
    7.2656    0.7249    0.0000 H   0  0  0  0  0
    6.4685    0.7249    0.0000 H   0  0  0  0  0
    3.8705   -0.7249    0.0000 H   0  0  0  0  0
    4.6675   -0.7249    0.0000 H   0  0  0  0  0
  1  9  2  0  0  0
  2 10  2  0  0  0
  3  9  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6  8  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7  9  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8 10  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
M  END
>  <ID>
23

>  <ID_CPDBAS_original>
32

>  <Chemical name>
Adipamide

>  <CAS_RN>
628-94-4

>  <TD50_Rat>
NP

$$$$
5280707
 OpenBabel09110715422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.5032   -1.2511    0.0000 O   0  0  0  0  0
    8.2665   -1.5633    0.0000 O   0  0  0  0  0
    2.5352   -1.9505    0.0000 O   0  0  0  0  0
    5.8475    0.9839    0.0000 O   0  0  0  0  0
    2.0000   -0.3032    0.0000 O   0  5  0  0  0
    2.7431   -0.9724    0.0000 N   0  3  0  0  0
    7.5417    1.3441    0.0000 N   0  0  0  0  0
    6.7985    0.6749    0.0000 C   0  0  0  0  0
    7.0064   -0.3032    0.0000 C   0  0  0  0  0
    6.2633   -0.9724    0.0000 C   0  0  0  0  0
    3.6942   -0.6633    0.0000 C   0  0  0  0  0
    7.9575   -0.6122    0.0000 C   0  0  0  0  0
    5.3122   -0.6633    0.0000 C   0  0  0  0  0
    9.2665   -1.5633    0.0000 C   0  0  0  0  0
    4.0032    0.2877    0.0000 C   0  0  0  0  0
    5.0032    0.2877    0.0000 C   0  0  0  0  0
    8.7665   -0.0245    0.0000 C   0  0  0  0  0
    9.5755   -0.6122    0.0000 C   0  0  0  0  0
    7.4128    1.9505    0.0000 H   0  0  0  0  0
    8.1313    1.1525    0.0000 H   0  0  0  0  0
    6.3922   -1.5788    0.0000 H   0  0  0  0  0
    9.6309   -2.0649    0.0000 H   0  0  0  0  0
    3.6388    0.7893    0.0000 H   0  0  0  0  0
    5.3676    0.7893    0.0000 H   0  0  0  0  0
    8.7665    0.5955    0.0000 H   0  0  0  0  0
   10.1652   -0.4207    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  1 13  1  0  0  0
  2 12  1  0  0  0
  2 14  1  0  0  0
  3  6  2  0  0  0
  4  8  2  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 13  1  0  0  0
 10 21  1  0  0  0
 11 15  2  0  0  0
 12 17  2  0  0  0
 13 16  2  0  0  0
 14 18  2  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 15 23  1  0  0  0
 16 24  1  0  0  0
 17 18  1  0  0  0
 17 25  1  0  0  0
 18 26  1  0  0  0
M  END
>  <ID>
24

>  <ID_CPDBAS_original>
33

>  <Chemical name>
AF-2

>  <CAS_RN>
3688-53-7

>  <TD50_Rat>
29.4

$$$$
5284338
 OpenBabel09110715422D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.0672   -1.7846    0.0000 O   0  0  0  0  0
    8.4252    2.5217    0.0000 O   0  0  0  0  0
    2.0000   -0.4776    0.0000 O   0  0  0  0  0
    3.5229   -1.5894    0.0000 O   0  0  0  0  0
    5.3191    1.2569    0.0000 O   0  0  0  0  0
    6.2133    2.7846    0.0000 O   0  0  0  0  0
    7.0672   -2.7846    0.0000 C   0  0  0  0  0
    2.9393   -0.7846    0.0000 C   0  0  0  0  0
    8.1072    1.5736    0.0000 C   0  0  0  0  0
    3.5229    0.0201    0.0000 C   0  0  0  0  0
    8.7087    0.7307    0.0000 C   0  0  0  0  0
    8.0943   -0.1028    0.0000 C   0  0  0  0  0
    2.0000    0.5106    0.0000 C   0  0  0  0  0
    2.9393    0.8176    0.0000 C   0  0  0  0  0
    6.2171    1.7846    0.0000 C   0  0  0  0  0
    6.2012   -1.2846    0.0000 C   0  0  0  0  0
    4.4691   -1.2846    0.0000 C   0  0  0  0  0
    5.3352    0.2154    0.0000 C   0  0  0  0  0
    4.4691   -0.2846    0.0000 C   0  0  0  0  0
    7.1192    1.2638    0.0000 C   0  0  0  0  0
    7.1112    0.2222    0.0000 C   0  0  0  0  0
    6.2012   -0.2846    0.0000 C   0  0  0  0  0
    5.3352   -1.7846    0.0000 C   0  0  0  0  0
    9.0329    2.6449    0.0000 H   0  0  0  0  0
    6.4472   -2.7846    0.0000 H   0  0  0  0  0
    7.0672   -3.4046    0.0000 H   0  0  0  0  0
    7.6872   -2.7846    0.0000 H   0  0  0  0  0
    2.4682   -1.4312    0.0000 H   0  0  0  0  0
    8.7205    1.6651    0.0000 H   0  0  0  0  0
    3.9912    0.6687    0.0000 H   0  0  0  0  0
    9.1663    0.3125    0.0000 H   0  0  0  0  0
    9.1727    1.1419    0.0000 H   0  0  0  0  0
    7.8389   -0.6677    0.0000 H   0  0  0  0  0
    8.6293   -0.4161    0.0000 H   0  0  0  0  0
    1.4981    0.8746    0.0000 H   0  0  0  0  0
    3.1294    1.4077    0.0000 H   0  0  0  0  0
    5.3352   -2.4046    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 16  1  0  0  0
  9  2  1  6  0  0
  2 24  1  0  0  0
  3  8  1  0  0  0
  3 13  1  0  0  0
  4  8  1  0  0  0
  4 17  1  0  0  0
  5 15  1  0  0  0
  5 18  1  0  0  0
  6 15  2  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8 10  1  0  0  0
  8 28  1  1  0  0
  9 11  1  0  0  0
  9 20  1  0  0  0
  9 29  1  0  0  0
 10 14  1  0  0  0
 10 19  1  0  0  0
 10 30  1  6  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 21  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 15 20  1  0  0  0
 16 22  2  0  0  0
 16 23  1  0  0  0
 17 19  1  0  0  0
 17 23  2  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 23 37  1  0  0  0
M  END
>  <ID>
25

>  <ID_CPDBAS_original>
34

>  <Chemical name>
Aflatoxicol

>  <CAS_RN>
29611-03-8

>  <TD50_Rat>
0.00247

$$$$
14403
 OpenBabel09110715422D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.0672   -1.7846    0.0000 O   0  0  0  0  0
    2.0000   -0.4776    0.0000 O   0  0  0  0  0
    3.5229   -1.5894    0.0000 O   0  0  0  0  0
    5.3191    1.2569    0.0000 O   0  0  0  0  0
    8.4252    2.5217    0.0000 O   0  0  0  0  0
    6.2133    2.7846    0.0000 O   0  0  0  0  0
    7.0672   -2.7846    0.0000 C   0  0  0  0  0
    2.9393   -0.7846    0.0000 C   0  0  0  0  0
    3.5229    0.0201    0.0000 C   0  0  0  0  0
    8.7087    0.7307    0.0000 C   0  0  0  0  0
    8.0943   -0.1028    0.0000 C   0  0  0  0  0
    8.1072    1.5736    0.0000 C   0  0  0  0  0
    2.0000    0.5106    0.0000 C   0  0  0  0  0
    2.9393    0.8176    0.0000 C   0  0  0  0  0
    6.2171    1.7846    0.0000 C   0  0  0  0  0
    6.2012   -1.2846    0.0000 C   0  0  0  0  0
    4.4691   -1.2846    0.0000 C   0  0  0  0  0
    5.3352    0.2154    0.0000 C   0  0  0  0  0
    4.4691   -0.2846    0.0000 C   0  0  0  0  0
    7.1112    0.2222    0.0000 C   0  0  0  0  0
    7.1192    1.2638    0.0000 C   0  0  0  0  0
    6.2012   -0.2846    0.0000 C   0  0  0  0  0
    5.3352   -1.7846    0.0000 C   0  0  0  0  0
    7.6872   -2.7846    0.0000 H   0  0  0  0  0
    7.0672   -3.4046    0.0000 H   0  0  0  0  0
    6.4472   -2.7846    0.0000 H   0  0  0  0  0
    2.5742   -1.2857    0.0000 H   0  0  0  0  0
    3.8858    0.5228    0.0000 H   0  0  0  0  0
    9.1663    0.3125    0.0000 H   0  0  0  0  0
    9.1727    1.1419    0.0000 H   0  0  0  0  0
    7.8389   -0.6677    0.0000 H   0  0  0  0  0
    8.6293   -0.4161    0.0000 H   0  0  0  0  0
    1.4981    0.8746    0.0000 H   0  0  0  0  0
    3.1294    1.4077    0.0000 H   0  0  0  0  0
    5.3352   -2.4046    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 16  1  0  0  0
  2  8  1  0  0  0
  2 13  1  0  0  0
  3  8  1  0  0  0
  3 17  1  0  0  0
  4 15  1  0  0  0
  4 18  1  0  0  0
  5 12  2  0  0  0
  6 15  2  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 14  1  0  0  0
  9 19  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 20  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 21  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 15 21  1  0  0  0
 16 22  2  0  0  0
 16 23  1  0  0  0
 17 19  1  0  0  0
 17 23  2  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 23 35  1  0  0  0
M  END
>  <ID>
26

>  <ID_CPDBAS_original>
35

>  <Chemical name>
Aflatoxin-B1

>  <CAS_RN>
1162-65-8

>  <TD50_Rat>
0.0032

$$$$
30951
 OpenBabel09110715422D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.9050    0.0000 Cl  0  0  0  0  0
    3.7321    1.9050    0.0000 O   0  0  0  0  0
    4.5981   -3.5950    0.0000 O   0  0  0  0  0
    5.4641   -2.0950    0.0000 O   0  0  0  0  0
    4.5981    2.4050    0.0000 C   0  0  0  0  0
    3.7321   -2.0950    0.0000 C   0  0  0  0  0
    4.5981   -2.5950    0.0000 C   0  0  0  0  0
    4.5981    3.4050    0.0000 C   0  0  0  0  0
    5.4641    3.9050    0.0000 C   0  0  0  0  0
    2.8660    0.4050    0.0000 C   0  0  0  0  0
    3.7321    0.9050    0.0000 C   0  0  0  0  0
    3.7321   -1.0950    0.0000 C   0  0  0  0  0
    2.8660   -0.5950    0.0000 C   0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0
    5.1350   -3.9050    0.0000 H   0  0  0  0  0
    4.8101    1.8224    0.0000 H   0  0  0  0  0
    5.2087    2.5127    0.0000 H   0  0  0  0  0
    3.1215   -1.9873    0.0000 H   0  0  0  0  0
    3.5200   -2.6776    0.0000 H   0  0  0  0  0
    4.0611    3.7150    0.0000 H   0  0  0  0  0
    5.4641    4.5250    0.0000 H   0  0  0  0  0
    6.0010    3.5950    0.0000 H   0  0  0  0  0
    2.3291   -0.9050    0.0000 H   0  0  0  0  0
    5.1350    0.7150    0.0000 H   0  0  0  0  0
    5.1350   -0.9050    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  2  5  1  0  0  0
  2 11  1  0  0  0
  3  7  1  0  0  0
  3 16  1  0  0  0
  4  7  2  0  0  0
  5  8  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  8  9  2  0  0  0
  8 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 15  1  0  0  0
 13 24  1  0  0  0
 14 15  2  0  0  0
 14 25  1  0  0  0
 15 26  1  0  0  0
M  END
>  <ID>
27

>  <ID_CPDBAS_original>
38

>  <Chemical name>
Alclofenac

>  <CAS_RN>
22131-79-9

>  <TD50_Rat>
NP

$$$$
5353395
 OpenBabel09110715422D

 26 25  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.5600    0.0000 S   0  0  0  0  0
    6.3301    0.4400    0.0000 O   0  0  0  0  0
    7.1962   -1.0600    0.0000 O   0  0  0  0  0
    8.0622    0.4400    0.0000 N   0  0  0  0  0
    5.4641   -0.0600    0.0000 N   0  0  0  0  0
    3.7321   -0.0600    0.0000 C   0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0
    4.2321   -0.9260    0.0000 C   0  0  0  0  0
    3.2321    0.8060    0.0000 C   0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0
    8.0622    1.0600    0.0000 H   0  0  0  0  0
    1.6900   -0.5969    0.0000 H   0  0  0  0  0
    2.3100    0.4769    0.0000 H   0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0
    8.6182   -0.5969    0.0000 H   0  0  0  0  0
    9.4651   -0.3700    0.0000 H   0  0  0  0  0
    9.2382    0.4769    0.0000 H   0  0  0  0  0
    4.7690   -0.6160    0.0000 H   0  0  0  0  0
    4.5421   -1.4630    0.0000 H   0  0  0  0  0
    3.6951   -1.2360    0.0000 H   0  0  0  0  0
    2.6951    0.4960    0.0000 H   0  0  0  0  0
    2.9221    1.3430    0.0000 H   0  0  0  0  0
    3.7690    1.1160    0.0000 H   0  0  0  0  0
    4.5981    1.0600    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  2  5  1  0  0  0
  2 11  1  0  0  0
  3 11  2  0  0  0
  4  8  1  0  0  0
  4 11  1  0  0  0
  4 13  1  0  0  0
  5 12  2  0  0  0
  6  9  1  0  0  0
  6 10  1  0  0  0
  6 12  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 12 26  1  0  0  0
M  END
>  <ID>
28

>  <ID_CPDBAS_original>
39

>  <Chemical name>
Aldicarb

>  <CAS_RN>
116-06-3

>  <TD50_Rat>
NP

$$$$
204
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.9849   -1.7350    0.0000 O   0  0  0  0  0
    2.0000   -0.0877    0.0000 O   0  0  0  0  0
    4.8479    1.9814    0.0000 O   0  0  0  0  0
    5.5201   -0.0877    0.0000 N   0  0  0  0  0
    6.6791   -1.3749    0.0000 N   0  0  0  0  0
    3.7601   -0.3665    0.0000 N   0  0  0  0  0
    3.2601    1.1723    0.0000 N   0  0  0  0  0
    4.5691    0.2213    0.0000 C   0  0  0  0  0
    5.7281   -1.0659    0.0000 C   0  0  0  0  0
    2.9511    0.2213    0.0000 C   0  0  0  0  0
    4.2601    1.1723    0.0000 C   0  0  0  0  0
    5.9809    0.3271    0.0000 H   0  0  0  0  0
    6.8080   -1.9814    0.0000 H   0  0  0  0  0
    7.1399   -0.9600    0.0000 H   0  0  0  0  0
    3.7601   -0.9865    0.0000 H   0  0  0  0  0
    2.8956    1.6739    0.0000 H   0  0  0  0  0
    5.0075    0.6597    0.0000 H   0  0  0  0  0
  1  9  2  0  0  0
  2 10  2  0  0  0
  3 11  2  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  4 12  1  0  0  0
  5  9  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6  8  1  0  0  0
  6 10  1  0  0  0
  6 15  1  0  0  0
  7 10  1  0  0  0
  7 11  1  0  0  0
  7 16  1  0  0  0
  8 11  1  0  0  0
  8 17  1  0  0  0
M  END
>  <ID>
29

>  <ID_CPDBAS_original>
43

>  <Chemical name>
Allantoin

>  <CAS_RN>
97-59-6

>  <TD50_Rat>
NP

$$$$
7858
 OpenBabel09110715422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 O   0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0
    3.0044   -0.7249    0.0000 H   0  0  0  0  0
    3.8015   -0.7249    0.0000 H   0  0  0  0  0
    4.2690    0.8700    0.0000 H   0  0  0  0  0
    5.1350   -0.8700    0.0000 H   0  0  0  0  0
    5.6719    0.0600    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
M  END
>  <ID>
30

>  <ID_CPDBAS_original>
44

>  <Chemical name>
Allyl alcohol

>  <CAS_RN>
107-18-6

>  <TD50_Rat>
NP

$$$$
7838
 OpenBabel09110715422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.5981   -0.1830    0.0000 O   0  0  0  0  0
    6.8301    0.6830    0.0000 O   0  0  0  0  0
    5.4641   -0.6830    0.0000 C   0  0  0  0  0
    3.7321   -0.6830    0.0000 C   0  0  0  0  0
    6.3301   -0.1830    0.0000 C   0  0  0  0  0
    7.3301   -0.1830    0.0000 C   0  0  0  0  0
    2.8660   -0.1830    0.0000 C   0  0  0  0  0
    2.0000   -0.6830    0.0000 C   0  0  0  0  0
    5.8626   -1.1580    0.0000 H   0  0  0  0  0
    5.0656   -1.1580    0.0000 H   0  0  0  0  0
    3.3335   -1.1580    0.0000 H   0  0  0  0  0
    4.1306   -1.1580    0.0000 H   0  0  0  0  0
    5.8917    0.2554    0.0000 H   0  0  0  0  0
    7.4378   -0.7936    0.0000 H   0  0  0  0  0
    7.9127    0.0290    0.0000 H   0  0  0  0  0
    2.8660    0.4370    0.0000 H   0  0  0  0  0
    1.4631   -0.3730    0.0000 H   0  0  0  0  0
    2.0000   -1.3030    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  4  7  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  5 13  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  7  8  2  0  0  0
  7 16  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
M  END
>  <ID>
31

>  <ID_CPDBAS_original>
46

>  <Chemical name>
Allyl glycidyl ether

>  <CAS_RN>
106-92-3

>  <TD50_Rat>
NP

$$$$
5971
 OpenBabel09110715422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.3301   -0.5000    0.0000 S   0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0
    3.7321    0.0000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0
    3.3335   -0.4749    0.0000 H   0  0  0  0  0
    4.1306   -0.4749    0.0000 H   0  0  0  0  0
    2.8660    1.1200    0.0000 H   0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0
    2.0000   -0.6200    0.0000 H   0  0  0  0  0
  1  6  2  0  0  0
  2  3  1  0  0  0
  2  6  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
M  END
>  <ID>
32

>  <ID_CPDBAS_original>
47

>  <Chemical name>
Allyl isothiocyanate

>  <CAS_RN>
57-06-7

>  <TD50_Rat>
96

$$$$
17816
 OpenBabel09110715422D

 24 23  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.7500    0.0000 O   0  0  0  0  0
    5.4641   -0.7500    0.0000 O   0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    6.6592   -0.0600    0.0000 H   0  0  0  0  0
    5.9316    1.2249    0.0000 H   0  0  0  0  0
    6.7287    1.2249    0.0000 H   0  0  0  0  0
    3.3335   -0.2249    0.0000 H   0  0  0  0  0
    4.1306   -0.2249    0.0000 H   0  0  0  0  0
    8.3722    0.2131    0.0000 H   0  0  0  0  0
    8.5991    1.0600    0.0000 H   0  0  0  0  0
    7.7522    1.2869    0.0000 H   0  0  0  0  0
    6.5762   -0.7500    0.0000 H   0  0  0  0  0
    7.1962   -1.3700    0.0000 H   0  0  0  0  0
    7.8162   -0.7500    0.0000 H   0  0  0  0  0
    2.8660    1.3700    0.0000 H   0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0
    2.0000   -0.3700    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  8  1  0  0  0
  2  8  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3 11  1  0  0  0
  4  8  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  9  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  9 10  2  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
M  END
>  <ID>
33

>  <ID_CPDBAS_original>
48

>  <Chemical name>
Allyl isovalerate

>  <CAS_RN>
2835-39-4

>  <TD50_Rat>
123

$$$$
96019
 OpenBabel09110715422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    3.7321   -1.5000    0.0000 O   0  0  0  0  0
    5.4641    1.5000    0.0000 O   0  0  0  0  0
    4.5981    0.0000    0.0000 N   0  0  0  0  0
    6.3301    0.0000    0.0000 N   0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    6.8671    0.3100    0.0000 H   0  0  0  0  0
    6.3301   -0.6200    0.0000 H   0  0  0  0  0
    4.1306    0.9749    0.0000 H   0  0  0  0  0
    3.3335    0.9749    0.0000 H   0  0  0  0  0
    2.8660   -0.6200    0.0000 H   0  0  0  0  0
    2.0000    1.1200    0.0000 H   0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2  7  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  4  7  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  6  8  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 15  1  0  0  0
  9 16  1  0  0  0
M  END
>  <ID>
34

>  <ID_CPDBAS_original>
49

>  <Chemical name>
1-Allyl-1-nitrosourea

>  <CAS_RN>
760-56-5

>  <TD50_Rat>
0.341

$$$$
6681
 OpenBabel09110715422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.1962    0.8661    0.0000 Br  0  0  0  0  0
    6.4144   -2.1927    0.0000 Br  0  0  0  0  0
    4.6660   -2.1581    0.0000 O   0  0  0  0  0
    4.6660    1.8419    0.0000 O   0  0  0  0  0
    6.4144    1.8765    0.0000 N   0  0  0  0  0
    4.6660   -1.1581    0.0000 C   0  0  0  0  0
    4.6660    0.8419    0.0000 C   0  0  0  0  0
    7.3321    0.3627    0.0000 C   0  0  0  0  0
    6.4260   -1.1928    0.0000 C   0  0  0  0  0
    6.4260    0.8766    0.0000 C   0  0  0  0  0
    5.5321   -0.6581    0.0000 C   0  0  0  0  0
    5.5321    0.3419    0.0000 C   0  0  0  0  0
    3.8000   -0.6581    0.0000 C   0  0  0  0  0
    3.8000    0.3419    0.0000 C   0  0  0  0  0
    7.3321   -0.6789    0.0000 C   0  0  0  0  0
    2.9061   -1.1928    0.0000 C   0  0  0  0  0
    2.9061    0.8766    0.0000 C   0  0  0  0  0
    2.0000   -0.6789    0.0000 C   0  0  0  0  0
    2.0000    0.3627    0.0000 C   0  0  0  0  0
    6.9478    2.1927    0.0000 H   0  0  0  0  0
    5.8740    2.1803    0.0000 H   0  0  0  0  0
    7.8678   -0.9910    0.0000 H   0  0  0  0  0
    2.9132   -1.8127    0.0000 H   0  0  0  0  0
    2.9132    1.4965    0.0000 H   0  0  0  0  0
    1.4643   -0.9910    0.0000 H   0  0  0  0  0
    1.4643    0.6748    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  2  9  1  0  0  0
  3  6  2  0  0  0
  4  7  2  0  0  0
  5 10  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6 11  1  0  0  0
  6 13  1  0  0  0
  7 12  1  0  0  0
  7 14  1  0  0  0
  8 10  2  0  0  0
  8 15  1  0  0  0
  9 11  1  0  0  0
  9 15  2  0  0  0
 10 12  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 16  2  0  0  0
 14 17  2  0  0  0
 15 22  1  0  0  0
 16 18  1  0  0  0
 16 23  1  0  0  0
 17 19  1  0  0  0
 17 24  1  0  0  0
 18 19  2  0  0  0
 18 25  1  0  0  0
 19 26  1  0  0  0
M  END
>  <ID>
35

>  <ID_CPDBAS_original>
52

>  <Chemical name>
1-Amino-2,4-dibromoanthraquinone

>  <CAS_RN>
81-49-2

>  <TD50_Rat>
46

$$$$
28207
 OpenBabel09110715422D

 28 28  0  0  0  0  0  0  0  0999 V2000
    3.7321    1.0950    0.0000 O   0  0  0  0  0
    6.3301   -2.4050    0.0000 O   0  0  0  0  0
    7.1962   -0.9050    0.0000 N   0  0  0  0  0
    5.4641    2.0950    0.0000 N   0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0
    2.0000    1.0950    0.0000 C   0  0  0  0  0
    8.0622   -2.4050    0.0000 C   0  0  0  0  0
    7.1962   -1.9050    0.0000 C   0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0
    5.4641    1.0950    0.0000 C   0  0  0  0  0
    6.3301   -0.4050    0.0000 C   0  0  0  0  0
    6.3301    0.5950    0.0000 C   0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0
    5.4641   -0.9050    0.0000 C   0  0  0  0  0
    7.7331   -0.5950    0.0000 H   0  0  0  0  0
    6.0010    2.4050    0.0000 H   0  0  0  0  0
    4.9272    2.4050    0.0000 H   0  0  0  0  0
    2.4675    0.1201    0.0000 H   0  0  0  0  0
    3.2646    0.1201    0.0000 H   0  0  0  0  0
    1.4631    1.4050    0.0000 H   0  0  0  0  0
    1.6900    0.5581    0.0000 H   0  0  0  0  0
    2.3100    1.6319    0.0000 H   0  0  0  0  0
    7.7522   -2.9419    0.0000 H   0  0  0  0  0
    8.5991   -2.7150    0.0000 H   0  0  0  0  0
    8.3722   -1.8681    0.0000 H   0  0  0  0  0
    6.8671    0.9050    0.0000 H   0  0  0  0  0
    4.0611   -0.7150    0.0000 H   0  0  0  0  0
    5.4641   -1.5250    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  9  1  0  0  0
  2  8  2  0  0  0
  3  8  1  0  0  0
  3 11  1  0  0  0
  3 15  1  0  0  0
  4 10  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 12  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 26  1  0  0  0
 13 14  2  0  0  0
 13 27  1  0  0  0
 14 28  1  0  0  0
M  END
>  <ID>
36

>  <ID_CPDBAS_original>
53

>  <Chemical name>
3-Amino-4-ethoxyacetanilide

>  <CAS_RN>
17026-81-2

>  <TD50_Rat>
NP

$$$$
6702
 OpenBabel09110715422D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.6660    1.8246    0.0000 O   0  0  0  0  0
    4.6660   -2.1754    0.0000 O   0  0  0  0  0
    6.4144    1.8592    0.0000 N   0  0  0  0  0
    8.1962    0.8488    0.0000 C   0  0  0  0  0
    4.6660    0.8246    0.0000 C   0  0  0  0  0
    4.6660   -1.1754    0.0000 C   0  0  0  0  0
    6.4260    0.8593    0.0000 C   0  0  0  0  0
    7.3321    0.3454    0.0000 C   0  0  0  0  0
    5.5321    0.3246    0.0000 C   0  0  0  0  0
    5.5321   -0.6754    0.0000 C   0  0  0  0  0
    3.8000    0.3246    0.0000 C   0  0  0  0  0
    3.8000   -0.6754    0.0000 C   0  0  0  0  0
    7.3321   -0.6962    0.0000 C   0  0  0  0  0
    6.4260   -1.2101    0.0000 C   0  0  0  0  0
    2.9061    0.8593    0.0000 C   0  0  0  0  0
    2.9061   -1.2101    0.0000 C   0  0  0  0  0
    2.0000    0.3454    0.0000 C   0  0  0  0  0
    2.0000   -0.6962    0.0000 C   0  0  0  0  0
    6.9478    2.1754    0.0000 H   0  0  0  0  0
    5.8740    2.1630    0.0000 H   0  0  0  0  0
    8.5082    0.3130    0.0000 H   0  0  0  0  0
    8.7319    1.1608    0.0000 H   0  0  0  0  0
    7.8841    1.3845    0.0000 H   0  0  0  0  0
    7.8678   -1.0083    0.0000 H   0  0  0  0  0
    6.4188   -1.8300    0.0000 H   0  0  0  0  0
    2.9132    1.4792    0.0000 H   0  0  0  0  0
    2.9132   -1.8300    0.0000 H   0  0  0  0  0
    1.4643    0.6575    0.0000 H   0  0  0  0  0
    1.4643   -1.0083    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2  6  2  0  0  0
  3  7  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  4  8  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  5  9  1  0  0  0
  5 11  1  0  0  0
  6 10  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 15  2  0  0  0
 12 16  2  0  0  0
 13 14  2  0  0  0
 13 24  1  0  0  0
 14 25  1  0  0  0
 15 17  1  0  0  0
 15 26  1  0  0  0
 16 18  1  0  0  0
 16 27  1  0  0  0
 17 18  2  0  0  0
 17 28  1  0  0  0
 18 29  1  0  0  0
M  END
>  <ID>
37

>  <ID_CPDBAS_original>
57

>  <Chemical name>
1-Amino-2-methylanthraquinone

>  <CAS_RN>
82-28-0

>  <TD50_Rat>
59.2

$$$$
77406
 OpenBabel09110715422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.0723    0.4468    0.0000 O   0  0  0  0  0
    4.5032   -0.4197    0.0000 O   0  0  0  0  0
    2.5352   -1.1191    0.0000 O   0  0  0  0  0
    2.0000    0.5282    0.0000 O   0  5  0  0  0
    2.7431   -0.1410    0.0000 N   0  3  0  0  0
    8.8324    0.1681    0.0000 N   0  0  0  0  0
    7.5723   -1.0920    0.0000 N   0  0  0  0  0
    6.5723   -1.0920    0.0000 N   0  0  0  0  0
    7.8813   -0.1410    0.0000 C   0  0  0  0  0
    6.2633   -0.1410    0.0000 C   0  0  0  0  0
    3.6942    0.1681    0.0000 C   0  0  0  0  0
    5.3122    0.1681    0.0000 C   0  0  0  0  0
    4.0032    1.1191    0.0000 C   0  0  0  0  0
    5.0032    1.1191    0.0000 C   0  0  0  0  0
    9.2931   -0.2468    0.0000 H   0  0  0  0  0
    8.9613    0.7745    0.0000 H   0  0  0  0  0
    3.6388    1.6207    0.0000 H   0  0  0  0  0
    5.3676    1.6207    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  5 11  1  0  0  0
  6  9  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  8 10  2  0  0  0
 10 12  1  0  0  0
 11 13  2  0  0  0
 12 14  2  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 18  1  0  0  0
M  END
>  <ID>
38

>  <ID_CPDBAS_original>
58

>  <Chemical name>
2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole

>  <CAS_RN>
3775-55-1

>  <TD50_Rat>
3.67

$$$$
61205
 OpenBabel09110715422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.5723   -0.4179    0.0000 S   0  0  0  0  0
    4.5032    0.2544    0.0000 O   0  0  0  0  0
    2.5352   -0.4449    0.0000 O   0  0  0  0  0
    2.0000    1.2023    0.0000 O   0  5  0  0  0
    2.7431    0.5332    0.0000 N   0  3  0  0  0
    8.1601   -1.2269    0.0000 N   0  0  0  0  0
    7.8813    0.5332    0.0000 N   0  0  0  0  0
    7.0723    1.1210    0.0000 N   0  0  0  0  0
    7.5723   -0.4179    0.0000 C   0  0  0  0  0
    6.2633    0.5332    0.0000 C   0  0  0  0  0
    3.6942    0.8422    0.0000 C   0  0  0  0  0
    5.3122    0.8422    0.0000 C   0  0  0  0  0
    4.0032    1.7933    0.0000 C   0  0  0  0  0
    5.0032    1.7933    0.0000 C   0  0  0  0  0
    8.7767   -1.1621    0.0000 H   0  0  0  0  0
    7.9079   -1.7933    0.0000 H   0  0  0  0  0
    3.6388    2.2949    0.0000 H   0  0  0  0  0
    5.3676    2.2949    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  5 11  1  0  0  0
  6  9  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  8 10  2  0  0  0
 10 12  1  0  0  0
 11 13  2  0  0  0
 12 14  2  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 18  1  0  0  0
M  END
>  <ID>
39

>  <ID_CPDBAS_original>
59

>  <Chemical name>
2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole

>  <CAS_RN>
712-68-5

>  <TD50_Rat>
0.662

$$$$
38052
 OpenBabel09110715422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.5723   -1.0920    0.0000 S   0  0  0  0  0
    4.5032   -0.4197    0.0000 O   0  0  0  0  0
    2.5352   -1.1191    0.0000 O   0  0  0  0  0
    2.0000    0.5282    0.0000 O   0  5  0  0  0
    2.7431   -0.1410    0.0000 N   0  3  0  0  0
    8.8324    0.1681    0.0000 N   0  0  0  0  0
    7.0723    0.4468    0.0000 N   0  0  0  0  0
    7.8813   -0.1410    0.0000 C   0  0  0  0  0
    3.6942    0.1681    0.0000 C   0  0  0  0  0
    5.3122    0.1681    0.0000 C   0  0  0  0  0
    6.2633   -0.1410    0.0000 C   0  0  0  0  0
    6.5723   -1.0920    0.0000 C   0  0  0  0  0
    4.0032    1.1191    0.0000 C   0  0  0  0  0
    5.0032    1.1191    0.0000 C   0  0  0  0  0
    9.2931   -0.2468    0.0000 H   0  0  0  0  0
    8.9613    0.7745    0.0000 H   0  0  0  0  0
    6.2079   -1.5936    0.0000 H   0  0  0  0  0
    3.6388    1.6207    0.0000 H   0  0  0  0  0
    5.3676    1.6207    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 12  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  5  9  1  0  0  0
  6  8  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  9 13  2  0  0  0
 10 11  1  0  0  0
 10 14  2  0  0  0
 11 12  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 19  1  0  0  0
M  END
>  <ID>
40

>  <ID_CPDBAS_original>
60

>  <Chemical name>
2-Amino-4-(5-nitro-2-furyl)thiazole

>  <CAS_RN>
38514-71-5

>  <TD50_Rat>
5.85

$$$$
3613389
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.8450    0.0000 O   0  0  0  0  0
    6.8671   -0.6550    0.0000 O   0  0  0  0  0
    6.0010   -2.1550    0.0000 O   0  5  0  0  0
    6.0010   -1.1550    0.0000 N   0  3  0  0  0
    4.2690    1.8450    0.0000 N   0  0  0  0  0
    3.4030    0.3450    0.0000 C   0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  0  0  0
    4.2690    0.8450    0.0000 C   0  0  0  0  0
    5.1350    0.3450    0.0000 C   0  0  0  0  0
    3.4030   -0.6550    0.0000 C   0  0  0  0  0
    4.2690   -1.1550    0.0000 C   0  0  0  0  0
    2.0000    0.5350    0.0000 H   0  0  0  0  0
    3.7321    2.1550    0.0000 H   0  0  0  0  0
    4.8059    2.1550    0.0000 H   0  0  0  0  0
    5.6719    0.6550    0.0000 H   0  0  0  0  0
    2.8660   -0.9650    0.0000 H   0  0  0  0  0
    4.2690   -1.7750    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 12  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6  8  2  0  0  0
  6 10  1  0  0  0
  7  9  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 17  1  0  0  0
M  END
>  <ID>
41

>  <ID_CPDBAS_original>
62

>  <Chemical name>
2-Amino-4-nitrophenol

>  <CAS_RN>
99-57-0

>  <TD50_Rat>
839

$$$$
4984721
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5369    1.0950    0.0000 O   0  0  0  0  0
    3.4030   -2.4050    0.0000 O   0  0  0  0  0
    5.1350   -2.4050    0.0000 O   0  5  0  0  0
    4.2690   -1.9050    0.0000 N   0  3  0  0  0
    4.2690    2.0950    0.0000 N   0  0  0  0  0
    3.4030    0.5950    0.0000 C   0  0  0  0  0
    4.2690   -0.9050    0.0000 C   0  0  0  0  0
    4.2690    1.0950    0.0000 C   0  0  0  0  0
    3.4030   -0.4050    0.0000 C   0  0  0  0  0
    5.1350   -0.4050    0.0000 C   0  0  0  0  0
    5.1350    0.5950    0.0000 C   0  0  0  0  0
    2.0000    0.7850    0.0000 H   0  0  0  0  0
    4.8059    2.4050    0.0000 H   0  0  0  0  0
    3.7321    2.4050    0.0000 H   0  0  0  0  0
    2.8660   -0.7150    0.0000 H   0  0  0  0  0
    5.6719   -0.7150    0.0000 H   0  0  0  0  0
    5.6719    0.9050    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 12  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6  8  2  0  0  0
  6  9  1  0  0  0
  7  9  2  0  0  0
  7 10  1  0  0  0
  8 11  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 17  1  0  0  0
M  END
>  <ID>
42

>  <ID_CPDBAS_original>
63

>  <Chemical name>
2-Amino-5-nitrophenol

>  <CAS_RN>
121-88-0

>  <TD50_Rat>
111

$$$$
3417419
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.5600    0.0000 O   0  0  0  0  0
    3.4030    2.0600    0.0000 O   0  0  0  0  0
    5.1350    2.0600    0.0000 O   0  5  0  0  0
    4.2690    1.5600    0.0000 N   0  3  0  0  0
    6.0010   -1.4400    0.0000 N   0  0  0  0  0
    3.4030    0.0600    0.0000 C   0  0  0  0  0
    4.2690    0.5600    0.0000 C   0  0  0  0  0
    5.1350   -0.9400    0.0000 C   0  0  0  0  0
    5.1350    0.0600    0.0000 C   0  0  0  0  0
    3.4030   -0.9400    0.0000 C   0  0  0  0  0
    4.2690   -1.4400    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 H   0  0  0  0  0
    6.0010   -2.0600    0.0000 H   0  0  0  0  0
    6.5380   -1.1300    0.0000 H   0  0  0  0  0
    5.6719    0.3700    0.0000 H   0  0  0  0  0
    2.8660   -1.2500    0.0000 H   0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 12  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  9  1  0  0  0
  8  9  2  0  0  0
  8 11  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 17  1  0  0  0
M  END
>  <ID>
43

>  <ID_CPDBAS_original>
64

>  <Chemical name>
4-Amino-2-nitrophenol

>  <CAS_RN>
119-34-6

>  <TD50_Rat>
309

$$$$
8486
 OpenBabel09110715422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.5032   -0.4197    0.0000 S   0  0  0  0  0
    2.5352   -1.1191    0.0000 O   0  0  0  0  0
    2.0000    0.5282    0.0000 O   0  5  0  0  0
    2.7431   -0.1410    0.0000 N   0  3  0  0  0
    6.2633   -0.1410    0.0000 N   0  0  0  0  0
    5.0032    1.1191    0.0000 N   0  0  0  0  0
    5.3122    0.1681    0.0000 C   0  0  0  0  0
    3.6942    0.1681    0.0000 C   0  0  0  0  0
    4.0032    1.1191    0.0000 C   0  0  0  0  0
    6.7240    0.2739    0.0000 H   0  0  0  0  0
    6.3922   -0.7474    0.0000 H   0  0  0  0  0
    3.6388    1.6207    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  4  8  1  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  8  9  2  0  0  0
  9 12  1  0  0  0
M  END
>  <ID>
44

>  <ID_CPDBAS_original>
66

>  <Chemical name>
2-Amino-5-nitrothiazole

>  <CAS_RN>
121-66-4

>  <TD50_Rat>
44.6

$$$$
8341
 OpenBabel09110715422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.6660    2.0000    0.0000 O   0  0  0  0  0
    4.6660   -2.0000    0.0000 O   0  0  0  0  0
    8.1962    1.0241    0.0000 N   0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0
    7.3321    0.5208    0.0000 C   0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0
    6.4260    1.0347    0.0000 C   0  0  0  0  0
    7.3321   -0.5208    0.0000 C   0  0  0  0  0
    6.4260   -1.0347    0.0000 C   0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0
    8.7343    0.7162    0.0000 H   0  0  0  0  0
    8.1938    1.6441    0.0000 H   0  0  0  0  0
    6.4188    1.6546    0.0000 H   0  0  0  0  0
    7.8678   -0.8329    0.0000 H   0  0  0  0  0
    6.4188   -1.6546    0.0000 H   0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2  5  2  0  0  0
  3  6  1  0  0  0
  3 18  1  0  0  0
  3 19  1  0  0  0
  4  7  1  0  0  0
  4  9  1  0  0  0
  5  8  1  0  0  0
  5 10  1  0  0  0
  6 11  2  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 14  2  0  0  0
 10 15  2  0  0  0
 11 20  1  0  0  0
 12 13  2  0  0  0
 12 21  1  0  0  0
 13 22  1  0  0  0
 14 16  1  0  0  0
 14 23  1  0  0  0
 15 17  1  0  0  0
 15 24  1  0  0  0
 16 17  2  0  0  0
 16 25  1  0  0  0
 17 26  1  0  0  0
M  END
>  <ID>
45

>  <ID_CPDBAS_original>
68

>  <Chemical name>
2-Aminoanthraquinone

>  <CAS_RN>
117-79-3

>  <TD50_Rat>
101

$$$$
7340
 OpenBabel09110715422D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.7321    3.5950    0.0000 N   0  0  0  0  0
    4.5981   -0.9050    0.0000 N   0  0  0  0  0
    3.7321   -0.4050    0.0000 N   0  0  0  0  0
    2.0000    2.5950    0.0000 C   0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0
    3.7321    2.5950    0.0000 C   0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0
    3.7321    0.5950    0.0000 C   0  0  0  0  0
    2.8660    2.0950    0.0000 C   0  0  0  0  0
    3.7321   -2.4050    0.0000 C   0  0  0  0  0
    2.8660    1.0950    0.0000 C   0  0  0  0  0
    4.5981    2.0950    0.0000 C   0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0
    5.4641   -2.4050    0.0000 C   0  0  0  0  0
    3.7321   -3.4050    0.0000 C   0  0  0  0  0
    5.4641   -3.4050    0.0000 C   0  0  0  0  0
    4.5981   -3.9050    0.0000 C   0  0  0  0  0
    3.1951    3.9050    0.0000 H   0  0  0  0  0
    4.2690    3.9050    0.0000 H   0  0  0  0  0
    2.3100    3.1319    0.0000 H   0  0  0  0  0
    1.4631    2.9050    0.0000 H   0  0  0  0  0
    1.6900    2.0581    0.0000 H   0  0  0  0  0
    2.5560   -2.4419    0.0000 H   0  0  0  0  0
    2.3291   -1.5950    0.0000 H   0  0  0  0  0
    3.1760   -1.3681    0.0000 H   0  0  0  0  0
    2.3291    0.7850    0.0000 H   0  0  0  0  0
    5.1350    2.4050    0.0000 H   0  0  0  0  0
    5.1350    0.7850    0.0000 H   0  0  0  0  0
    6.0010   -2.0950    0.0000 H   0  0  0  0  0
    3.1951   -3.7150    0.0000 H   0  0  0  0  0
    6.0010   -3.7150    0.0000 H   0  0  0  0  0
    4.5981   -4.5250    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  8  1  0  0  0
  4  9  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  5 10  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6  9  2  0  0  0
  6 12  1  0  0  0
  7 10  1  0  0  0
  7 14  2  0  0  0
  8 11  2  0  0  0
  8 13  1  0  0  0
  9 11  1  0  0  0
 10 15  2  0  0  0
 11 26  1  0  0  0
 12 13  2  0  0  0
 12 27  1  0  0  0
 13 28  1  0  0  0
 14 16  1  0  0  0
 14 29  1  0  0  0
 15 17  1  0  0  0
 15 30  1  0  0  0
 16 17  2  0  0  0
 16 31  1  0  0  0
 17 32  1  0  0  0
M  END
>  <ID>
46

>  <ID_CPDBAS_original>
69

>  <Chemical name>
o-Aminoazotoluene

>  <CAS_RN>
97-56-3

>  <TD50_Rat>
4.04

$$$$
564
 OpenBabel09110715422D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0
    8.5991    0.2500    0.0000 N   0  0  0  0  0
    7.7331    0.7500    0.0000 C   0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0
    8.5991   -0.3700    0.0000 H   0  0  0  0  0
    9.1360    0.5600    0.0000 H   0  0  0  0  0
    8.1316    1.2249    0.0000 H   0  0  0  0  0
    7.3346    1.2249    0.0000 H   0  0  0  0  0
    6.4685   -0.2249    0.0000 H   0  0  0  0  0
    7.2656   -0.2249    0.0000 H   0  0  0  0  0
    6.3996    1.2249    0.0000 H   0  0  0  0  0
    5.6025    1.2249    0.0000 H   0  0  0  0  0
    4.7365   -0.2249    0.0000 H   0  0  0  0  0
    5.5335   -0.2249    0.0000 H   0  0  0  0  0
    4.6675    1.2249    0.0000 H   0  0  0  0  0
    3.8705    1.2249    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  2  9  2  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
M  END
>  <ID>
47

>  <ID_CPDBAS_original>
70

>  <Chemical name>
6-Aminocaproic acid

>  <CAS_RN>
60-32-2

>  <TD50_Rat>
NP

$$$$
3446
 OpenBabel09110715422D

 29 29  0  0  0  0  0  0  0  0999 V2000
    5.8100    1.8660    0.0000 O   0  0  0  0  0
    5.8100    0.1340    0.0000 O   0  0  0  0  0
    2.3100    1.0000    0.0000 N   0  0  0  0  0
    3.3100    1.0000    0.0000 C   0  0  0  0  0
    4.3100    1.0000    0.0000 C   0  0  0  0  0
    3.8100    0.1340    0.0000 C   0  0  0  0  0
    2.9440   -0.3660    0.0000 C   0  0  0  0  0
    4.6760   -0.3660    0.0000 C   0  0  0  0  0
    2.9440   -1.3660    0.0000 C   0  0  0  0  0
    4.6760   -1.3660    0.0000 C   0  0  0  0  0
    3.8100   -1.8660    0.0000 C   0  0  0  0  0
    5.3100    1.0000    0.0000 C   0  0  0  0  0
    6.4300    1.8660    0.0000 H   0  0  0  0  0
    2.0000    1.5369    0.0000 H   0  0  0  0  0
    2.0000    0.4631    0.0000 H   0  0  0  0  0
    3.2023    1.6106    0.0000 H   0  0  0  0  0
    3.8926    1.2121    0.0000 H   0  0  0  0  0
    4.4177    1.6106    0.0000 H   0  0  0  0  0
    3.7274    1.2121    0.0000 H   0  0  0  0  0
    2.7319    0.2166    0.0000 H   0  0  0  0  0
    2.3334   -0.4737    0.0000 H   0  0  0  0  0
    5.2866   -0.4737    0.0000 H   0  0  0  0  0
    4.8881    0.2166    0.0000 H   0  0  0  0  0
    2.3334   -1.2584    0.0000 H   0  0  0  0  0
    2.7319   -1.9486    0.0000 H   0  0  0  0  0
    4.8881   -1.9486    0.0000 H   0  0  0  0  0
    5.2866   -1.2584    0.0000 H   0  0  0  0  0
    3.4115   -2.3410    0.0000 H   0  0  0  0  0
    4.2085   -2.3410    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  2 12  2  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  3 15  1  0  0  0
  4  6  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 12  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7  9  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8 10  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 11  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
M  END
>  <ID>
48

>  <ID_CPDBAS_original>
74

>  <Chemical name>
1-(Aminomethyl)cyclohexaneacetic acid

>  <CAS_RN>
60142-96-3

>  <TD50_Rat>
5850

$$$$
1639
 OpenBabel09110715422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.5691   -0.1807    0.0000 N   0  0  0  0  0
    2.8090   -0.4594    0.0000 N   0  0  0  0  0
    2.0000    0.1284    0.0000 N   0  0  0  0  0
    3.3090    1.0794    0.0000 N   0  0  0  0  0
    3.6180    0.1284    0.0000 C   0  0  0  0  0
    2.3090    1.0794    0.0000 C   0  0  0  0  0
    5.0298    0.2342    0.0000 H   0  0  0  0  0
    4.6980   -0.7871    0.0000 H   0  0  0  0  0
    2.8090   -1.0794    0.0000 H   0  0  0  0  0
    1.9446    1.5810    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  9  1  0  0  0
  3  6  2  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  6 10  1  0  0  0
M  END
>  <ID>
49

>  <ID_CPDBAS_original>
76

>  <Chemical name>
3-Aminotriazole

>  <CAS_RN>
61-82-5

>  <TD50_Rat>
9.94

$$$$
17083
 OpenBabel09110715422D

 37 36  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.4400    0.0000 O   0  0  0  0  0
    3.4030   -1.0600    0.0000 O   0  0  0  0  0
   12.9292    0.4400    0.0000 N   0  0  0  0  0
   12.0632   -0.0600    0.0000 C   0  0  0  0  0
   11.1972    0.4400    0.0000 C   0  0  0  0  0
   10.3312   -0.0600    0.0000 C   0  0  0  0  0
    9.4651    0.4400    0.0000 C   0  0  0  0  0
    8.5991   -0.0600    0.0000 C   0  0  0  0  0
    7.7331    0.4400    0.0000 C   0  0  0  0  0
    6.8671   -0.0600    0.0000 C   0  0  0  0  0
    6.0010    0.4400    0.0000 C   0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0
    4.2690    0.4400    0.0000 C   0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0
   12.9292    1.0600    0.0000 H   0  0  0  0  0
   13.4662    0.1300    0.0000 H   0  0  0  0  0
   12.4617   -0.5349    0.0000 H   0  0  0  0  0
   11.6647   -0.5349    0.0000 H   0  0  0  0  0
   11.5957    0.9149    0.0000 H   0  0  0  0  0
   10.7987    0.9149    0.0000 H   0  0  0  0  0
    9.9326   -0.5349    0.0000 H   0  0  0  0  0
   10.7297   -0.5349    0.0000 H   0  0  0  0  0
    9.8637    0.9149    0.0000 H   0  0  0  0  0
    9.0666    0.9149    0.0000 H   0  0  0  0  0
    8.2006   -0.5349    0.0000 H   0  0  0  0  0
    8.9976   -0.5349    0.0000 H   0  0  0  0  0
    8.1316    0.9149    0.0000 H   0  0  0  0  0
    7.3346    0.9149    0.0000 H   0  0  0  0  0
    6.4685   -0.5349    0.0000 H   0  0  0  0  0
    7.2656   -0.5349    0.0000 H   0  0  0  0  0
    6.3996    0.9149    0.0000 H   0  0  0  0  0
    5.6025    0.9149    0.0000 H   0  0  0  0  0
    5.5335   -0.5349    0.0000 H   0  0  0  0  0
    4.7365   -0.5349    0.0000 H   0  0  0  0  0
    3.8705    0.9149    0.0000 H   0  0  0  0  0
    4.6675    0.9149    0.0000 H   0  0  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2 14  2  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
M  END
>  <ID>
50

>  <ID_CPDBAS_original>
77

>  <Chemical name>
11-Aminoundecanoic acid

>  <CAS_RN>
2432-99-7

>  <TD50_Rat>
1100

$$$$
2164
 OpenBabel09110715422D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.7321   -3.2321    0.0000 O   0  0  0  0  0
    2.0000   -0.2321    0.0000 O   0  0  0  0  0
    5.4641   -0.2321    0.0000 O   0  0  0  0  0
    2.8660   -1.7321    0.0000 N   0  0  0  0  0
    4.5981   -1.7321    0.0000 N   0  0  0  0  0
    4.2321    2.3660    0.0000 C   0  0  0  0  0
    3.7321    1.5000    0.0000 C   0  0  0  0  0
    4.2321    0.6340    0.0000 C   0  0  0  0  0
    3.2321    0.6340    0.0000 C   0  0  0  0  0
    5.2321    2.3660    0.0000 C   0  0  0  0  0
    3.7321    3.2321    0.0000 C   0  0  0  0  0
    2.2321    0.6340    0.0000 C   0  0  0  0  0
    3.7321   -0.2321    0.0000 C   0  0  0  0  0
    3.7321   -2.2321    0.0000 C   0  0  0  0  0
    4.5981   -0.7321    0.0000 C   0  0  0  0  0
    2.8660   -0.7321    0.0000 C   0  0  0  0  0
    2.3291   -2.0421    0.0000 H   0  0  0  0  0
    5.1350   -2.0421    0.0000 H   0  0  0  0  0
    3.6121    2.3660    0.0000 H   0  0  0  0  0
    3.2571    1.1015    0.0000 H   0  0  0  0  0
    3.2571    1.8985    0.0000 H   0  0  0  0  0
    4.7070    0.2354    0.0000 H   0  0  0  0  0
    4.7070    1.0325    0.0000 H   0  0  0  0  0
    3.1244    1.2446    0.0000 H   0  0  0  0  0
    3.8147    0.8460    0.0000 H   0  0  0  0  0
    4.2690    3.5421    0.0000 H   0  0  0  0  0
    3.4221    3.7690    0.0000 H   0  0  0  0  0
    3.1951    2.9221    0.0000 H   0  0  0  0  0
    5.2321    1.7460    0.0000 H   0  0  0  0  0
    5.8521    2.3660    0.0000 H   0  0  0  0  0
    5.2321    2.9860    0.0000 H   0  0  0  0  0
    1.6121    0.6340    0.0000 H   0  0  0  0  0
    2.2321    0.0140    0.0000 H   0  0  0  0  0
    2.2321    1.2540    0.0000 H   0  0  0  0  0
  1 14  2  0  0  0
  2 16  2  0  0  0
  3 15  2  0  0  0
  4 14  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8 13  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 12  1  0  0  0
  9 13  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
M  END
>  <ID>
51

>  <ID_CPDBAS_original>
81

>  <Chemical name>
Amobarbital

>  <CAS_RN>
57-43-2

>  <TD50_Rat>
NP

$$$$
82746
 OpenBabel09110715422D

 24 23  0  0  0  0  0  0  0  0999 V2000
    5.4641   -1.5000    0.0000 O   0  0  0  0  0
    7.1962    1.5000    0.0000 O   0  0  0  0  0
    6.3301    0.0000    0.0000 N   0  0  0  0  0
    8.0622    0.0000    0.0000 N   0  0  0  0  0
    6.3301   -1.0000    0.0000 N   0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0
    8.0622   -0.6200    0.0000 H   0  0  0  0  0
    8.5991    0.3100    0.0000 H   0  0  0  0  0
    5.0656    0.9749    0.0000 H   0  0  0  0  0
    5.8626    0.9749    0.0000 H   0  0  0  0  0
    4.1995   -0.4749    0.0000 H   0  0  0  0  0
    4.9966   -0.4749    0.0000 H   0  0  0  0  0
    4.1306    0.9749    0.0000 H   0  0  0  0  0
    3.3335    0.9749    0.0000 H   0  0  0  0  0
    2.4675   -0.4749    0.0000 H   0  0  0  0  0
    3.2646   -0.4749    0.0000 H   0  0  0  0  0
    2.3100    1.0369    0.0000 H   0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0
    1.6900   -0.0369    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2 11  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3 11  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  9 10  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
M  END
>  <ID>
52

>  <ID_CPDBAS_original>
84

>  <Chemical name>
1-Amyl-1-nitrosourea

>  <CAS_RN>
10589-74-9

>  <TD50_Rat>
0.55

$$$$
637563
 OpenBabel09110715422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.8660   -2.5000    0.0000 O   0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0
    3.7321    3.0000    0.0000 C   0  0  0  0  0
    3.7321    2.0000    0.0000 C   0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0
    3.7321   -0.0000    0.0000 C   0  0  0  0  0
    2.3100   -3.5369    0.0000 H   0  0  0  0  0
    1.4631   -3.3100    0.0000 H   0  0  0  0  0
    1.6900   -2.4631    0.0000 H   0  0  0  0  0
    3.1121    3.0000    0.0000 H   0  0  0  0  0
    3.7321    3.6200    0.0000 H   0  0  0  0  0
    4.3521    3.0000    0.0000 H   0  0  0  0  0
    4.2690    1.6900    0.0000 H   0  0  0  0  0
    2.3291    1.8100    0.0000 H   0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0
    4.2690   -1.3100    0.0000 H   0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0
    4.2690    0.3100    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  2 12  1  0  0  0
  2 13  1  0  0  0
  2 14  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  4  5  2  0  0  0
  4 18  1  0  0  0
  5  7  1  0  0  0
  5 19  1  0  0  0
  6  8  1  0  0  0
  6  9  2  0  0  0
  7 10  1  0  0  0
  7 11  2  0  0  0
  8 10  2  0  0  0
  8 20  1  0  0  0
  9 11  1  0  0  0
  9 21  1  0  0  0
 10 22  1  0  0  0
 11 23  1  0  0  0
M  END
>  <ID>
53

>  <ID_CPDBAS_original>
87

>  <Chemical name>
Benzene, 1-methoxy-4-(1E)-1-propenyl-

>  <CAS_RN>
4180-23-8

>  <TD50_Rat>
NP

$$$$
7541
 OpenBabel09110715422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.3301    1.8100    0.0000 Cl  0  0  0  0  0
    8.0622   -1.1900    0.0000 Cl  0  0  0  0  0
    4.5981    0.8100    0.0000 Cl  0  0  0  0  0
    4.5981   -1.1900    0.0000 N   0  0  0  0  0
    7.1962    0.3100    0.0000 N   0  0  0  0  0
    6.3301   -1.1900    0.0000 N   0  0  0  0  0
    5.4641    0.3100    0.0000 N   0  0  0  0  0
    7.1962   -0.6900    0.0000 C   0  0  0  0  0
    6.3301    0.8100    0.0000 C   0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  0  0  0
    3.7321    0.3100    0.0000 C   0  0  0  0  0
    3.7321   -0.6900    0.0000 C   0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0
    2.8660   -1.1900    0.0000 C   0  0  0  0  0
    2.0000    0.3100    0.0000 C   0  0  0  0  0
    2.0000   -0.6900    0.0000 C   0  0  0  0  0
    4.5981   -1.8100    0.0000 H   0  0  0  0  0
    2.8660    1.4300    0.0000 H   0  0  0  0  0
    2.8660   -1.8100    0.0000 H   0  0  0  0  0
    1.4631    0.6200    0.0000 H   0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  2  8  1  0  0  0
  3 11  1  0  0  0
  4 10  1  0  0  0
  4 12  1  0  0  0
  4 17  1  0  0  0
  5  8  2  0  0  0
  5  9  1  0  0  0
  6  8  1  0  0  0
  6 10  2  0  0  0
  7  9  2  0  0  0
  7 10  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 12 14  2  0  0  0
 13 15  1  0  0  0
 13 18  1  0  0  0
 14 16  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 21  1  0  0  0
M  END
>  <ID>
54

>  <ID_CPDBAS_original>
89

>  <Chemical name>
Anilazine

>  <CAS_RN>
101-05-3

>  <TD50_Rat>
NP

$$$$
6115
 OpenBabel09110715422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.3450    0.0000 N   0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0
    3.7321   -0.1550    0.0000 C   0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0
    3.7321   -1.1550    0.0000 C   0  0  0  0  0
    2.0000   -1.1550    0.0000 C   0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0
    3.4030    1.6550    0.0000 H   0  0  0  0  0
    2.3291    1.6550    0.0000 H   0  0  0  0  0
    4.2690    0.1550    0.0000 H   0  0  0  0  0
    1.4631    0.1550    0.0000 H   0  0  0  0  0
    4.2690   -1.4650    0.0000 H   0  0  0  0  0
    1.4631   -1.4650    0.0000 H   0  0  0  0  0
    2.8660   -2.2750    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  3 10  1  0  0  0
  4  6  2  0  0  0
  4 11  1  0  0  0
  5  7  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  7 14  1  0  0  0
M  END
>  <ID>
55

>  <ID_CPDBAS_original>
90

>  <Chemical name>
Aniline

>  <CAS_RN>
62-53-3

>  <TD50_Rat>
NP

$$$$
227
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.1350    1.4400    0.0000 O   0  0  0  0  0
    3.4030    1.4400    0.0000 O   0  0  0  0  0
    2.5369   -0.0600    0.0000 N   0  0  0  0  0
    4.2690    0.9400    0.0000 C   0  0  0  0  0
    3.4030   -0.5600    0.0000 C   0  0  0  0  0
    4.2690   -0.0600    0.0000 C   0  0  0  0  0
    3.4030   -1.5600    0.0000 C   0  0  0  0  0
    5.1350   -0.5600    0.0000 C   0  0  0  0  0
    4.2690   -2.0600    0.0000 C   0  0  0  0  0
    5.1350   -1.5600    0.0000 C   0  0  0  0  0
    5.1350    2.0600    0.0000 H   0  0  0  0  0
    2.0000   -0.3700    0.0000 H   0  0  0  0  0
    2.5369    0.5600    0.0000 H   0  0  0  0  0
    2.8660   -1.8700    0.0000 H   0  0  0  0  0
    5.6719   -0.2500    0.0000 H   0  0  0  0  0
    4.2690   -2.6800    0.0000 H   0  0  0  0  0
    5.6719   -1.8700    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1 11  1  0  0  0
  2  4  2  0  0  0
  3  5  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  6  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  6  8  2  0  0  0
  7  9  1  0  0  0
  7 14  1  0  0  0
  8 10  1  0  0  0
  8 15  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 17  1  0  0  0
M  END
>  <ID>
56

>  <ID_CPDBAS_original>
94

>  <Chemical name>
o-Anthranilic acid

>  <CAS_RN>
118-92-3

>  <TD50_Rat>
NP

$$$$
8809
 OpenBabel09110715422D

 44 44  0  0  0  0  0  0  0  0999 V2000
    2.0000   -5.5000    0.0000 Cl  0  0  0  0  0
    3.7321   -2.5000    0.0000 S   0  0  0  0  0
    3.7321   -1.5000    0.0000 O   0  0  0  0  0
    2.8660   -3.0000    0.0000 O   0  0  0  0  0
    5.4641    0.5000    0.0000 O   0  0  0  0  0
    4.5981   -3.0000    0.0000 O   0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0
    5.4641    5.5000    0.0000 C   0  0  0  0  0
    6.4641    4.5000    0.0000 C   0  0  0  0  0
    4.4641    4.5000    0.0000 C   0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0
    4.5981   -1.6200    0.0000 H   0  0  0  0  0
    1.3894   -4.6077    0.0000 H   0  0  0  0  0
    1.7879   -3.9174    0.0000 H   0  0  0  0  0
    3.9875   -0.1077    0.0000 H   0  0  0  0  0
    4.3860    0.5826    0.0000 H   0  0  0  0  0
    3.4766   -3.8923    0.0000 H   0  0  0  0  0
    3.0781   -4.5826    0.0000 H   0  0  0  0  0
    6.0841    5.5000    0.0000 H   0  0  0  0  0
    5.4641    6.1200    0.0000 H   0  0  0  0  0
    4.8441    5.5000    0.0000 H   0  0  0  0  0
    6.4641    3.8800    0.0000 H   0  0  0  0  0
    7.0841    4.5000    0.0000 H   0  0  0  0  0
    6.4641    5.1200    0.0000 H   0  0  0  0  0
    4.4641    5.1200    0.0000 H   0  0  0  0  0
    3.8441    4.5000    0.0000 H   0  0  0  0  0
    4.4641    3.8800    0.0000 H   0  0  0  0  0
    5.1541   -2.0369    0.0000 H   0  0  0  0  0
    5.7741   -0.9631    0.0000 H   0  0  0  0  0
    6.0010   -1.8100    0.0000 H   0  0  0  0  0
    6.8671    1.6900    0.0000 H   0  0  0  0  0
    4.0611    1.6900    0.0000 H   0  0  0  0  0
    6.8671    3.3100    0.0000 H   0  0  0  0  0
    4.0611    3.3100    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  6  2  0  0  0
  3  8  1  0  0  0
  4 11  1  0  0  0
  5 10  1  0  0  0
  5 16  1  0  0  0
  7 12  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  7 17  1  0  0  0
  8 10  1  0  0  0
  8 15  1  0  0  0
  8 22  1  0  0  0
  9 11  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 18  2  0  0  0
 16 19  1  0  0  0
 17 20  2  0  0  0
 17 21  1  0  0  0
 18 20  1  0  0  0
 18 41  1  0  0  0
 19 21  2  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
M  END
>  <ID>
57

>  <ID_CPDBAS_original>
97

>  <Chemical name>
Aramite

>  <CAS_RN>
140-57-8

>  <TD50_Rat>
96.7

$$$$
5785
 OpenBabel09110715422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.5897   -0.5814    0.0000 O   0  0  0  0  0
    2.1738    1.3749    0.0000 O   0  0  0  0  0
    6.8529    0.0877    0.0000 O   0  0  0  0  0
    6.1807   -1.9814    0.0000 O   0  0  0  0  0
    5.0929    0.3665    0.0000 O   0  0  0  0  0
    4.0051   -1.9814    0.0000 O   0  0  0  0  0
    3.3328    0.0877    0.0000 C   0  0  0  0  0
    3.1249    1.0659    0.0000 C   0  0  0  0  0
    4.2839   -0.2213    0.0000 C   0  0  0  0  0
    4.5929   -1.1723    0.0000 C   0  0  0  0  0
    5.9019   -0.2213    0.0000 C   0  0  0  0  0
    5.5929   -1.1723    0.0000 C   0  0  0  0  0
    2.0000   -0.3898    0.0000 H   0  0  0  0  0
    2.0449    1.9814    0.0000 H   0  0  0  0  0
    6.9819    0.6942    0.0000 H   0  0  0  0  0
    6.7973   -1.9165    0.0000 H   0  0  0  0  0
    3.4617   -0.5187    0.0000 H   0  0  0  0  0
    3.7445    1.0875    0.0000 H   0  0  0  0  0
    3.2112    1.6799    0.0000 H   0  0  0  0  0
    4.1587    0.5689    0.0000 H   0  0  0  0  0
  7  1  1  1  0  0
  1 13  1  0  0  0
  2  8  1  0  0  0
  2 14  1  0  0  0
  3 11  1  0  0  0
  3 15  1  0  0  0
  4 12  1  0  0  0
  4 16  1  0  0  0
  5  9  1  0  0  0
  5 11  1  0  0  0
  6 10  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 17  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  9 10  1  0  0  0
  9 20  1  1  0  0
 10 12  1  0  0  0
 11 12  2  0  0  0
M  END
>  <ID>
58

>  <ID_CPDBAS_original>
106

>  <Chemical name>
L-Ascorbic acid

>  <CAS_RN>
50-81-7

>  <TD50_Rat>
NP

$$$$
2242
 OpenBabel09110715422D

 39 39  0  0  0  0  0  0  0  0999 V2000
    5.4641   -0.8100    0.0000 O   0  0  0  0  0
    6.3301    3.6900    0.0000 O   0  0  0  0  0
    4.5981   -2.3100    0.0000 O   0  0  0  0  0
    4.5981    3.6900    0.0000 O   0  0  0  0  0
    5.4641    0.1900    0.0000 O   0  0  0  0  0
    3.7321    0.1900    0.0000 N   0  0  0  0  0
    3.7321    2.1900    0.0000 N   0  0  0  0  0
    3.7321   -0.8100    0.0000 C   0  0  0  0  0
    4.5981    1.6900    0.0000 C   0  0  0  0  0
    5.4641    2.1900    0.0000 C   0  0  0  0  0
    2.8660   -1.3100    0.0000 C   0  0  0  0  0
    6.3301   -1.3100    0.0000 C   0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0
    5.4641    3.1900    0.0000 C   0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0
    2.0000   -2.8100    0.0000 C   0  0  0  0  0
    3.7321   -2.8100    0.0000 C   0  0  0  0  0
    2.0000   -3.8100    0.0000 C   0  0  0  0  0
    3.7321   -3.8100    0.0000 C   0  0  0  0  0
    2.8660   -4.3100    0.0000 C   0  0  0  0  0
    6.3301    4.3100    0.0000 H   0  0  0  0  0
    3.1951    0.5000    0.0000 H   0  0  0  0  0
    3.1951    1.8800    0.0000 H   0  0  0  0  0
    3.7321    2.8100    0.0000 H   0  0  0  0  0
    4.2690   -0.5000    0.0000 H   0  0  0  0  0
    4.5981    2.3100    0.0000 H   0  0  0  0  0
    6.0747    2.2977    0.0000 H   0  0  0  0  0
    5.6762    1.6074    0.0000 H   0  0  0  0  0
    2.6540   -0.7274    0.0000 H   0  0  0  0  0
    2.2554   -1.4177    0.0000 H   0  0  0  0  0
    6.0201   -1.8469    0.0000 H   0  0  0  0  0
    6.6401   -0.7731    0.0000 H   0  0  0  0  0
    6.8671   -1.6200    0.0000 H   0  0  0  0  0
    1.4631   -2.5000    0.0000 H   0  0  0  0  0
    4.2690   -2.5000    0.0000 H   0  0  0  0  0
    1.4631   -4.1200    0.0000 H   0  0  0  0  0
    4.2690   -4.1200    0.0000 H   0  0  0  0  0
    2.8660   -4.9300    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  2 14  1  0  0  0
  2 22  1  0  0  0
  3 13  2  0  0  0
  4 14  2  0  0  0
  5 15  2  0  0  0
  6  8  1  0  0  0
  6 15  1  0  0  0
  6 23  1  0  0  0
  7  9  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8 11  1  0  0  0
  8 13  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
  9 27  1  0  0  0
 10 14  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 16  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 17 19  2  0  0  0
 17 35  1  0  0  0
 18 20  1  0  0  0
 18 36  1  0  0  0
 19 21  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 20 38  1  0  0  0
 21 39  1  0  0  0
M  END
>  <ID>
59

>  <ID_CPDBAS_original>
107

>  <Chemical name>
Aspartame

>  <CAS_RN>
22839-47-0

>  <TD50_Rat>
NP

$$$$
2244
 OpenBabel09110715422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.7321   -0.0600    0.0000 O   0  0  0  0  0
    6.3301    1.4400    0.0000 O   0  0  0  0  0
    2.8660   -1.5600    0.0000 O   0  0  0  0  0
    4.5981    1.4400    0.0000 O   0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0
    6.3301   -0.5600    0.0000 C   0  0  0  0  0
    5.4641   -2.0600    0.0000 C   0  0  0  0  0
    6.3301   -1.5600    0.0000 C   0  0  0  0  0
    6.3301    2.0600    0.0000 H   0  0  0  0  0
    2.3100    0.4769    0.0000 H   0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0
    1.6900   -0.5969    0.0000 H   0  0  0  0  0
    4.0611   -1.8700    0.0000 H   0  0  0  0  0
    6.8671   -0.2500    0.0000 H   0  0  0  0  0
    5.4641   -2.6800    0.0000 H   0  0  0  0  0
    6.8671   -1.8700    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1  8  1  0  0  0
  2  7  1  0  0  0
  2 14  1  0  0  0
  3  6  2  0  0  0
  4  7  2  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  7  9  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
  9 11  2  0  0  0
 10 12  1  0  0  0
 10 18  1  0  0  0
 11 13  1  0  0  0
 11 19  1  0  0  0
 12 13  2  0  0  0
 12 20  1  0  0  0
 13 21  1  0  0  0
M  END
>  <ID>
60

>  <ID_CPDBAS_original>
108

>  <Chemical name>
Acetylsalicylic acid

>  <CAS_RN>
50-78-2

>  <TD50_Rat>
NP

$$$$
2247
 OpenBabel09110715422D

 65 69  0  0  0  0  0  0  0  0999 V2000
    2.3176    5.8303    0.0000 F   0  0  0  0  0
   11.2619   -5.8303    0.0000 O   0  0  0  0  0
    6.2619    1.0979    0.0000 N   0  0  0  0  0
    7.7619   -1.5002    0.0000 N   0  0  0  0  0
    4.6783    1.9026    0.0000 N   0  0  0  0  0
    4.6783    0.2931    0.0000 N   0  0  0  0  0
    8.2619   -2.3662    0.0000 C   0  0  0  0  0
    4.9889    2.8531    0.0000 C   0  0  0  0  0
    9.2619   -2.3662    0.0000 C   0  0  0  0  0
   12.2619   -5.8303    0.0000 C   0  0  0  0  0
    6.7619    0.2318    0.0000 C   0  0  0  0  0
    6.7619   -1.5002    0.0000 C   0  0  0  0  0
    8.2619   -0.6342    0.0000 C   0  0  0  0  0
    6.2619   -0.6342    0.0000 C   0  0  0  0  0
    7.7619    0.2318    0.0000 C   0  0  0  0  0
    5.2619    1.0979    0.0000 C   0  0  0  0  0
    2.9854    5.0860    0.0000 C   0  0  0  0  0
   10.7619   -4.9643    0.0000 C   0  0  0  0  0
    3.7321    1.5979    0.0000 C   0  0  0  0  0
    3.7321    0.5979    0.0000 C   0  0  0  0  0
    4.3211    3.5974    0.0000 C   0  0  0  0  0
    9.7619   -3.2323    0.0000 C   0  0  0  0  0
    3.9639    5.2922    0.0000 C   0  0  0  0  0
    2.6747    4.1355    0.0000 C   0  0  0  0  0
   11.2619   -4.0983    0.0000 C   0  0  0  0  0
    9.7619   -4.9643    0.0000 C   0  0  0  0  0
    2.8660    2.0979    0.0000 C   0  0  0  0  0
    2.8660    0.0979    0.0000 C   0  0  0  0  0
    4.6318    4.5479    0.0000 C   0  0  0  0  0
    3.3426    3.3912    0.0000 C   0  0  0  0  0
   10.7619   -3.2323    0.0000 C   0  0  0  0  0
    9.2619   -4.0983    0.0000 C   0  0  0  0  0
    2.0000    1.5979    0.0000 C   0  0  0  0  0
    2.0000    0.5979    0.0000 C   0  0  0  0  0
    6.5719    1.6348    0.0000 H   0  0  0  0  0
    8.3695   -2.9768    0.0000 H   0  0  0  0  0
    7.6793   -2.5783    0.0000 H   0  0  0  0  0
    5.3715    3.3410    0.0000 H   0  0  0  0  0
    5.5359    2.5611    0.0000 H   0  0  0  0  0
    9.1542   -1.7556    0.0000 H   0  0  0  0  0
    9.8445   -2.1542    0.0000 H   0  0  0  0  0
   12.2619   -6.4503    0.0000 H   0  0  0  0  0
   12.8819   -5.8303    0.0000 H   0  0  0  0  0
   12.2619   -5.2103    0.0000 H   0  0  0  0  0
    7.0719    0.7688    0.0000 H   0  0  0  0  0
    8.7368   -0.2357    0.0000 H   0  0  0  0  0
    8.7368   -1.0327    0.0000 H   0  0  0  0  0
    6.8695   -2.1108    0.0000 H   0  0  0  0  0
    6.1793   -1.7123    0.0000 H   0  0  0  0  0
    5.7869   -0.2357    0.0000 H   0  0  0  0  0
    5.7869   -1.0327    0.0000 H   0  0  0  0  0
    8.3445    0.4439    0.0000 H   0  0  0  0  0
    7.6542    0.8424    0.0000 H   0  0  0  0  0
    2.0681    4.0077    0.0000 H   0  0  0  0  0
    4.1565    5.8816    0.0000 H   0  0  0  0  0
   11.8819   -4.0983    0.0000 H   0  0  0  0  0
    9.4519   -5.5012    0.0000 H   0  0  0  0  0
    2.8660    2.7179    0.0000 H   0  0  0  0  0
    2.8660   -0.5221    0.0000 H   0  0  0  0  0
    3.1500    2.8019    0.0000 H   0  0  0  0  0
    5.2384    4.6758    0.0000 H   0  0  0  0  0
    8.6419   -4.0983    0.0000 H   0  0  0  0  0
   11.0719   -2.6953    0.0000 H   0  0  0  0  0
    1.4631    1.9079    0.0000 H   0  0  0  0  0
    1.4631    0.2879    0.0000 H   0  0  0  0  0
  1 17  1  0  0  0
  2 10  1  0  0  0
  2 18  1  0  0  0
  3 11  1  0  0  0
  3 16  1  0  0  0
  3 35  1  0  0  0
  4  7  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  8  1  0  0  0
  5 16  1  0  0  0
  5 19  1  0  0  0
  6 16  2  0  0  0
  6 20  1  0  0  0
  7  9  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8 21  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 22  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 14  1  0  0  0
 11 15  1  0  0  0
 11 45  1  0  0  0
 12 14  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 15  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 17 23  1  0  0  0
 17 24  2  0  0  0
 18 25  2  0  0  0
 18 26  1  0  0  0
 19 20  1  0  0  0
 19 27  2  0  0  0
 20 28  2  0  0  0
 21 29  1  0  0  0
 21 30  2  0  0  0
 22 31  2  0  0  0
 22 32  1  0  0  0
 23 29  2  0  0  0
 23 55  1  0  0  0
 24 30  1  0  0  0
 24 54  1  0  0  0
 25 31  1  0  0  0
 25 56  1  0  0  0
 26 32  2  0  0  0
 26 57  1  0  0  0
 27 33  1  0  0  0
 27 58  1  0  0  0
 28 34  1  0  0  0
 28 59  1  0  0  0
 29 61  1  0  0  0
 30 60  1  0  0  0
 31 63  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 64  1  0  0  0
 34 65  1  0  0  0
M  END
>  <ID>
61

>  <ID_CPDBAS_original>
110

>  <Chemical name>
Astemizole

>  <CAS_RN>
68844-77-9

>  <TD50_Rat>
NP

$$$$
2256
 OpenBabel09110715422D

 28 28  0  0  0  0  0  0  0  0999 V2000
    5.4641    1.8100    0.0000 Cl  0  0  0  0  0
    3.7321   -1.1900    0.0000 N   0  0  0  0  0
    7.1962   -1.1900    0.0000 N   0  0  0  0  0
    4.5981    0.3100    0.0000 N   0  0  0  0  0
    6.3301    0.3100    0.0000 N   0  0  0  0  0
    5.4641   -1.1900    0.0000 N   0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0
    8.0622   -0.6900    0.0000 C   0  0  0  0  0
    2.0000   -1.1900    0.0000 C   0  0  0  0  0
    2.8660    0.3100    0.0000 C   0  0  0  0  0
    8.9282   -1.1900    0.0000 C   0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0
    6.3301   -0.6900    0.0000 C   0  0  0  0  0
    3.7321   -1.8100    0.0000 H   0  0  0  0  0
    7.1962   -1.8100    0.0000 H   0  0  0  0  0
    3.4030   -0.3800    0.0000 H   0  0  0  0  0
    8.4607   -0.2151    0.0000 H   0  0  0  0  0
    7.6636   -0.2151    0.0000 H   0  0  0  0  0
    1.6900   -0.6531    0.0000 H   0  0  0  0  0
    1.4631   -1.5000    0.0000 H   0  0  0  0  0
    2.3100   -1.7269    0.0000 H   0  0  0  0  0
    3.4860    0.3100    0.0000 H   0  0  0  0  0
    2.8660    0.9300    0.0000 H   0  0  0  0  0
    2.2460    0.3100    0.0000 H   0  0  0  0  0
    9.4651   -1.5000    0.0000 H   0  0  0  0  0
    9.2382   -0.6531    0.0000 H   0  0  0  0  0
    8.6182   -1.7269    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  2  7  1  0  0  0
  2 13  1  0  0  0
  2 15  1  0  0  0
  3  8  1  0  0  0
  3 14  1  0  0  0
  3 16  1  0  0  0
  4 12  1  0  0  0
  4 13  2  0  0  0
  5 12  2  0  0  0
  5 14  1  0  0  0
  6 13  1  0  0  0
  6 14  2  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  7 17  1  0  0  0
  8 11  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
M  END
>  <ID>
62

>  <ID_CPDBAS_original>
112

>  <Chemical name>
Atrazine

>  <CAS_RN>
1912-24-9

>  <TD50_Rat>
31.7

$$$$
174174
 OpenBabel09110715422D

 44 46  0  0  0  0  0  0  0  0999 V2000
    6.3301   -1.0155    0.0000 O   0  0  0  0  0
    3.7321   -2.5155    0.0000 O   0  0  0  0  0
    5.4641    0.4845    0.0000 O   0  0  0  0  0
    9.1671    2.2695    0.0000 N   0  0  0  0  0
    4.5981   -1.0155    0.0000 C   0  0  0  0  0
    4.5981   -2.0155    0.0000 C   0  0  0  0  0
    8.6671    3.1355    0.0000 C   0  0  0  0  0
    7.1962   -0.5155    0.0000 C   0  0  0  0  0
    9.9037    1.2868    0.0000 C   0  0  0  0  0
    9.6449    0.3209    0.0000 C   0  0  0  0  0
    7.3007    0.4790    0.0000 C   0  0  0  0  0
    8.1097   -0.9222    0.0000 C   0  0  0  0  0
   11.7356    0.5280    0.0000 C   0  0  0  0  0
   11.4768   -0.4379    0.0000 C   0  0  0  0  0
    5.4641   -0.5155    0.0000 C   0  0  0  0  0
    3.7321   -0.5155    0.0000 C   0  0  0  0  0
    3.7321    0.4845    0.0000 C   0  0  0  0  0
    2.8660   -1.0155    0.0000 C   0  0  0  0  0
    2.8660    0.9845    0.0000 C   0  0  0  0  0
    2.0000   -0.5155    0.0000 C   0  0  0  0  0
    2.0000    0.4845    0.0000 C   0  0  0  0  0
    3.7321   -3.1355    0.0000 H   0  0  0  0  0
    5.1350   -1.3255    0.0000 H   0  0  0  0  0
    5.2087   -1.9078    0.0000 H   0  0  0  0  0
    4.8101   -2.5981    0.0000 H   0  0  0  0  0
    9.2040    3.4455    0.0000 H   0  0  0  0  0
    8.3571    3.6724    0.0000 H   0  0  0  0  0
    8.1301    2.8255    0.0000 H   0  0  0  0  0
    6.6762   -0.1778    0.0000 H   0  0  0  0  0
    9.4378   -0.4518    0.0000 H   0  0  0  0  0
   10.1107    2.0596    0.0000 H   0  0  0  0  0
    8.5704   -1.3371    0.0000 H   0  0  0  0  0
    7.7720   -1.4422    0.0000 H   0  0  0  0  0
    6.6810    0.4601    0.0000 H   0  0  0  0  0
    7.1984    1.0905    0.0000 H   0  0  0  0  0
   12.0681   -0.6243    0.0000 H   0  0  0  0  0
   11.2648   -1.0205    0.0000 H   0  0  0  0  0
   11.9477    1.1106    0.0000 H   0  0  0  0  0
   12.3269    0.3416    0.0000 H   0  0  0  0  0
    4.2690    0.7945    0.0000 H   0  0  0  0  0
    2.8660   -1.6355    0.0000 H   0  0  0  0  0
    1.4631   -0.8255    0.0000 H   0  0  0  0  0
    2.8660    1.6045    0.0000 H   0  0  0  0  0
    1.4631    0.7945    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 15  1  0  0  0
  2  6  1  0  0  0
  2 22  1  0  0  0
  3 15  2  0  0  0
  4  7  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  5 23  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  8 29  1  0  0  0
  9 11  1  0  0  0
  9 13  1  0  0  0
  9 31  1  6  0  0
 10 12  1  0  0  0
 10 14  1  0  0  0
 10 30  1  1  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 17 19  2  0  0  0
 17 40  1  0  0  0
 18 20  1  0  0  0
 18 41  1  0  0  0
 19 21  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 44  1  0  0  0
M  END
>  <ID>
63

>  <ID_CPDBAS_original>
113

>  <Chemical name>
Atropine

>  <CAS_RN>
51-55-8

>  <TD50_Rat>
NP

$$$$
65114
 OpenBabel09110715422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.3031   -2.9412    0.0000 O   0  0  0  0  0
    2.4607   -0.9766    0.0000 O   0  0  0  0  0
    3.1330   -3.0457    0.0000 O   0  0  0  0  0
    5.0298   -1.2857    0.0000 O   0  0  0  0  0
    2.4888    0.3021    0.0000 O   0  0  0  0  0
    4.2208    3.3021    0.0000 N   0  0  0  0  0
    4.2208    0.3021    0.0000 N   0  0  0  0  0
    3.3548    1.8021    0.0000 N   0  0  0  0  0
    5.0868    0.8021    0.0000 N   0  0  0  0  0
    5.3086   -3.0457    0.0000 C   0  0  0  0  0
    4.2208   -0.6979    0.0000 C   0  0  0  0  0
    4.7208   -2.2367    0.0000 C   0  0  0  0  0
    3.4118   -1.2857    0.0000 C   0  0  0  0  0
    3.7208   -2.2367    0.0000 C   0  0  0  0  0
    3.3548    0.8021    0.0000 C   0  0  0  0  0
    4.2208    2.3021    0.0000 C   0  0  0  0  0
    5.0868    1.8021    0.0000 C   0  0  0  0  0
    6.6676   -3.4428    0.0000 H   0  0  0  0  0
    2.0000   -1.3915    0.0000 H   0  0  0  0  0
    3.3852   -3.6121    0.0000 H   0  0  0  0  0
    4.7578    3.6121    0.0000 H   0  0  0  0  0
    3.6839    3.6121    0.0000 H   0  0  0  0  0
    4.7514   -3.3175    0.0000 H   0  0  0  0  0
    5.4795   -3.6417    0.0000 H   0  0  0  0  0
    3.6684   -0.4164    0.0000 H   0  0  0  0  0
    5.3332   -2.1397    0.0000 H   0  0  0  0  0
    2.9734   -1.7241    0.0000 H   0  0  0  0  0
    3.1085   -2.1397    0.0000 H   0  0  0  0  0
    5.6238    2.1121    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  1 18  1  0  0  0
 13  2  1  1  0  0
  2 19  1  0  0  0
 14  3  1  1  0  0
  3 20  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5 15  2  0  0  0
  6 16  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7  9  1  0  0  0
 11  7  1  6  0  0
  7 15  1  0  0  0
  8 15  1  0  0  0
  8 16  2  0  0  0
  9 17  2  0  0  0
 12 10  1  6  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 13  1  0  0  0
 11 25  1  0  0  0
 12 14  1  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 28  1  0  0  0
 16 17  1  0  0  0
 17 29  1  0  0  0
M  END
>  <ID>
64

>  <ID_CPDBAS_original>
117

>  <Chemical name>
6-Azacytidine

>  <CAS_RN>
3131-60-0

>  <TD50_Rat>
NP

$$$$
5284344
 OpenBabel09110715422D

 19 18  0  0  0  0  0  0  0  0999 V2000
    3.4030    0.2500    0.0000 O   0  0  0  0  0
    6.0010    1.7500    0.0000 O   0  0  0  0  0
    5.1350    3.2500    0.0000 O   0  0  0  0  0
    4.2690   -1.2500    0.0000 O   0  5  0  0  0
    3.4030    2.2500    0.0000 N   0  0  0  0  0
    2.5369   -2.2500    0.0000 N   0  3  0  0  0
    2.5369   -3.2500    0.0000 N   0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0
    5.1350    2.2500    0.0000 C   0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0
    2.5369   -1.2500    0.0000 C   0  0  0  0  0
    6.5380    2.0600    0.0000 H   0  0  0  0  0
    2.8660    1.9400    0.0000 H   0  0  0  0  0
    3.4030    2.8700    0.0000 H   0  0  0  0  0
    4.2690    2.3700    0.0000 H   0  0  0  0  0
    4.4810    0.1674    0.0000 H   0  0  0  0  0
    4.8796    0.8577    0.0000 H   0  0  0  0  0
    2.0000   -0.9400    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  1 11  1  0  0  0
  2 10  1  0  0  0
  2 13  1  0  0  0
  3 10  2  0  0  0
  4 11  1  0  0  0
  8  5  1  6  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6  7  3  0  0  0
  6 12  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 11 12  2  0  0  0
 12 19  1  0  0  0
M  END
>  <ID>
65

>  <ID_CPDBAS_original>
118

>  <Chemical name>
Azaserine

>  <CAS_RN>
115-02-6

>  <TD50_Rat>
0.793

$$$$
2265
 OpenBabel09110715422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.4487   -0.0709    0.0000 S   0  0  0  0  0
    5.1723    1.7837    0.0000 O   0  0  0  0  0
    4.0134    3.0709    0.0000 O   0  5  0  0  0
    4.2213    2.0928    0.0000 N   0  3  0  0  0
    2.6691    0.0224    0.0000 N   0  0  0  0  0
    6.2609   -1.2662    0.0000 N   0  0  0  0  0
    2.5000    1.6315    0.0000 N   0  0  0  0  0
    6.2609   -2.8756    0.0000 N   0  0  0  0  0
    3.5827   -1.5709    0.0000 N   0  0  0  0  0
    4.4487   -3.0709    0.0000 N   0  0  0  0  0
    2.4612   -0.9558    0.0000 C   0  0  0  0  0
    3.5827    0.4291    0.0000 C   0  0  0  0  0
    4.4487   -1.0709    0.0000 C   0  0  0  0  0
    3.4781    1.4236    0.0000 C   0  0  0  0  0
    5.3147   -2.5709    0.0000 C   0  0  0  0  0
    5.3147   -1.5709    0.0000 C   0  0  0  0  0
    2.0000    0.7655    0.0000 C   0  0  0  0  0
    6.8446   -2.0709    0.0000 C   0  0  0  0  0
    3.5827   -2.5709    0.0000 C   0  0  0  0  0
    6.4536   -0.6768    0.0000 H   0  0  0  0  0
    1.8548   -0.8269    0.0000 H   0  0  0  0  0
    2.3323   -1.5622    0.0000 H   0  0  0  0  0
    3.0677   -1.0847    0.0000 H   0  0  0  0  0
    1.3834    0.7007    0.0000 H   0  0  0  0  0
    7.4646   -2.0709    0.0000 H   0  0  0  0  0
    3.0457   -2.8809    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  4 14  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  5 17  1  0  0  0
  6 16  1  0  0  0
  6 18  1  0  0  0
  6 20  1  0  0  0
  7 14  1  0  0  0
  7 17  2  0  0  0
  8 15  1  0  0  0
  8 18  2  0  0  0
  9 13  2  0  0  0
  9 19  1  0  0  0
 10 15  1  0  0  0
 10 19  2  0  0  0
 11 21  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
 12 14  2  0  0  0
 13 16  1  0  0  0
 15 16  2  0  0  0
 17 24  1  0  0  0
 18 25  1  0  0  0
 19 26  1  0  0  0
M  END
>  <ID>
66

>  <ID_CPDBAS_original>
119

>  <Chemical name>
Azathioprine

>  <CAS_RN>
446-86-6

>  <TD50_Rat>
NP

$$$$
65948
 OpenBabel09110715422D

 77 81  0  0  0  0  0  0  0  0999 V2000
   12.7510   -1.2936    0.0000 O   0  0  0  0  0
    7.5549   -1.2936    0.0000 O   0  0  0  0  0
   12.7510    1.7064    0.0000 O   0  0  0  0  0
    8.4209    0.2064    0.0000 O   0  0  0  0  0
   11.8850    0.2064    0.0000 O   0  0  0  0  0
   11.8850    3.2064    0.0000 O   0  5  0  0  0
   11.8850    2.2064    0.0000 N   0  3  0  0  0
    8.4209   -2.7936    0.0000 N   0  0  0  0  0
    5.4641   -0.0864    0.0000 N   0  0  0  0  0
   10.1529   -2.7936    0.0000 N   0  0  0  0  0
   13.6171   -0.7936    0.0000 C   0  0  0  0  0
    4.5981    0.4136    0.0000 C   0  0  0  0  0
   14.4831   -1.2936    0.0000 C   0  0  0  0  0
   13.6171    0.2064    0.0000 C   0  0  0  0  0
   11.8850   -2.7936    0.0000 C   0  0  0  0  0
    6.6888   -0.7936    0.0000 C   0  0  0  0  0
   10.1529   -0.7936    0.0000 C   0  0  0  0  0
    5.7229   -1.0524    0.0000 C   0  0  0  0  0
    6.4300    0.1724    0.0000 C   0  0  0  0  0
    8.4209   -0.7936    0.0000 C   0  0  0  0  0
   11.8850   -0.7936    0.0000 C   0  0  0  0  0
    9.2869   -2.2936    0.0000 C   0  0  0  0  0
   11.0190   -2.2936    0.0000 C   0  0  0  0  0
    9.2869   -1.2936    0.0000 C   0  0  0  0  0
   11.0190   -1.2936    0.0000 C   0  0  0  0  0
   11.0190    1.7064    0.0000 C   0  0  0  0  0
    4.5981    1.4136    0.0000 C   0  0  0  0  0
    3.7321   -0.0864    0.0000 C   0  0  0  0  0
   10.1529    0.2064    0.0000 C   0  0  0  0  0
   11.0190    0.7064    0.0000 C   0  0  0  0  0
   10.1529    2.2064    0.0000 C   0  0  0  0  0
    5.4641    1.9136    0.0000 C   0  0  0  0  0
    3.7321    1.9136    0.0000 C   0  0  0  0  0
    2.8660    0.4136    0.0000 C   0  0  0  0  0
    3.7321   -1.0864    0.0000 C   0  0  0  0  0
    9.2869    0.7064    0.0000 C   0  0  0  0  0
    9.2869    1.7064    0.0000 C   0  0  0  0  0
    5.4641    2.9136    0.0000 C   0  0  0  0  0
    3.7321    2.9136    0.0000 C   0  0  0  0  0
    2.0000   -0.0864    0.0000 C   0  0  0  0  0
    2.8660   -1.5864    0.0000 C   0  0  0  0  0
    4.5981    3.4136    0.0000 C   0  0  0  0  0
    2.0000   -1.0864    0.0000 C   0  0  0  0  0
    7.8840   -2.4836    0.0000 H   0  0  0  0  0
    8.4209   -3.4136    0.0000 H   0  0  0  0  0
   10.1529   -3.4136    0.0000 H   0  0  0  0  0
   13.6171   -1.4136    0.0000 H   0  0  0  0  0
    4.5981   -0.2064    0.0000 H   0  0  0  0  0
   14.1731   -1.8305    0.0000 H   0  0  0  0  0
   15.0200   -1.6036    0.0000 H   0  0  0  0  0
   14.7931   -0.7566    0.0000 H   0  0  0  0  0
   14.2371    0.2064    0.0000 H   0  0  0  0  0
   13.6171    0.8264    0.0000 H   0  0  0  0  0
   12.9971    0.2064    0.0000 H   0  0  0  0  0
   11.5750   -3.3305    0.0000 H   0  0  0  0  0
   12.4219   -3.1036    0.0000 H   0  0  0  0  0
   12.1950   -2.2566    0.0000 H   0  0  0  0  0
    6.6079   -1.4082    0.0000 H   0  0  0  0  0
   10.6899   -0.4836    0.0000 H   0  0  0  0  0
    5.1240   -1.2128    0.0000 H   0  0  0  0  0
    5.8834   -1.6512    0.0000 H   0  0  0  0  0
    7.0289    0.3328    0.0000 H   0  0  0  0  0
    6.2696    0.7712    0.0000 H   0  0  0  0  0
   11.5559    0.3964    0.0000 H   0  0  0  0  0
   10.1529    2.8264    0.0000 H   0  0  0  0  0
    4.2690   -1.3964    0.0000 H   0  0  0  0  0
    2.8660    1.0336    0.0000 H   0  0  0  0  0
    3.1951    1.6036    0.0000 H   0  0  0  0  0
    6.0010    1.6036    0.0000 H   0  0  0  0  0
    8.7500    0.3964    0.0000 H   0  0  0  0  0
    8.7500    2.0164    0.0000 H   0  0  0  0  0
    2.8660   -2.2064    0.0000 H   0  0  0  0  0
    1.4631    0.2236    0.0000 H   0  0  0  0  0
    3.1951    3.2236    0.0000 H   0  0  0  0  0
    6.0010    3.2236    0.0000 H   0  0  0  0  0
    4.5981    4.0336    0.0000 H   0  0  0  0  0
    1.4631   -1.3964    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  1 21  1  0  0  0
  2 16  1  0  0  0
  2 20  1  0  0  0
  3  7  2  0  0  0
  4 20  2  0  0  0
  5 21  2  0  0  0
  6  7  1  0  0  0
  7 26  1  0  0  0
  8 22  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 12  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 10 46  1  0  0  0
 11 13  1  0  0  0
 11 14  1  0  0  0
 11 47  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 12 48  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 52  1  0  0  0
 14 53  1  0  0  0
 14 54  1  0  0  0
 15 23  1  0  0  0
 15 55  1  0  0  0
 15 56  1  0  0  0
 15 57  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 16 58  1  0  0  0
 17 24  1  0  0  0
 17 25  1  0  0  0
 17 29  1  0  0  0
 17 59  1  0  0  0
 18 60  1  0  0  0
 18 61  1  0  0  0
 19 62  1  0  0  0
 19 63  1  0  0  0
 20 24  1  0  0  0
 21 25  1  0  0  0
 22 24  2  0  0  0
 23 25  2  0  0  0
 26 30  1  0  0  0
 26 31  2  0  0  0
 27 32  1  0  0  0
 27 33  2  0  0  0
 28 34  1  0  0  0
 28 35  2  0  0  0
 29 30  2  0  0  0
 29 36  1  0  0  0
 30 64  1  0  0  0
 31 37  1  0  0  0
 31 65  1  0  0  0
 32 38  2  0  0  0
 32 69  1  0  0  0
 33 39  1  0  0  0
 33 68  1  0  0  0
 34 40  2  0  0  0
 34 67  1  0  0  0
 35 41  1  0  0  0
 35 66  1  0  0  0
 36 37  2  0  0  0
 36 70  1  0  0  0
 37 71  1  0  0  0
 38 42  1  0  0  0
 38 75  1  0  0  0
 39 42  2  0  0  0
 39 74  1  0  0  0
 40 43  1  0  0  0
 40 73  1  0  0  0
 41 43  2  0  0  0
 41 72  1  0  0  0
 42 76  1  0  0  0
 43 77  1  0  0  0
M  END
>  <ID>
67

>  <ID_CPDBAS_original>
120

>  <Chemical name>
Azelnidipine

>  <CAS_RN>
123524-52-7

>  <TD50_Rat>
NP

$$$$
2268
 OpenBabel09110715422D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.5981   -0.0173    0.0000 S   0  0  0  0  0
    4.2321   -1.3834    0.0000 S   0  0  0  0  0
    3.7321   -0.5173    0.0000 P   0  0  0  0  0
    3.2321    0.3487    0.0000 O   0  0  0  0  0
    2.8660   -1.0173    0.0000 O   0  0  0  0  0
    7.1962   -1.5173    0.0000 O   0  0  0  0  0
    6.3301   -0.0173    0.0000 N   0  0  0  0  0
    6.3301    0.9827    0.0000 N   0  0  0  0  0
    7.1962    1.4827    0.0000 N   0  0  0  0  0
    5.4641   -0.5173    0.0000 C   0  0  0  0  0
    3.7321    1.2147    0.0000 C   0  0  0  0  0
    2.0000   -0.5173    0.0000 C   0  0  0  0  0
    7.1962   -0.5173    0.0000 C   0  0  0  0  0
    8.0622    0.9827    0.0000 C   0  0  0  0  0
    8.0622   -0.0173    0.0000 C   0  0  0  0  0
    8.9561    1.5173    0.0000 C   0  0  0  0  0
    8.9561   -0.5520    0.0000 C   0  0  0  0  0
    9.8622    1.0035    0.0000 C   0  0  0  0  0
    9.8622   -0.0381    0.0000 C   0  0  0  0  0
    5.8626   -0.9923    0.0000 H   0  0  0  0  0
    5.0656   -0.9923    0.0000 H   0  0  0  0  0
    1.6900   -1.0543    0.0000 H   0  0  0  0  0
    4.2690    0.9047    0.0000 H   0  0  0  0  0
    4.0421    1.7517    0.0000 H   0  0  0  0  0
    3.1951    1.5247    0.0000 H   0  0  0  0  0
    1.4631   -0.2073    0.0000 H   0  0  0  0  0
    2.3100    0.0196    0.0000 H   0  0  0  0  0
    8.9490    2.1373    0.0000 H   0  0  0  0  0
    8.9490   -1.1720    0.0000 H   0  0  0  0  0
   10.3979    1.3156    0.0000 H   0  0  0  0  0
   10.3979   -0.3502    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  4 11  1  0  0  0
  5 12  1  0  0  0
  6 13  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 13  1  0  0  0
  8  9  2  0  0  0
  9 14  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 12 22  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 13 15  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 15 17  2  0  0  0
 16 18  1  0  0  0
 16 28  1  0  0  0
 17 19  1  0  0  0
 17 29  1  0  0  0
 18 19  2  0  0  0
 18 30  1  0  0  0
 19 31  1  0  0  0
M  END
>  <ID>
68

>  <ID_CPDBAS_original>
122

>  <Chemical name>
Azinphosmethyl

>  <CAS_RN>
86-50-0

>  <TD50_Rat>
NP

$$$$
2272
 OpenBabel09110715422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.2500    0.0000 N   0  0  0  0  0
    2.8660   -0.2500    0.0000 N   0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0
    3.7321   -2.7500    0.0000 C   0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0
    3.7321    3.2500    0.0000 C   0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0
    4.2690   -1.4400    0.0000 H   0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0
    2.3291    1.4400    0.0000 H   0  0  0  0  0
    5.1350    1.4400    0.0000 H   0  0  0  0  0
    4.2690   -3.0600    0.0000 H   0  0  0  0  0
    1.4631   -3.0600    0.0000 H   0  0  0  0  0
    2.3291    3.0600    0.0000 H   0  0  0  0  0
    5.1350    3.0600    0.0000 H   0  0  0  0  0
    2.8660   -3.8700    0.0000 H   0  0  0  0  0
    3.7321    3.8700    0.0000 H   0  0  0  0  0
  1  2  2  0  0  0
  1  4  1  0  0  0
  2  3  1  0  0  0
  3  5  2  0  0  0
  3  6  1  0  0  0
  4  7  2  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  5 15  1  0  0  0
  6 10  2  0  0  0
  6 16  1  0  0  0
  7 11  1  0  0  0
  7 17  1  0  0  0
  8 12  2  0  0  0
  8 18  1  0  0  0
  9 14  2  0  0  0
  9 19  1  0  0  0
 10 14  1  0  0  0
 10 20  1  0  0  0
 11 13  2  0  0  0
 11 21  1  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 13 24  1  0  0  0
 14 23  1  0  0  0
M  END
>  <ID>
69

>  <ID_CPDBAS_original>
123

>  <Chemical name>
Azobenzene

>  <CAS_RN>
103-33-3

>  <TD50_Rat>
24.1

$$$$
33184
 OpenBabel09110715422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.7500    0.0000 O   0  5  0  0  0
    2.8660    0.2500    0.0000 N   0  3  0  0  0
    3.7321    0.7500    0.0000 N   0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0
    4.2881   -0.2869    0.0000 H   0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0
    4.9081    0.7869    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
M  END
>  <ID>
70

>  <ID_CPDBAS_original>
124

>  <Chemical name>
Azoxymethane

>  <CAS_RN>
25843-45-2

>  <TD50_Rat>
0.0466

$$$$
123376
 OpenBabel09110715422D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.5981   -0.7500    0.0000 O   0  5  0  0  0
    4.5981    0.2500    0.0000 N   0  3  0  0  0
    5.4641    0.7500    0.0000 N   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0
    3.3335    1.2249    0.0000 H   0  0  0  0  0
    4.1306    1.2249    0.0000 H   0  0  0  0  0
    5.9316   -0.2249    0.0000 H   0  0  0  0  0
    6.7287   -0.2249    0.0000 H   0  0  0  0  0
    3.2646   -0.2249    0.0000 H   0  0  0  0  0
    2.4675   -0.2249    0.0000 H   0  0  0  0  0
    6.7976    1.2249    0.0000 H   0  0  0  0  0
    7.5947    1.2249    0.0000 H   0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0
    8.3722    0.7869    0.0000 H   0  0  0  0  0
    8.5991   -0.0600    0.0000 H   0  0  0  0  0
    7.7522   -0.2869    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  5  7  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  6  8  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  7  9  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
M  END
>  <ID>
71

>  <ID_CPDBAS_original>
125

>  <Chemical name>
1-Azoxypropane

>  <CAS_RN>
17697-55-1

>  <TD50_Rat>
0.000241

$$$$
141980
 OpenBabel09110715422D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.5981   -1.2500    0.0000 O   0  5  0  0  0
    4.5981   -0.2500    0.0000 N   0  3  0  0  0
    3.7321    0.2500    0.0000 N   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    5.4641   -0.3700    0.0000 H   0  0  0  0  0
    2.8660    0.3700    0.0000 H   0  0  0  0  0
    4.8441    1.2500    0.0000 H   0  0  0  0  0
    5.4641    1.8700    0.0000 H   0  0  0  0  0
    6.0841    1.2500    0.0000 H   0  0  0  0  0
    6.6401    0.2869    0.0000 H   0  0  0  0  0
    6.8671   -0.5600    0.0000 H   0  0  0  0  0
    6.0201   -0.7869    0.0000 H   0  0  0  0  0
    3.4860   -1.2500    0.0000 H   0  0  0  0  0
    2.8660   -1.8700    0.0000 H   0  0  0  0  0
    2.2460   -1.2500    0.0000 H   0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4 10  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  5 11  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
M  END
>  <ID>
72

>  <ID_CPDBAS_original>
126

>  <Chemical name>
2-Azoxypropane

>  <CAS_RN>
17967-53-9

>  <TD50_Rat>
0.00268

$$$$
35370
 OpenBabel09110715422D

 32 33  0  0  0  0  0  0  0  0999 V2000
    7.1591   -2.8709    0.0000 O   0  0  0  0  0
    5.8858   -1.2153    0.0000 O   0  0  0  0  0
    3.3448    0.3725    0.0000 O   0  0  0  0  0
    5.0768    3.3725    0.0000 O   0  0  0  0  0
    5.0768    0.3725    0.0000 N   0  0  0  0  0
    4.2108    1.8725    0.0000 N   0  0  0  0  0
    2.9945   -2.8709    0.0000 N   0  3  0  0  0
    3.9890   -2.9754    0.0000 N   0  0  0  0  0
    2.0000   -2.7663    0.0000 N   0  5  0  0  0
    6.1646   -2.9754    0.0000 C   0  0  0  0  0
    6.8089    2.3725    0.0000 C   0  0  0  0  0
    5.0768   -0.6275    0.0000 C   0  0  0  0  0
    5.5768   -2.1664    0.0000 C   0  0  0  0  0
    4.5768   -2.1664    0.0000 C   0  0  0  0  0
    4.2678   -1.2153    0.0000 C   0  0  0  0  0
    4.2108    0.8725    0.0000 C   0  0  0  0  0
    5.0768    2.3725    0.0000 C   0  0  0  0  0
    5.9429    1.8725    0.0000 C   0  0  0  0  0
    5.9429    0.8725    0.0000 C   0  0  0  0  0
    7.5236   -3.3725    0.0000 H   0  0  0  0  0
    3.6739    2.1825    0.0000 H   0  0  0  0  0
    5.6074   -3.2472    0.0000 H   0  0  0  0  0
    6.3355   -3.5714    0.0000 H   0  0  0  0  0
    7.3458    2.6825    0.0000 H   0  0  0  0  0
    6.4989    2.9094    0.0000 H   0  0  0  0  0
    7.1189    1.8355    0.0000 H   0  0  0  0  0
    4.5244   -0.3461    0.0000 H   0  0  0  0  0
    6.1892   -2.0694    0.0000 H   0  0  0  0  0
    3.9645   -2.0694    0.0000 H   0  0  0  0  0
    3.9578   -0.6784    0.0000 H   0  0  0  0  0
    3.7014   -1.4675    0.0000 H   0  0  0  0  0
    6.4798    0.5625    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  1 20  1  0  0  0
  2 12  1  0  0  0
  2 13  1  0  0  0
  3 16  2  0  0  0
  4 17  2  0  0  0
 12  5  1  6  0  0
  5 16  1  0  0  0
  5 19  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  6 21  1  0  0  0
  7  8  2  0  0  0
  7  9  2  0  0  0
 14  8  1  1  0  0
 13 10  1  6  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 11 18  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 12 15  1  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 32  1  0  0  0
M  END
>  <ID>
73

>  <ID_CPDBAS_original>
127

>  <Chemical name>
3'-Azido-3'-deoxythymidine (AIDS)

>  <CAS_RN>
30516-87-1

>  <TD50_Rat>
11600

$$$$
6211
 OpenBabel09110715422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.1900    0.0000 O   0  0  0  0  0
    3.7321    1.8100    0.0000 O   0  0  0  0  0
    5.4641   -1.1900    0.0000 O   0  0  0  0  0
    2.8660    0.3100    0.0000 N   0  0  0  0  0
    3.7321   -1.1900    0.0000 N   0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0
    3.7321    0.8100    0.0000 C   0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0
    2.3291    0.6200    0.0000 H   0  0  0  0  0
    3.7321   -1.8100    0.0000 H   0  0  0  0  0
    5.2087    0.2023    0.0000 H   0  0  0  0  0
    4.8101    0.8926    0.0000 H   0  0  0  0  0
  1  7  2  0  0  0
  2  8  2  0  0  0
  3  9  2  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  4 10  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 11  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
M  END
>  <ID>
74

>  <ID_CPDBAS_original>
129

>  <Chemical name>
Barbituric acid

>  <CAS_RN>
67-52-7

>  <TD50_Rat>
NP

$$$$
55784
 OpenBabel09110715422D

 38 40  0  0  0  0  0  0  0  0999 V2000
    6.3301   -2.1550    0.0000 O   0  0  0  0  0
    5.4641    3.3450    0.0000 N   0  0  0  0  0
    6.3301    1.8450    0.0000 N   0  0  0  0  0
    4.5981    1.8450    0.0000 N   0  0  0  0  0
    7.2763    2.1497    0.0000 N   0  0  0  0  0
    7.2763    0.5403    0.0000 N   0  0  0  0  0
    6.3301   -1.1550    0.0000 C   0  0  0  0  0
    7.1962   -2.6550    0.0000 C   0  0  0  0  0
    5.4641   -0.6550    0.0000 C   0  0  0  0  0
    7.1962   -3.6550    0.0000 C   0  0  0  0  0
    5.4641    2.3450    0.0000 C   0  0  0  0  0
    6.3301    0.8450    0.0000 C   0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0
    3.7321    0.3450    0.0000 C   0  0  0  0  0
    7.8600    1.3450    0.0000 C   0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0
    3.7321   -0.6550    0.0000 C   0  0  0  0  0
    2.0000    0.3450    0.0000 C   0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0
    2.0000   -0.6550    0.0000 C   0  0  0  0  0
    6.0010    3.6550    0.0000 H   0  0  0  0  0
    4.9272    3.6550    0.0000 H   0  0  0  0  0
    6.9407   -1.2627    0.0000 H   0  0  0  0  0
    6.5422   -0.5724    0.0000 H   0  0  0  0  0
    7.8067   -2.7627    0.0000 H   0  0  0  0  0
    7.4082   -2.0724    0.0000 H   0  0  0  0  0
    4.8535   -0.5473    0.0000 H   0  0  0  0  0
    5.2520   -1.2376    0.0000 H   0  0  0  0  0
    7.8162   -3.6550    0.0000 H   0  0  0  0  0
    7.1962   -4.2750    0.0000 H   0  0  0  0  0
    6.5762   -3.6550    0.0000 H   0  0  0  0  0
    8.4800    1.3450    0.0000 H   0  0  0  0  0
    4.2690   -0.9650    0.0000 H   0  0  0  0  0
    2.8660    1.4650    0.0000 H   0  0  0  0  0
    2.8660   -1.7750    0.0000 H   0  0  0  0  0
    1.4631    0.6550    0.0000 H   0  0  0  0  0
    1.4631   -0.9650    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  2 11  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  5  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4 11  2  0  0  0
  4 13  1  0  0  0
  5 16  2  0  0  0
  6 12  2  0  0  0
  6 16  1  0  0  0
  7  9  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8 10  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 14  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 12 14  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 17  1  0  0  0
 15 18  2  0  0  0
 16 33  1  0  0  0
 17 19  2  0  0  0
 17 35  1  0  0  0
 18 20  1  0  0  0
 18 34  1  0  0  0
 19 21  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 20 36  1  0  0  0
 21 38  1  0  0  0
M  END
>  <ID>
75

>  <ID_CPDBAS_original>
132

>  <Chemical name>
Bemitradine

>  <CAS_RN>
88133-11-3

>  <TD50_Rat>
548

$$$$
5487098
 OpenBabel09110715422D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.5981    3.5950    0.0000 O   0  0  0  0  0
    8.9282   -3.9050    0.0000 O   0  0  0  0  0
    2.8660    3.5950    0.0000 O   0  0  0  0  0
    9.7942   -2.4050    0.0000 O   0  0  0  0  0
    2.0000    2.0950    0.0000 O   0  0  0  0  0
    5.4641   -0.9050    0.0000 N   0  0  0  0  0
    5.4641    0.0950    0.0000 N   0  0  0  0  0
    3.7321    3.0950    0.0000 C   0  0  0  0  0
    8.9282   -2.9050    0.0000 C   0  0  0  0  0
    2.8660    1.5950    0.0000 C   0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0
    3.7321    2.0950    0.0000 C   0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0
    3.7321    0.0950    0.0000 C   0  0  0  0  0
    6.3301   -1.4050    0.0000 C   0  0  0  0  0
    8.0622   -2.4050    0.0000 C   0  0  0  0  0
    6.3301   -2.4050    0.0000 C   0  0  0  0  0
    7.1962   -0.9050    0.0000 C   0  0  0  0  0
    7.1962   -2.9050    0.0000 C   0  0  0  0  0
    8.0622   -1.4050    0.0000 C   0  0  0  0  0
    4.5981    4.2150    0.0000 H   0  0  0  0  0
    9.4651   -4.2150    0.0000 H   0  0  0  0  0
    4.9272   -1.2150    0.0000 H   0  0  0  0  0
    5.1350    1.9050    0.0000 H   0  0  0  0  0
    2.3291    0.2850    0.0000 H   0  0  0  0  0
    3.7321   -0.5250    0.0000 H   0  0  0  0  0
    7.1962   -0.2850    0.0000 H   0  0  0  0  0
    5.7932   -2.7150    0.0000 H   0  0  0  0  0
    8.5991   -1.0950    0.0000 H   0  0  0  0  0
    7.1962   -3.5250    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 22  1  0  0  0
  2  9  1  0  0  0
  2 23  1  0  0  0
  3  8  2  0  0  0
  4  9  2  0  0  0
  5 10  2  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 24  1  0  0  0
  7 11  2  0  0  0
  8 12  1  0  0  0
  9 17  1  0  0  0
 10 12  1  0  0  0
 10 14  1  0  0  0
 11 13  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 13 25  1  0  0  0
 14 15  2  0  0  0
 14 26  1  0  0  0
 15 27  1  0  0  0
 16 18  2  0  0  0
 16 19  1  0  0  0
 17 20  2  0  0  0
 17 21  1  0  0  0
 18 20  1  0  0  0
 18 29  1  0  0  0
 19 21  2  0  0  0
 19 28  1  0  0  0
 20 31  1  0  0  0
 21 30  1  0  0  0
M  END
>  <ID>
76

>  <ID_CPDBAS_original>
133

>  <Chemical name>
Benzalazine

>  <CAS_RN>
64896-26-0

>  <TD50_Rat>
NP

$$$$
240
 OpenBabel09110715422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.7500    0.0000 O   0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0
    3.4030    1.5600    0.0000 H   0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
  4 10  1  0  0  0
  5  7  2  0  0  0
  5 11  1  0  0  0
  6  8  2  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8 14  1  0  0  0
M  END
>  <ID>
77

>  <ID_CPDBAS_original>
134

>  <Chemical name>
Benzaldehyde

>  <CAS_RN>
100-52-7

>  <TD50_Rat>
NP

$$$$
241
 OpenBabel09110715422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.0000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0
    4.2690   -0.8100    0.0000 H   0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0
  1  2  2  0  0  0
  1  3  1  0  0  0
  1  7  1  0  0  0
  2  4  1  0  0  0
  2  8  1  0  0  0
  3  5  2  0  0  0
  3  9  1  0  0  0
  4  6  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6 12  1  0  0  0
M  END
>  <ID>
78

>  <ID_CPDBAS_original>
135

>  <Chemical name>
Benzene

>  <CAS_RN>
71-43-2

>  <TD50_Rat>
169

$$$$
7111
 OpenBabel09110715422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.8660    3.5000    0.0000 N   0  0  0  0  0
    2.8660   -3.5000    0.0000 N   0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  0  0  0
    3.7321    2.0000    0.0000 C   0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0
    2.3291   -3.8100    0.0000 H   0  0  0  0  0
    3.4030   -3.8100    0.0000 H   0  0  0  0  0
    3.4030    3.8100    0.0000 H   0  0  0  0  0
    2.3291    3.8100    0.0000 H   0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0
    4.2690    2.3100    0.0000 H   0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0
    4.2690   -0.6900    0.0000 H   0  0  0  0  0
    4.2690    0.6900    0.0000 H   0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  4  1  0  0  0
  2 15  1  0  0  0
  2 16  1  0  0  0
  3  9  1  0  0  0
  3 10  2  0  0  0
  4  7  1  0  0  0
  4  8  2  0  0  0
  5  6  1  0  0  0
  5 13  2  0  0  0
  5 14  1  0  0  0
  6 11  2  0  0  0
  6 12  1  0  0  0
  7 14  2  0  0  0
  7 19  1  0  0  0
  8 13  1  0  0  0
  8 20  1  0  0  0
  9 12  2  0  0  0
  9 21  1  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 11 26  1  0  0  0
 12 25  1  0  0  0
 13 24  1  0  0  0
 14 23  1  0  0  0
M  END
>  <ID>
79

>  <ID_CPDBAS_original>
137

>  <Chemical name>
Benzidine

>  <CAS_RN>
92-87-5

>  <TD50_Rat>
1.73

$$$$
2336
 OpenBabel09110715422D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.7841   -0.1863    0.0000 C   0  0  0  0  0
    3.8001   -1.2278    0.0000 C   0  0  0  0  0
    2.9180    0.3137    0.0000 C   0  0  0  0  0
    2.9180    1.3137    0.0000 C   0  0  0  0  0
    4.6501    0.3137    0.0000 C   0  0  0  0  0
    3.7841    1.8137    0.0000 C   0  0  0  0  0
    2.9021   -1.7555    0.0000 C   0  0  0  0  0
    4.6660   -1.7555    0.0000 C   0  0  0  0  0
    4.6501    1.3137    0.0000 C   0  0  0  0  0
    2.0080   -0.1931    0.0000 C   0  0  0  0  0
    5.5601   -0.1931    0.0000 C   0  0  0  0  0
    2.0000   -1.2347    0.0000 C   0  0  0  0  0
    5.5681   -1.2347    0.0000 C   0  0  0  0  0
    2.8937   -2.8405    0.0000 C   0  0  0  0  0
    4.7688   -2.8333    0.0000 C   0  0  0  0  0
    2.0080    1.8206    0.0000 C   0  0  0  0  0
    3.8001    2.8552    0.0000 C   0  0  0  0  0
    3.8333   -3.3830    0.0000 C   0  0  0  0  0
    2.0000    2.8622    0.0000 C   0  0  0  0  0
    2.9021    3.3830    0.0000 C   0  0  0  0  0
    5.1870    1.6237    0.0000 H   0  0  0  0  0
    1.4747    0.1231    0.0000 H   0  0  0  0  0
    6.0934    0.1231    0.0000 H   0  0  0  0  0
    1.4619   -1.5426    0.0000 H   0  0  0  0  0
    6.1062   -1.5426    0.0000 H   0  0  0  0  0
    2.3556   -3.1484    0.0000 H   0  0  0  0  0
    5.3209   -3.1153    0.0000 H   0  0  0  0  0
    1.4747    1.5044    0.0000 H   0  0  0  0  0
    4.3406    3.1590    0.0000 H   0  0  0  0  0
    3.8357   -4.0030    0.0000 H   0  0  0  0  0
    1.4619    3.1701    0.0000 H   0  0  0  0  0
    2.9045    4.0030    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1  5  1  0  0  0
  2  7  1  0  0  0
  2  8  2  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  6  1  0  0  0
  4 16  2  0  0  0
  5  9  2  0  0  0
  5 11  1  0  0  0
  6  9  1  0  0  0
  6 17  2  0  0  0
  7 12  1  0  0  0
  7 14  2  0  0  0
  8 13  1  0  0  0
  8 15  1  0  0  0
  9 21  1  0  0  0
 10 12  2  0  0  0
 10 22  1  0  0  0
 11 13  2  0  0  0
 11 23  1  0  0  0
 12 24  1  0  0  0
 13 25  1  0  0  0
 14 18  1  0  0  0
 14 26  1  0  0  0
 15 18  2  0  0  0
 15 27  1  0  0  0
 16 19  1  0  0  0
 16 28  1  0  0  0
 17 20  1  0  0  0
 17 29  1  0  0  0
 18 30  1  0  0  0
 19 20  2  0  0  0
 19 31  1  0  0  0
 20 32  1  0  0  0
M  END
>  <ID>
80

>  <ID_CPDBAS_original>
139

>  <Chemical name>
Benzo(a)pyrene

>  <CAS_RN>
50-32-8

>  <TD50_Rat>
0.956

$$$$
9223
 OpenBabel09110715422D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.6783    0.8047    0.0000 O   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    5.2619    0.0000    0.0000 C   0  0  0  0  0
    4.6783   -0.8047    0.0000 C   0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0
    5.8819   -0.0000    0.0000 H   0  0  0  0  0
    4.8709   -1.3941    0.0000 H   0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  2  3  1  0  0  0
  2  6  2  0  0  0
  3  5  1  0  0  0
  3  7  2  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5 11  1  0  0  0
  6  8  1  0  0  0
  6 12  1  0  0  0
  7  9  1  0  0  0
  7 13  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 15  1  0  0  0
M  END
>  <ID>
81

>  <ID_CPDBAS_original>
141

>  <Chemical name>
Benzofuran

>  <CAS_RN>
271-89-6

>  <TD50_Rat>
424

$$$$
7064
 OpenBabel09110715422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.1962   -0.9050    0.0000 N   0  0  0  0  0
    5.4641    2.0950    0.0000 N   0  0  0  0  0
    6.3301    0.5950    0.0000 N   0  0  0  0  0
    5.4641   -0.9050    0.0000 N   0  0  0  0  0
    4.5981    0.5950    0.0000 N   0  0  0  0  0
    6.3301   -0.4050    0.0000 C   0  0  0  0  0
    5.4641    1.0950    0.0000 C   0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0
    3.7321   -0.9050    0.0000 C   0  0  0  0  0
    3.7321   -1.9050    0.0000 C   0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0
    7.7331   -0.5950    0.0000 H   0  0  0  0  0
    7.1962   -1.5250    0.0000 H   0  0  0  0  0
    6.0010    2.4050    0.0000 H   0  0  0  0  0
    4.9272    2.4050    0.0000 H   0  0  0  0  0
    4.2690   -2.2150    0.0000 H   0  0  0  0  0
    2.8660    0.2150    0.0000 H   0  0  0  0  0
    2.8660   -3.0250    0.0000 H   0  0  0  0  0
    1.4631   -0.5950    0.0000 H   0  0  0  0  0
    1.4631   -2.2150    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  7  1  0  0  0
  2 17  1  0  0  0
  2 18  1  0  0  0
  3  6  2  0  0  0
  3  7  1  0  0  0
  4  6  1  0  0  0
  4  8  2  0  0  0
  5  7  2  0  0  0
  5  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 12  1  0  0  0
 10 19  1  0  0  0
 11 13  2  0  0  0
 11 20  1  0  0  0
 12 14  2  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 23  1  0  0  0
M  END
>  <ID>
82

>  <ID_CPDBAS_original>
142

>  <Chemical name>
1,3,5-Triazine-2,4-diamine, 6-phenyl-

>  <CAS_RN>
91-76-9

>  <TD50_Rat>
NP

$$$$
243
 OpenBabel09110715422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.7321    1.4400    0.0000 O   0  0  0  0  0
    2.0000    1.4400    0.0000 O   0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0
    3.7321   -0.5600    0.0000 C   0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0
    3.7321   -1.5600    0.0000 C   0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0
    3.7321    2.0600    0.0000 H   0  0  0  0  0
    4.2690   -0.2500    0.0000 H   0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0
    1.4631   -1.8700    0.0000 H   0  0  0  0  0
    2.8660   -2.6800    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  5  7  1  0  0  0
  5 11  1  0  0  0
  6  8  2  0  0  0
  6 12  1  0  0  0
  7  9  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  9 15  1  0  0  0
M  END
>  <ID>
83

>  <ID_CPDBAS_original>
143

>  <Chemical name>
Benzoic acid

>  <CAS_RN>
65-85-0

>  <TD50_Rat>
NP

$$$$
8400
 OpenBabel09110715422D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 O   0  0  0  0  0
    5.1350   -0.2500    0.0000 O   0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0
    2.5369   -1.7500    0.0000 C   0  0  0  0  0
    3.4030    1.7500    0.0000 C   0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0
    4.2690   -2.7500    0.0000 C   0  0  0  0  0
    2.5369   -2.7500    0.0000 C   0  0  0  0  0
    3.4030    2.7500    0.0000 C   0  0  0  0  0
    5.1350    2.7500    0.0000 C   0  0  0  0  0
    3.4030   -3.2500    0.0000 C   0  0  0  0  0
    4.2690    3.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0
    3.4030    0.3700    0.0000 H   0  0  0  0  0
    4.8059   -1.4400    0.0000 H   0  0  0  0  0
    2.0000   -1.4400    0.0000 H   0  0  0  0  0
    2.8660    1.4400    0.0000 H   0  0  0  0  0
    5.6719    1.4400    0.0000 H   0  0  0  0  0
    4.8059   -3.0600    0.0000 H   0  0  0  0  0
    2.0000   -3.0600    0.0000 H   0  0  0  0  0
    2.8660    3.0600    0.0000 H   0  0  0  0  0
    5.6719    3.0600    0.0000 H   0  0  0  0  0
    3.4030   -3.8700    0.0000 H   0  0  0  0  0
    4.2690    3.8700    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1 17  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 18  1  0  0  0
  4  6  1  0  0  0
  5  7  2  0  0  0
  5  8  1  0  0  0
  6  9  2  0  0  0
  6 10  1  0  0  0
  7 11  1  0  0  0
  7 19  1  0  0  0
  8 12  2  0  0  0
  8 20  1  0  0  0
  9 13  1  0  0  0
  9 21  1  0  0  0
 10 14  2  0  0  0
 10 22  1  0  0  0
 11 15  2  0  0  0
 11 23  1  0  0  0
 12 15  1  0  0  0
 12 24  1  0  0  0
 13 16  2  0  0  0
 13 25  1  0  0  0
 14 16  1  0  0  0
 14 26  1  0  0  0
 15 27  1  0  0  0
 16 28  1  0  0  0
M  END
>  <ID>
84

>  <ID_CPDBAS_original>
144

>  <Chemical name>
Benzoin

>  <CAS_RN>
119-53-9

>  <TD50_Rat>
NP

$$$$
7220
 OpenBabel09110715422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.2619    0.0000    0.0000 N   0  0  0  0  0
    4.6783   -0.8047    0.0000 N   0  0  0  0  0
    4.6783    0.8047    0.0000 N   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    5.8819    0.0000    0.0000 H   0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 10  1  0  0  0
  2  4  2  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5  7  1  0  0  0
  6  8  2  0  0  0
  6 11  1  0  0  0
  7  9  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 14  1  0  0  0
M  END
>  <ID>
85

>  <ID_CPDBAS_original>
147

>  <Chemical name>
1,2,3-Benzotriazole

>  <CAS_RN>
95-14-7

>  <TD50_Rat>
NP

$$$$
8785
 OpenBabel09110715422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.7321    1.0000    0.0000 O   0  0  0  0  0
    2.8660    2.5000    0.0000 O   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0
    3.7321    2.0000    0.0000 C   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0
    2.2554    0.3923    0.0000 H   0  0  0  0  0
    2.6540    1.0826    0.0000 H   0  0  0  0  0
    4.2881    3.0369    0.0000 H   0  0  0  0  0
    5.1350    2.8100    0.0000 H   0  0  0  0  0
    4.9081    1.9631    0.0000 H   0  0  0  0  0
    4.2690   -0.6900    0.0000 H   0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0
    2.8660   -3.1200    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  2  5  2  0  0  0
  3  6  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 10  1  0  0  0
  7 17  1  0  0  0
  8  9  2  0  0  0
  8 18  1  0  0  0
  9 11  1  0  0  0
  9 20  1  0  0  0
 10 11  2  0  0  0
 10 19  1  0  0  0
 11 21  1  0  0  0
M  END
>  <ID>
86

>  <ID_CPDBAS_original>
151

>  <Chemical name>
Benzyl acetate

>  <CAS_RN>
140-11-4

>  <TD50_Rat>
NP

$$$$
244
 OpenBabel09110715422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.7321    1.4400    0.0000 O   0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0
    3.7321   -0.5600    0.0000 C   0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0
    3.7321   -1.5600    0.0000 C   0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0
    3.7321    2.0600    0.0000 H   0  0  0  0  0
    2.6540    1.5226    0.0000 H   0  0  0  0  0
    2.2554    0.8323    0.0000 H   0  0  0  0  0
    4.2690   -0.2500    0.0000 H   0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0
    1.4631   -1.8700    0.0000 H   0  0  0  0  0
    2.8660   -2.6800    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
  4 12  1  0  0  0
  5  7  2  0  0  0
  5 13  1  0  0  0
  6  8  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
M  END
>  <ID>
87

>  <ID_CPDBAS_original>
152

>  <Chemical name>
Benzyl alcohol

>  <CAS_RN>
100-51-6

>  <TD50_Rat>
NP

$$$$
7503
 OpenBabel09110715422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.7321    1.7500    0.0000 Cl  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0
    2.6540    1.8326    0.0000 H   0  0  0  0  0
    2.2554    1.1423    0.0000 H   0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
  4 11  1  0  0  0
  5  7  2  0  0  0
  5 12  1  0  0  0
  6  8  2  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  8 15  1  0  0  0
M  END
>  <ID>
88

>  <ID_CPDBAS_original>
153

>  <Chemical name>
Benzyl chloride

>  <CAS_RN>
100-44-7

>  <TD50_Rat>
NP

$$$$
8425
 OpenBabel09110715422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0010   -2.5000    0.0000 Cl  0  0  0  0  0
    2.5369   -0.5000    0.0000 O   0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0
    4.0569    1.0826    0.0000 H   0  0  0  0  0
    3.6584    0.3923    0.0000 H   0  0  0  0  0
    5.6719   -0.6900    0.0000 H   0  0  0  0  0
    4.2690   -3.1200    0.0000 H   0  0  0  0  0
    2.8660   -2.3100    0.0000 H   0  0  0  0  0
    4.5981    2.3100    0.0000 H   0  0  0  0  0
    6.0010   -0.1200    0.0000 H   0  0  0  0  0
    6.0010    3.1200    0.0000 H   0  0  0  0  0
    7.4040    0.6900    0.0000 H   0  0  0  0  0
    7.4040    2.3100    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  5  1  0  0  0
  2 16  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  8  2  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  8  1  0  0  0
  7 11  2  0  0  0
  7 12  1  0  0  0
  8 19  1  0  0  0
  9 10  2  0  0  0
  9 20  1  0  0  0
 10 21  1  0  0  0
 11 13  1  0  0  0
 11 22  1  0  0  0
 12 14  2  0  0  0
 12 23  1  0  0  0
 13 15  2  0  0  0
 13 24  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 26  1  0  0  0
M  END
>  <ID>
89

>  <ID_CPDBAS_original>
154

>  <Chemical name>
o-Benzyl-p-chlorophenol

>  <CAS_RN>
120-32-1

>  <TD50_Rat>
NP

$$$$
2346
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.7321    2.7500    0.0000 S   0  0  0  0  0
    3.7321    0.7500    0.0000 N   0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0
    3.7321   -2.2500    0.0000 C   0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0
    3.7321    1.7500    0.0000 C   0  0  0  0  0
    2.6540    0.8326    0.0000 H   0  0  0  0  0
    2.2554    0.1423    0.0000 H   0  0  0  0  0
    4.2690   -0.9400    0.0000 H   0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0
    4.2690   -2.5600    0.0000 H   0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0
    2.8660   -3.3700    0.0000 H   0  0  0  0  0
  1 10  2  0  0  0
  2  4  1  0  0  0
  2 10  2  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  3  6  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  7  1  0  0  0
  5 13  1  0  0  0
  6  8  2  0  0  0
  6 14  1  0  0  0
  7  9  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
M  END
>  <ID>
90

>  <ID_CPDBAS_original>
155

>  <Chemical name>
Benzyl isothiocyanate

>  <CAS_RN>
622-78-6

>  <TD50_Rat>
NP

$$$$
18170
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.7500    0.0000 S   0  0  0  0  0
    3.7321    2.7500    0.0000 N   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0
    3.7321   -2.2500    0.0000 C   0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0
    3.7321    1.7500    0.0000 C   0  0  0  0  0
    2.6540    0.8326    0.0000 H   0  0  0  0  0
    2.2554    0.1423    0.0000 H   0  0  0  0  0
    4.2690   -0.9400    0.0000 H   0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0
    4.2690   -2.5600    0.0000 H   0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0
    2.8660   -3.3700    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1 10  1  0  0  0
  2 10  3  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  5  7  1  0  0  0
  5 13  1  0  0  0
  6  8  2  0  0  0
  6 14  1  0  0  0
  7  9  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
M  END
>  <ID>
91

>  <ID_CPDBAS_original>
156

>  <Chemical name>
Benzyl thiocyanate

>  <CAS_RN>
3012-37-1

>  <TD50_Rat>
NP

$$$$
84482
 OpenBabel09110715422D

 28 29  0  0  0  0  0  0  0  0999 V2000
    5.3462    0.1277    0.0000 O   0  0  0  0  0
    4.2839    2.7421    0.0000 O   0  0  0  0  0
    5.2529    1.9073    0.0000 O   0  5  0  0  0
    2.5897    3.1022    0.0000 N   0  0  0  0  0
    3.7635   -0.2087    0.0000 N   0  3  0  0  0
    4.6771   -0.6154    0.0000 N   0  0  0  0  0
    3.1249    1.4550    0.0000 C   0  0  0  0  0
    2.8975   -0.7087    0.0000 C   0  0  0  0  0
    3.3328    2.4331    0.0000 C   0  0  0  0  0
    4.8462    0.9937    0.0000 C   0  0  0  0  0
    3.8680    0.7858    0.0000 C   0  0  0  0  0
    2.8975   -1.7087    0.0000 C   0  0  0  0  0
    3.7635   -2.2087    0.0000 C   0  0  0  0  0
    2.0315   -2.2087    0.0000 C   0  0  0  0  0
    3.7635   -3.2087    0.0000 C   0  0  0  0  0
    2.0315   -3.2087    0.0000 C   0  0  0  0  0
    2.8975   -3.7087    0.0000 C   0  0  0  0  0
    2.7186    3.7087    0.0000 H   0  0  0  0  0
    2.0000    2.9106    0.0000 H   0  0  0  0  0
    2.5500    1.6872    0.0000 H   0  0  0  0  0
    2.7963    0.9292    0.0000 H   0  0  0  0  0
    2.6854   -0.1261    0.0000 H   0  0  0  0  0
    2.2869   -0.8164    0.0000 H   0  0  0  0  0
    4.3004   -1.8987    0.0000 H   0  0  0  0  0
    1.4945   -1.8987    0.0000 H   0  0  0  0  0
    4.3004   -3.5187    0.0000 H   0  0  0  0  0
    1.4945   -3.5187    0.0000 H   0  0  0  0  0
    2.8975   -4.3287    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 10  1  0  0  0
  2  9  2  0  0  0
  3 10  1  0  0  0
  4  9  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  5 11  1  0  0  0
  7  9  1  0  0  0
  7 11  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8 12  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 15  1  0  0  0
 13 24  1  0  0  0
 14 16  2  0  0  0
 14 25  1  0  0  0
 15 17  2  0  0  0
 15 26  1  0  0  0
 16 17  1  0  0  0
 16 27  1  0  0  0
 17 28  1  0  0  0
M  END
>  <ID>
92

>  <ID_CPDBAS_original>
158

>  <Chemical name>
3-Benzylsydnone-4-acetamide

>  <CAS_RN>
14504-15-5

>  <TD50_Rat>
424

$$$$
18692
 OpenBabel09110715422D

 19 18  0  0  0  0  0  0  0  0999 V2000
    4.2690    1.7321    0.0000 Br  0  0  0  0  0
    4.2690   -1.7321    0.0000 Br  0  0  0  0  0
    6.0010    0.0000    0.0000 O   0  0  0  0  0
    2.5369   -0.0000    0.0000 O   0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0
    3.7690    0.8660    0.0000 C   0  0  0  0  0
    4.7690   -0.8660    0.0000 C   0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0
    6.5380    0.3100    0.0000 H   0  0  0  0  0
    3.2940    1.2646    0.0000 H   0  0  0  0  0
    3.2940    0.4675    0.0000 H   0  0  0  0  0
    5.2439   -1.2646    0.0000 H   0  0  0  0  0
    5.2439   -0.4675    0.0000 H   0  0  0  0  0
    5.5335    0.9749    0.0000 H   0  0  0  0  0
    4.7365    0.9749    0.0000 H   0  0  0  0  0
    3.0044   -0.9749    0.0000 H   0  0  0  0  0
    3.8015   -0.9749    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  2  7  1  0  0  0
  3  8  1  0  0  0
  3 11  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
M  END
>  <ID>
93

>  <ID_CPDBAS_original>
164

>  <Chemical name>
2,2-Bis(bromomethyl)-1,3-propanediol

>  <CAS_RN>
3296-90-0

>  <TD50_Rat>
111

$$$$
7944
 OpenBabel09110715422D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 Cl  0  0  0  0  0
    7.1962    0.2500    0.0000 Cl  0  0  0  0  0
    4.5981    0.7500    0.0000 O   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0
    5.4641    0.8700    0.0000 H   0  0  0  0  0
    3.7321    0.8700    0.0000 H   0  0  0  0  0
    3.2646    1.2249    0.0000 H   0  0  0  0  0
    2.4675    1.2249    0.0000 H   0  0  0  0  0
    6.7287    1.2249    0.0000 H   0  0  0  0  0
    5.9316    1.2249    0.0000 H   0  0  0  0  0
    3.1121   -0.7500    0.0000 H   0  0  0  0  0
    3.7321   -1.3700    0.0000 H   0  0  0  0  0
    4.3521   -0.7500    0.0000 H   0  0  0  0  0
    4.8441   -0.7500    0.0000 H   0  0  0  0  0
    5.4641   -1.3700    0.0000 H   0  0  0  0  0
    6.0841   -0.7500    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4 11  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
M  END
>  <ID>
94

>  <ID_CPDBAS_original>
167

>  <Chemical name>
Bis(2-chloro-1-methylethyl)ether

>  <CAS_RN>
108-60-1

>  <TD50_Rat>
NP

$$$$
10967
 OpenBabel09110715422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    5.4641   -0.2500    0.0000 Cl  0  0  0  0  0
    2.0000   -0.2500    0.0000 Cl  0  0  0  0  0
    3.7321   -0.2500    0.0000 O   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    4.9966    0.7249    0.0000 H   0  0  0  0  0
    4.1995    0.7249    0.0000 H   0  0  0  0  0
    3.2646    0.7249    0.0000 H   0  0  0  0  0
    2.4675    0.7249    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
M  END
>  <ID>
95

>  <ID_CPDBAS_original>
173

>  <Chemical name>
Bis(chloromethyl) ether

>  <CAS_RN>
542-88-1

>  <TD50_Rat>
0.00357

$$$$
5382
 OpenBabel09110715422D

 32 34  0  0  0  0  0  0  0  0999 V2000
    5.4641    4.0000    0.0000 Cl  0  0  0  0  0
    5.4641   -4.0000    0.0000 Cl  0  0  0  0  0
    8.9282    4.0000    0.0000 Cl  0  0  0  0  0
    2.0000   -4.0000    0.0000 Cl  0  0  0  0  0
    5.4641    2.0000    0.0000 O   0  0  0  0  0
    5.4641   -2.0000    0.0000 O   0  0  0  0  0
    3.7321   -2.0000    0.0000 N   0  0  0  0  0
    7.1962    2.0000    0.0000 N   0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0
    3.7321   -4.0000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0
    2.3291   -2.1900    0.0000 H   0  0  0  0  0
    8.5991    2.1900    0.0000 H   0  0  0  0  0
    3.7321   -4.6200    0.0000 H   0  0  0  0  0
    7.1962    4.6200    0.0000 H   0  0  0  0  0
    6.8671   -0.8100    0.0000 H   0  0  0  0  0
    6.8671    0.8100    0.0000 H   0  0  0  0  0
    4.0611   -0.8100    0.0000 H   0  0  0  0  0
    4.0611    0.8100    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  2 11  1  0  0  0
  3 14  1  0  0  0
  4 13  1  0  0  0
  5 10  1  0  0  0
  5 16  1  0  0  0
  6  9  1  0  0  0
  6 15  1  0  0  0
  7  9  1  0  0  0
  7 17  2  0  0  0
  8 10  1  0  0  0
  8 18  2  0  0  0
  9 11  2  0  0  0
 10 12  2  0  0  0
 11 20  1  0  0  0
 12 19  1  0  0  0
 13 17  1  0  0  0
 13 20  2  0  0  0
 14 18  1  0  0  0
 14 19  2  0  0  0
 15 22  2  0  0  0
 15 24  1  0  0  0
 16 21  2  0  0  0
 16 23  1  0  0  0
 17 25  1  0  0  0
 18 26  1  0  0  0
 19 28  1  0  0  0
 20 27  1  0  0  0
 21 22  1  0  0  0
 21 32  1  0  0  0
 22 31  1  0  0  0
 23 24  2  0  0  0
 23 30  1  0  0  0
 24 29  1  0  0  0
M  END
>  <ID>
96

>  <ID_CPDBAS_original>
175

>  <Chemical name>
1,4-Bis[2-(3,5-dichloropyridyloxy)]benzene

>  <CAS_RN>
76150-91-9

>  <TD50_Rat>
NP

$$$$
147528
 OpenBabel09110715422D

 41 43  0  0  0  0  0  0  0  0999 V2000
    4.2514    1.8020    0.0000 S   0  0  0  0  0
    8.6291   -2.7912    0.0000 O   0  0  0  0  0
    5.1650   -2.7912    0.0000 O   0  0  0  0  0
    2.1810    1.5271    0.0000 O   0  0  0  0  0
    2.0000    3.2497    0.0000 O   0  5  0  0  0
    2.5878    2.4407    0.0000 N   0  3  0  0  0
    6.8970   -0.7912    0.0000 N   0  0  0  0  0
    6.0310    0.7088    0.0000 N   0  0  0  0  0
    6.8970    2.2088    0.0000 N   0  0  0  0  0
    6.0310   -2.2912    0.0000 C   0  0  0  0  0
    7.7631   -2.2912    0.0000 C   0  0  0  0  0
    6.0310   -1.2912    0.0000 C   0  0  0  0  0
    7.7631   -1.2912    0.0000 C   0  0  0  0  0
    6.0310    1.7088    0.0000 C   0  0  0  0  0
    3.5823    2.5452    0.0000 C   0  0  0  0  0
    6.8970    0.2088    0.0000 C   0  0  0  0  0
    5.1650    2.2088    0.0000 C   0  0  0  0  0
    7.7631    1.7088    0.0000 C   0  0  0  0  0
    7.7631    0.7088    0.0000 C   0  0  0  0  0
    4.0823    3.4112    0.0000 C   0  0  0  0  0
    5.0605    3.2033    0.0000 C   0  0  0  0  0
    8.6570    2.2434    0.0000 C   0  0  0  0  0
    8.6570    0.1741    0.0000 C   0  0  0  0  0
    9.5631    1.7296    0.0000 C   0  0  0  0  0
    9.5631    0.6880    0.0000 C   0  0  0  0  0
    8.6291   -3.4112    0.0000 H   0  0  0  0  0
    5.1650   -3.4112    0.0000 H   0  0  0  0  0
    6.2431   -2.8738    0.0000 H   0  0  0  0  0
    6.6416   -2.1836    0.0000 H   0  0  0  0  0
    7.1525   -2.1836    0.0000 H   0  0  0  0  0
    7.5510   -2.8738    0.0000 H   0  0  0  0  0
    5.8190   -0.7086    0.0000 H   0  0  0  0  0
    5.4204   -1.3989    0.0000 H   0  0  0  0  0
    8.3736   -1.3989    0.0000 H   0  0  0  0  0
    7.9751   -0.7086    0.0000 H   0  0  0  0  0
    3.8301    3.9776    0.0000 H   0  0  0  0  0
    5.5212    3.6182    0.0000 H   0  0  0  0  0
    8.6498    2.8634    0.0000 H   0  0  0  0  0
    8.6498   -0.4458    0.0000 H   0  0  0  0  0
   10.0988    2.0417    0.0000 H   0  0  0  0  0
   10.0988    0.3759    0.0000 H   0  0  0  0  0
  1 15  1  0  0  0
  1 17  1  0  0  0
  2 11  1  0  0  0
  2 26  1  0  0  0
  3 10  1  0  0  0
  3 27  1  0  0  0
  4  6  2  0  0  0
  5  6  1  0  0  0
  6 15  1  0  0  0
  7 12  1  0  0  0
  7 13  1  0  0  0
  7 16  1  0  0  0
  8 14  1  0  0  0
  8 16  2  0  0  0
  9 14  2  0  0  0
  9 18  1  0  0  0
 10 12  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 13  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 17  1  0  0  0
 15 20  2  0  0  0
 16 19  1  0  0  0
 17 21  2  0  0  0
 18 19  1  0  0  0
 18 22  2  0  0  0
 19 23  2  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 21 37  1  0  0  0
 22 24  1  0  0  0
 22 38  1  0  0  0
 23 25  1  0  0  0
 23 39  1  0  0  0
 24 25  2  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
M  END
>  <ID>
97

>  <ID_CPDBAS_original>
176

>  <Chemical name>
4-Bis(2-hydroxyethyl)amino-2-(5-nitro-2-thienyl)quinazoline

>  <CAS_RN>
33372-39-3

>  <TD50_Rat>
3.14

$$$$
42648
 OpenBabel09110715422D

 39 41  0  0  0  0  0  0  0  0999 V2000
    3.4781    3.2033    0.0000 S   0  0  0  0  0
    7.0468   -2.7912    0.0000 O   0  0  0  0  0
    3.5827   -2.7912    0.0000 O   0  0  0  0  0
    5.3147   -0.7912    0.0000 N   0  0  0  0  0
    4.4487    0.7088    0.0000 N   0  0  0  0  0
    5.3147    2.2088    0.0000 N   0  0  0  0  0
    4.4487   -2.2912    0.0000 C   0  0  0  0  0
    6.1808   -2.2912    0.0000 C   0  0  0  0  0
    4.4487   -1.2912    0.0000 C   0  0  0  0  0
    6.1808   -1.2912    0.0000 C   0  0  0  0  0
    4.4487    1.7088    0.0000 C   0  0  0  0  0
    5.3147    0.2088    0.0000 C   0  0  0  0  0
    3.5827    2.2088    0.0000 C   0  0  0  0  0
    6.1808    1.7088    0.0000 C   0  0  0  0  0
    6.1808    0.7088    0.0000 C   0  0  0  0  0
    2.5000    3.4112    0.0000 C   0  0  0  0  0
    2.6691    1.8020    0.0000 C   0  0  0  0  0
    7.0747    2.2434    0.0000 C   0  0  0  0  0
    7.0747    0.1741    0.0000 C   0  0  0  0  0
    2.0000    2.5452    0.0000 C   0  0  0  0  0
    7.9808    1.7296    0.0000 C   0  0  0  0  0
    7.9808    0.6880    0.0000 C   0  0  0  0  0
    7.0468   -3.4112    0.0000 H   0  0  0  0  0
    3.5827   -3.4112    0.0000 H   0  0  0  0  0
    4.6608   -2.8738    0.0000 H   0  0  0  0  0
    5.0593   -2.1836    0.0000 H   0  0  0  0  0
    5.5702   -2.1836    0.0000 H   0  0  0  0  0
    5.9687   -2.8738    0.0000 H   0  0  0  0  0
    4.2366   -0.7086    0.0000 H   0  0  0  0  0
    3.8381   -1.3989    0.0000 H   0  0  0  0  0
    6.7913   -1.3989    0.0000 H   0  0  0  0  0
    6.3928   -0.7086    0.0000 H   0  0  0  0  0
    2.2478    3.9776    0.0000 H   0  0  0  0  0
    2.5402    1.1956    0.0000 H   0  0  0  0  0
    7.0675    2.8634    0.0000 H   0  0  0  0  0
    7.0675   -0.4458    0.0000 H   0  0  0  0  0
    1.3834    2.4804    0.0000 H   0  0  0  0  0
    8.5165    2.0417    0.0000 H   0  0  0  0  0
    8.5165    0.3759    0.0000 H   0  0  0  0  0
  1 13  1  0  0  0
  1 16  1  0  0  0
  2  8  1  0  0  0
  2 23  1  0  0  0
  3  7  1  0  0  0
  3 24  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  4 12  1  0  0  0
  5 11  1  0  0  0
  5 12  2  0  0  0
  6 11  2  0  0  0
  6 14  1  0  0  0
  7  9  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8 10  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 13  1  0  0  0
 12 15  1  0  0  0
 13 17  2  0  0  0
 14 15  1  0  0  0
 14 18  2  0  0  0
 15 19  2  0  0  0
 16 20  2  0  0  0
 16 33  1  0  0  0
 17 20  1  0  0  0
 17 34  1  0  0  0
 18 21  1  0  0  0
 18 35  1  0  0  0
 19 22  1  0  0  0
 19 36  1  0  0  0
 20 37  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
M  END
>  <ID>
98

>  <ID_CPDBAS_original>
177

>  <Chemical name>
4-Bis(2-hydroxyethyl)amino-2-(2-thienyl)quinazoline

>  <CAS_RN>
58139-47-2

>  <TD50_Rat>
NP

$$$$
8086
 OpenBabel09110715422D

 24 23  0  0  0  0  0  0  0  0999 V2000
    7.7331    0.7500    0.0000 O   0  0  0  0  0
    2.5369    0.7500    0.0000 O   0  0  0  0  0
    5.1350    0.2500    0.0000 N   0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0
    6.8671   -0.7500    0.0000 C   0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0
    8.2700    0.4400    0.0000 H   0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0
    5.1350   -0.3700    0.0000 H   0  0  0  0  0
    7.4040   -0.0600    0.0000 H   0  0  0  0  0
    3.4030    0.8700    0.0000 H   0  0  0  0  0
    3.8705    1.2249    0.0000 H   0  0  0  0  0
    4.6675    1.2249    0.0000 H   0  0  0  0  0
    5.6025    1.2249    0.0000 H   0  0  0  0  0
    6.3996    1.2249    0.0000 H   0  0  0  0  0
    7.4871   -0.7500    0.0000 H   0  0  0  0  0
    6.8671   -1.3700    0.0000 H   0  0  0  0  0
    6.2471   -0.7500    0.0000 H   0  0  0  0  0
    2.7830   -0.7500    0.0000 H   0  0  0  0  0
    3.4030   -1.3700    0.0000 H   0  0  0  0  0
    4.0230   -0.7500    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1 10  1  0  0  0
  2  5  1  0  0  0
  2 11  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3 12  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4 13  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 14  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
M  END
>  <ID>
99

>  <ID_CPDBAS_original>
179

>  <Chemical name>
Diisopropanolamine

>  <CAS_RN>
110-97-4

>  <TD50_Rat>
NP

$$$$
6623
 OpenBabel09110715422D

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.0000    4.0000    0.0000 O   0  0  0  0  0
    3.0000   -4.0000    0.0000 O   0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0
    4.0000    0.0000    0.0000 C   0  0  0  0  0
    3.0000   -3.0000    0.0000 C   0  0  0  0  0
    3.0000    3.0000    0.0000 C   0  0  0  0  0
    3.0000   -1.0000    0.0000 C   0  0  0  0  0
    3.0000    1.0000    0.0000 C   0  0  0  0  0
    2.1340   -2.5000    0.0000 C   0  0  0  0  0
    3.8660   -2.5000    0.0000 C   0  0  0  0  0
    3.8660    2.5000    0.0000 C   0  0  0  0  0
    2.1340    2.5000    0.0000 C   0  0  0  0  0
    3.8660   -1.5000    0.0000 C   0  0  0  0  0
    3.8660    1.5000    0.0000 C   0  0  0  0  0
    2.1340    1.5000    0.0000 C   0  0  0  0  0
    2.1340   -1.5000    0.0000 C   0  0  0  0  0
    3.5369    4.3100    0.0000 H   0  0  0  0  0
    2.4631   -4.3100    0.0000 H   0  0  0  0  0
    4.0000    0.6200    0.0000 H   0  0  0  0  0
    2.0000    0.6200    0.0000 H   0  0  0  0  0
    1.3800    0.0000    0.0000 H   0  0  0  0  0
    2.0000   -0.6200    0.0000 H   0  0  0  0  0
    4.6200    0.0000    0.0000 H   0  0  0  0  0
    4.0000   -0.6200    0.0000 H   0  0  0  0  0
    1.5970   -2.8100    0.0000 H   0  0  0  0  0
    4.4030   -2.8100    0.0000 H   0  0  0  0  0
    4.4030    2.8100    0.0000 H   0  0  0  0  0
    1.5970    2.8100    0.0000 H   0  0  0  0  0
    1.5970   -1.1900    0.0000 H   0  0  0  0  0
    4.4030   -1.1900    0.0000 H   0  0  0  0  0
    4.4030    1.1900    0.0000 H   0  0  0  0  0
    1.5970    1.1900    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 18  1  0  0  0
  2  6  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  5 20  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6 10  1  0  0  0
  6 11  2  0  0  0
  7 12  1  0  0  0
  7 13  2  0  0  0
  8 14  2  0  0  0
  8 17  1  0  0  0
  9 15  1  0  0  0
  9 16  2  0  0  0
 10 17  2  0  0  0
 10 26  1  0  0  0
 11 14  1  0  0  0
 11 27  1  0  0  0
 12 15  2  0  0  0
 12 28  1  0  0  0
 13 16  1  0  0  0
 13 29  1  0  0  0
 14 31  1  0  0  0
 15 32  1  0  0  0
 16 33  1  0  0  0
 17 30  1  0  0  0
M  END
>  <ID>
100

>  <ID_CPDBAS_original>
182

>  <Chemical name>
Bisphenol A

>  <CAS_RN>
80-05-7

>  <TD50_Rat>
NP

$$$$
17190
 OpenBabel09110715422D

 32 34  0  0  0  0  0  0  0  0999 V2000
    4.6660   -2.0000    0.0000 O   0  0  0  0  0
    4.6660    2.0000    0.0000 O   0  0  0  0  0
    2.9176   -2.0346    0.0000 N   0  0  0  0  0
    2.9176    2.0346    0.0000 N   0  0  0  0  0
    6.4144    2.0346    0.0000 N   0  0  0  0  0
    6.4144   -2.0346    0.0000 N   0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0
    6.4260    1.0347    0.0000 C   0  0  0  0  0
    6.4260   -1.0347    0.0000 C   0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0
    7.3321   -0.5208    0.0000 C   0  0  0  0  0
    7.3321    0.5208    0.0000 C   0  0  0  0  0
    6.9478    2.3508    0.0000 H   0  0  0  0  0
    5.8740    2.3384    0.0000 H   0  0  0  0  0
    6.9478   -2.3508    0.0000 H   0  0  0  0  0
    5.8740   -2.3384    0.0000 H   0  0  0  0  0
    2.3843    2.3508    0.0000 H   0  0  0  0  0
    3.4581    2.3384    0.0000 H   0  0  0  0  0
    2.3843   -2.3508    0.0000 H   0  0  0  0  0
    3.4581   -2.3384    0.0000 H   0  0  0  0  0
    7.8678    0.8329    0.0000 H   0  0  0  0  0
    7.8678   -0.8329    0.0000 H   0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0
  1  8  2  0  0  0
  2  7  2  0  0  0
  3 12  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4 11  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  9  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6 10  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  7 13  1  0  0  0
  7 15  1  0  0  0
  8 14  1  0  0  0
  8 16  1  0  0  0
  9 13  2  0  0  0
  9 20  1  0  0  0
 10 14  2  0  0  0
 10 19  1  0  0  0
 11 15  2  0  0  0
 11 18  1  0  0  0
 12 16  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 31  1  0  0  0
 19 20  2  0  0  0
 19 30  1  0  0  0
 20 29  1  0  0  0
M  END
>  <ID>
101

>  <ID_CPDBAS_original>
188

>  <Chemical name>
C.I. Disperse blue 1

>  <CAS_RN>
2475-45-8

>  <TD50_Rat>
156

$$$$
17734
 OpenBabel09110715422D

 35 35  0  0  0  0  0  0  0  0999 V2000
    8.9282    0.1550    0.0000 O   0  0  0  0  0
    7.1962   -2.8450    0.0000 O   0  0  0  0  0
    3.7321    3.1550    0.0000 O   0  0  0  0  0
    5.4641    3.1550    0.0000 O   0  5  0  0  0
    4.5981    2.6550    0.0000 N   0  3  0  0  0
    6.3301   -0.3450    0.0000 N   0  0  0  0  0
    2.8660    1.6550    0.0000 N   0  0  0  0  0
    7.1962   -1.8450    0.0000 C   0  0  0  0  0
    8.0622   -0.3450    0.0000 C   0  0  0  0  0
    6.3301   -1.3450    0.0000 C   0  0  0  0  0
    7.1962    0.1550    0.0000 C   0  0  0  0  0
    2.0000    1.1550    0.0000 C   0  0  0  0  0
    4.5981    1.6550    0.0000 C   0  0  0  0  0
    3.7321    1.1550    0.0000 C   0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0
    3.7321    0.1550    0.0000 C   0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0
    9.4651   -0.1550    0.0000 H   0  0  0  0  0
    7.7331   -3.1550    0.0000 H   0  0  0  0  0
    2.8660    2.2750    0.0000 H   0  0  0  0  0
    7.8067   -1.9527    0.0000 H   0  0  0  0  0
    7.4082   -1.2624    0.0000 H   0  0  0  0  0
    7.6636   -0.8199    0.0000 H   0  0  0  0  0
    8.4607   -0.8199    0.0000 H   0  0  0  0  0
    5.7195   -1.2373    0.0000 H   0  0  0  0  0
    6.1181   -1.9276    0.0000 H   0  0  0  0  0
    7.5947    0.6299    0.0000 H   0  0  0  0  0
    6.7976    0.6299    0.0000 H   0  0  0  0  0
    2.3100    0.6181    0.0000 H   0  0  0  0  0
    1.4631    0.8450    0.0000 H   0  0  0  0  0
    1.6900    1.6919    0.0000 H   0  0  0  0  0
    6.0010    1.4650    0.0000 H   0  0  0  0  0
    3.1951   -0.1550    0.0000 H   0  0  0  0  0
    4.5981   -0.9650    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  1 19  1  0  0  0
  2  8  1  0  0  0
  2 20  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  5 13  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
  6 15  1  0  0  0
  7 12  1  0  0  0
  7 14  1  0  0  0
  7 21  1  0  0  0
  8 10  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 11  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 16  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 18  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
M  END
>  <ID>
102

>  <ID_CPDBAS_original>
191

>  <Chemical name>
HC blue 1

>  <CAS_RN>
2784-94-3

>  <TD50_Rat>
702

$$$$
36383
 OpenBabel09110715422D

 39 39  0  0  0  0  0  0  0  0999 V2000
   11.1972    0.1550    0.0000 O   0  0  0  0  0
    9.4651   -2.8450    0.0000 O   0  0  0  0  0
    2.5369    1.1550    0.0000 O   0  0  0  0  0
    6.0010    3.1550    0.0000 O   0  0  0  0  0
    7.7331    3.1550    0.0000 O   0  5  0  0  0
    6.8671    2.6550    0.0000 N   0  3  0  0  0
    8.5991   -0.3450    0.0000 N   0  0  0  0  0
    5.1350    1.6550    0.0000 N   0  0  0  0  0
    9.4651   -1.8450    0.0000 C   0  0  0  0  0
   10.3312   -0.3450    0.0000 C   0  0  0  0  0
    3.4030    1.6550    0.0000 C   0  0  0  0  0
    9.4651    0.1550    0.0000 C   0  0  0  0  0
    8.5991   -1.3450    0.0000 C   0  0  0  0  0
    4.2690    1.1550    0.0000 C   0  0  0  0  0
    6.8671    1.6550    0.0000 C   0  0  0  0  0
    6.0010    1.1550    0.0000 C   0  0  0  0  0
    7.7331    0.1550    0.0000 C   0  0  0  0  0
    7.7331    1.1550    0.0000 C   0  0  0  0  0
    6.0010    0.1550    0.0000 C   0  0  0  0  0
    6.8671   -0.3450    0.0000 C   0  0  0  0  0
   11.7341   -0.1550    0.0000 H   0  0  0  0  0
   10.0021   -3.1550    0.0000 H   0  0  0  0  0
    2.0000    1.4650    0.0000 H   0  0  0  0  0
    5.1350    2.2750    0.0000 H   0  0  0  0  0
   10.0757   -1.9527    0.0000 H   0  0  0  0  0
    9.6772   -1.2624    0.0000 H   0  0  0  0  0
    9.9326   -0.8199    0.0000 H   0  0  0  0  0
   10.7297   -0.8199    0.0000 H   0  0  0  0  0
    3.8015    2.1299    0.0000 H   0  0  0  0  0
    3.0044    2.1299    0.0000 H   0  0  0  0  0
    7.9885   -1.2373    0.0000 H   0  0  0  0  0
    8.3871   -1.9276    0.0000 H   0  0  0  0  0
    9.8637    0.6299    0.0000 H   0  0  0  0  0
    9.0666    0.6299    0.0000 H   0  0  0  0  0
    3.8705    0.6801    0.0000 H   0  0  0  0  0
    4.6675    0.6801    0.0000 H   0  0  0  0  0
    8.2700    1.4650    0.0000 H   0  0  0  0  0
    5.4641   -0.1550    0.0000 H   0  0  0  0  0
    6.8671   -0.9650    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  1 21  1  0  0  0
  2  9  1  0  0  0
  2 22  1  0  0  0
  3 11  1  0  0  0
  3 23  1  0  0  0
  4  6  2  0  0  0
  5  6  1  0  0  0
  6 15  1  0  0  0
  7 12  1  0  0  0
  7 13  1  0  0  0
  7 17  1  0  0  0
  8 14  1  0  0  0
  8 16  1  0  0  0
  8 24  1  0  0  0
  9 13  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 12  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 14  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 18  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 20  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
M  END
>  <ID>
103

>  <ID_CPDBAS_original>
193

>  <Chemical name>
HC blue 2

>  <CAS_RN>
33229-34-4

>  <TD50_Rat>
NP

$$$$
6359
 OpenBabel09110715422D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.7500    0.0000 Br  0  0  0  0  0
    3.7321    0.7500    0.0000 Cl  0  0  0  0  0
    2.0000    0.7500    0.0000 Cl  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.4030   -0.0600    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  4  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
M  END
>  <ID>
104

>  <ID_CPDBAS_original>
198

>  <Chemical name>
Bromodichloromethane

>  <CAS_RN>
75-27-4

>  <TD50_Rat>
72.5

$$$$
6332
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.2500    0.0000 Br  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    2.4675   -0.7249    0.0000 H   0  0  0  0  0
    3.2646   -0.7249    0.0000 H   0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
M  END
>  <ID>
105

>  <ID_CPDBAS_original>
199

>  <Chemical name>
Bromoethane (ethyl bromide)

>  <CAS_RN>
74-96-4

>  <TD50_Rat>
149

$$$$
3033890
 OpenBabel09110715422D

 65 69  0  0  0  0  0  0  0  0999 V2000
   10.6092    0.2866    0.0000 O   0  0  0  0  0
    6.4739    2.6871    0.0000 O   0  0  0  0  0
    9.0594   -0.5867    0.0000 O   0  0  0  0  0
    8.4074   -2.0478    0.0000 O   0  0  0  0  0
    8.7828    1.1017    0.0000 O   0  0  0  0  0
    2.0000    3.3314    0.0000 O   0  0  0  0  0
   10.2800   -2.9558    0.0000 C   0  0  0  0  0
   10.1763   -1.9612    0.0000 C   0  0  0  0  0
    9.7997   -0.3005    0.0000 C   0  0  0  0  0
   11.1932   -3.3633    0.0000 C   0  0  0  0  0
    8.2060    0.6871    0.0000 C   0  0  0  0  0
    5.5838    2.2150    0.0000 C   0  0  0  0  0
    7.3399    0.1871    0.0000 C   0  0  0  0  0
    8.0770   -0.4800    0.0000 C   0  0  0  0  0
    4.7139    1.7217    0.0000 C   0  0  0  0  0
    9.2632   -1.5537    0.0000 C   0  0  0  0  0
    6.4739    1.6871    0.0000 C   0  0  0  0  0
    7.6718   -1.3878    0.0000 C   0  0  0  0  0
    5.6079    1.1871    0.0000 C   0  0  0  0  0
    6.4739   -0.3129    0.0000 C   0  0  0  0  0
    5.6079    0.1871    0.0000 C   0  0  0  0  0
    7.3399    1.1871    0.0000 C   0  0  0  0  0
    6.6831   -1.2848    0.0000 C   0  0  0  0  0
    4.7139   -0.3476    0.0000 C   0  0  0  0  0
    3.8079    0.1662    0.0000 C   0  0  0  0  0
    8.8865    0.1071    0.0000 C   0  0  0  0  0
    2.8641    2.8281    0.0000 C   0  0  0  0  0
    3.8079    1.2079    0.0000 C   0  0  0  0  0
    4.7390    2.8064    0.0000 C   0  0  0  0  0
    2.8641    1.7431    0.0000 C   0  0  0  0  0
    3.8079    3.3633    0.0000 C   0  0  0  0  0
   11.1754    0.0339    0.0000 H   0  0  0  0  0
    7.0108    2.9971    0.0000 H   0  0  0  0  0
   10.1295   -3.5573    0.0000 H   0  0  0  0  0
    9.6616   -2.9120    0.0000 H   0  0  0  0  0
   10.3269   -1.3597    0.0000 H   0  0  0  0  0
   10.7948   -2.0050    0.0000 H   0  0  0  0  0
   10.2453   -0.7315    0.0000 H   0  0  0  0  0
    9.4525   -0.8142    0.0000 H   0  0  0  0  0
   11.4459   -2.7972    0.0000 H   0  0  0  0  0
   11.7594   -3.6160    0.0000 H   0  0  0  0  0
   10.9405   -3.9295    0.0000 H   0  0  0  0  0
    8.5160    0.1501    0.0000 H   0  0  0  0  0
    8.7429    0.9971    0.0000 H   0  0  0  0  0
    7.8960    1.2240    0.0000 H   0  0  0  0  0
    5.2779    2.7543    0.0000 H   0  0  0  0  0
    6.1231    2.5209    0.0000 H   0  0  0  0  0
    5.8897    1.6757    0.0000 H   0  0  0  0  0
    9.2953   -2.1728    0.0000 H   0  0  0  0  0
    7.0108    1.9971    0.0000 H   0  0  0  0  0
    7.3474   -2.1191    0.0000 H   0  0  0  0  0
    6.3007    0.7871    0.0000 H   0  0  0  0  0
    5.8273   -0.7840    0.0000 H   0  0  0  0  0
    5.6141   -0.6129    0.0000 H   0  0  0  0  0
    7.5520    1.7697    0.0000 H   0  0  0  0  0
    7.9505    1.0794    0.0000 H   0  0  0  0  0
    6.6840   -1.9048    0.0000 H   0  0  0  0  0
    6.0666   -1.3508    0.0000 H   0  0  0  0  0
    4.3203   -0.8266    0.0000 H   0  0  0  0  0
    5.1185   -0.8174    0.0000 H   0  0  0  0  0
    3.5988   -0.4175    0.0000 H   0  0  0  0  0
    3.1970    0.2723    0.0000 H   0  0  0  0  0
    5.2818    3.1060    0.0000 H   0  0  0  0  0
    2.3284    1.4310    0.0000 H   0  0  0  0  0
    3.8150    3.9833    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  1 32  1  0  0  0
 17  2  1  1  0  0
  2 33  1  0  0  0
  3 14  1  0  0  0
  3 16  1  0  0  0
  4 16  1  0  0  0
  4 18  1  0  0  0
  5 26  2  0  0  0
  6 27  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 16  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 26  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 13 11  1  1  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 15 12  1  1  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 13 22  1  0  0  0
 14 18  1  0  0  0
 14 26  1  1  0  0
 15 19  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 49  1  0  0  0
 17 19  1  0  0  0
 17 22  1  0  0  0
 17 50  1  0  0  0
 18 23  1  0  0  0
 18 51  1  6  0  0
 19 21  1  0  0  0
 19 52  1  6  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 20 53  1  6  0  0
 21 24  1  0  0  0
 21 54  1  1  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 25 28  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
 27 30  1  0  0  0
 27 31  1  0  0  0
 28 30  2  0  0  0
 29 31  2  0  0  0
 29 63  1  0  0  0
 30 64  1  0  0  0
 31 65  1  0  0  0
M  END
>  <ID>
106

>  <ID_CPDBAS_original>
202

>  <Chemical name>
Budesonide

>  <CAS_RN>
51333-22-3

>  <TD50_Rat>
0.291

$$$$
7845
 OpenBabel09110715422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0
    3.7321    0.8700    0.0000 H   0  0  0  0  0
    2.0000    0.8700    0.0000 H   0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0
    4.5981   -0.8700    0.0000 H   0  0  0  0  0
    5.1350    0.0600    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1  5  1  0  0  0
  2  4  2  0  0  0
  2  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
M  END
>  <ID>
107

>  <ID_CPDBAS_original>
203

>  <Chemical name>
1,3-Butadiene

>  <CAS_RN>
106-99-0

>  <TD50_Rat>
261

$$$$
6386
 OpenBabel09110715422D

 15 14  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.5000    0.0000 O   0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0
    2.3660    0.8660    0.0000 C   0  0  0  0  0
    3.3660   -0.8660    0.0000 C   0  0  0  0  0
    4.2690    0.1900    0.0000 H   0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0
    2.3100   -1.0369    0.0000 H   0  0  0  0  0
    2.9030    1.1760    0.0000 H   0  0  0  0  0
    2.0560    1.4030    0.0000 H   0  0  0  0  0
    1.8291    0.5560    0.0000 H   0  0  0  0  0
    2.8291   -1.1760    0.0000 H   0  0  0  0  0
    3.6760   -1.4030    0.0000 H   0  0  0  0  0
    3.9030   -0.5560    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
M  END
>  <ID>
108

>  <ID_CPDBAS_original>
204

>  <Chemical name>
tert-Butyl alcohol

>  <CAS_RN>
75-65-0

>  <TD50_Rat>
64.6

$$$$
2347
 OpenBabel09110715422D

 43 44  0  0  0  0  0  0  0  0999 V2000
    5.4641   -1.7500    0.0000 O   0  0  0  0  0
    8.9282    0.2500    0.0000 O   0  0  0  0  0
    6.3301   -0.2500    0.0000 O   0  0  0  0  0
    7.1962    0.2500    0.0000 O   0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0
    9.7942    1.7500    0.0000 C   0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0
   10.6603    1.2500    0.0000 C   0  0  0  0  0
    9.7942    2.7500    0.0000 C   0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0
    8.9282   -1.7500    0.0000 C   0  0  0  0  0
   10.6603    3.2500    0.0000 C   0  0  0  0  0
   11.5263    1.7500    0.0000 C   0  0  0  0  0
    8.0622   -3.2500    0.0000 C   0  0  0  0  0
    8.9282   -2.7500    0.0000 C   0  0  0  0  0
   11.5263    2.7500    0.0000 C   0  0  0  0  0
    4.1995   -0.7751    0.0000 H   0  0  0  0  0
    4.9966   -0.7751    0.0000 H   0  0  0  0  0
    4.1306   -2.2249    0.0000 H   0  0  0  0  0
    3.3335   -2.2249    0.0000 H   0  0  0  0  0
    2.4675   -0.7751    0.0000 H   0  0  0  0  0
    3.2646   -0.7751    0.0000 H   0  0  0  0  0
    8.3176    1.1423    0.0000 H   0  0  0  0  0
    8.7162    1.8326    0.0000 H   0  0  0  0  0
    2.3100   -2.2869    0.0000 H   0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0
    1.6900   -1.2131    0.0000 H   0  0  0  0  0
    9.2573    3.0600    0.0000 H   0  0  0  0  0
   10.6603    0.6300    0.0000 H   0  0  0  0  0
    6.6592   -3.0600    0.0000 H   0  0  0  0  0
    9.4651   -1.4400    0.0000 H   0  0  0  0  0
   12.0632    1.4400    0.0000 H   0  0  0  0  0
   10.6603    3.8700    0.0000 H   0  0  0  0  0
    8.0622   -3.8700    0.0000 H   0  0  0  0  0
    9.4651   -3.0600    0.0000 H   0  0  0  0  0
   12.0632    3.0600    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1 10  1  0  0  0
  2  8  1  0  0  0
  2 11  1  0  0  0
  3 10  2  0  0  0
  4 11  2  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7  9  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8 12  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 13  1  0  0  0
 11 14  1  0  0  0
 12 15  1  0  0  0
 12 16  2  0  0  0
 13 14  1  0  0  0
 13 17  2  0  0  0
 14 18  2  0  0  0
 15 20  2  0  0  0
 15 36  1  0  0  0
 16 19  1  0  0  0
 16 35  1  0  0  0
 17 21  1  0  0  0
 17 37  1  0  0  0
 18 22  1  0  0  0
 18 38  1  0  0  0
 19 23  2  0  0  0
 19 40  1  0  0  0
 20 23  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
M  END
>  <ID>
109

>  <ID_CPDBAS_original>
205

>  <Chemical name>
Butyl benzyl phthalate

>  <CAS_RN>
85-68-7

>  <TD50_Rat>
1040

$$$$
8005
 OpenBabel09110715422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.2500    0.0000 Cl  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0
    3.2646    0.7249    0.0000 H   0  0  0  0  0
    2.4675    0.7249    0.0000 H   0  0  0  0  0
    3.3335   -0.7249    0.0000 H   0  0  0  0  0
    4.1306   -0.7249    0.0000 H   0  0  0  0  0
    4.9966    0.7249    0.0000 H   0  0  0  0  0
    4.1995    0.7249    0.0000 H   0  0  0  0  0
    5.1541   -0.7869    0.0000 H   0  0  0  0  0
    6.0010   -0.5600    0.0000 H   0  0  0  0  0
    5.7741    0.2869    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
M  END
>  <ID>
110

>  <ID_CPDBAS_original>
206

>  <Chemical name>
n-Butyl chloride

>  <CAS_RN>
109-69-3

>  <TD50_Rat>
NP

$$$$
19665
 OpenBabel09110715422D

 30 29  0  0  0  0  0  0  0  0999 V2000
    9.7942    1.0000    0.0000 O   0  0  0  0  0
    4.5981   -1.0000    0.0000 O   0  0  0  0  0
    5.4641    0.5000    0.0000 N   0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
   10.3312    0.6900    0.0000 H   0  0  0  0  0
    8.5297    0.0251    0.0000 H   0  0  0  0  0
    9.3267    0.0251    0.0000 H   0  0  0  0  0
    5.9316    1.4749    0.0000 H   0  0  0  0  0
    6.7287    1.4749    0.0000 H   0  0  0  0  0
    4.1995    1.4749    0.0000 H   0  0  0  0  0
    4.9966    1.4749    0.0000 H   0  0  0  0  0
    8.4607    1.4749    0.0000 H   0  0  0  0  0
    7.6636    1.4749    0.0000 H   0  0  0  0  0
    7.5947    0.0251    0.0000 H   0  0  0  0  0
    6.7976    0.0251    0.0000 H   0  0  0  0  0
    3.3335    0.0251    0.0000 H   0  0  0  0  0
    4.1306    0.0251    0.0000 H   0  0  0  0  0
    3.2646    1.4749    0.0000 H   0  0  0  0  0
    2.4675    1.4749    0.0000 H   0  0  0  0  0
    1.6900    1.0369    0.0000 H   0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0
    2.3100   -0.0369    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1 13  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  5  8  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6  9  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7 10  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
M  END
>  <ID>
111

>  <ID_CPDBAS_original>
210

>  <Chemical name>
n-Butyl-N-(4-hydroxybutyl)nitrosamine

>  <CAS_RN>
3817-11-6

>  <TD50_Rat>
0.457

$$$$
6929
 OpenBabel09110715422D

 41 41  0  0  0  0  0  0  0  0999 V2000
    6.3301   -2.3450    0.0000 O   0  0  0  0  0
    2.8660    0.6550    0.0000 O   0  0  0  0  0
    4.5981    1.6550    0.0000 C   0  0  0  0  0
    2.8660   -1.3450    0.0000 C   0  0  0  0  0
    6.3301   -1.3450    0.0000 C   0  0  0  0  0
    2.0000   -1.8450    0.0000 C   0  0  0  0  0
    3.3660   -2.2110    0.0000 C   0  0  0  0  0
    2.3660   -0.4790    0.0000 C   0  0  0  0  0
    4.5981    2.6550    0.0000 C   0  0  0  0  0
    5.5981    1.6550    0.0000 C   0  0  0  0  0
    3.5981    1.6550    0.0000 C   0  0  0  0  0
    3.7321    0.1550    0.0000 C   0  0  0  0  0
    3.7321   -0.8450    0.0000 C   0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0
    5.4641   -0.8450    0.0000 C   0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0
    4.5981   -1.3450    0.0000 C   0  0  0  0  0
    6.8671   -2.6550    0.0000 H   0  0  0  0  0
    2.8660    1.2750    0.0000 H   0  0  0  0  0
    6.5422   -0.7624    0.0000 H   0  0  0  0  0
    6.9407   -1.4527    0.0000 H   0  0  0  0  0
    1.6900   -1.3081    0.0000 H   0  0  0  0  0
    1.4631   -2.1550    0.0000 H   0  0  0  0  0
    3.5981    1.0350    0.0000 H   0  0  0  0  0
    2.9781    1.6550    0.0000 H   0  0  0  0  0
    3.5981    2.2750    0.0000 H   0  0  0  0  0
    5.5981    2.2750    0.0000 H   0  0  0  0  0
    6.2181    1.6550    0.0000 H   0  0  0  0  0
    5.5981    1.0350    0.0000 H   0  0  0  0  0
    3.9781    2.6550    0.0000 H   0  0  0  0  0
    4.5981    3.2750    0.0000 H   0  0  0  0  0
    5.2181    2.6550    0.0000 H   0  0  0  0  0
    1.8291   -0.7890    0.0000 H   0  0  0  0  0
    2.0560    0.0580    0.0000 H   0  0  0  0  0
    2.9030   -0.1690    0.0000 H   0  0  0  0  0
    3.9030   -1.9010    0.0000 H   0  0  0  0  0
    3.6760   -2.7480    0.0000 H   0  0  0  0  0
    2.8291   -2.5210    0.0000 H   0  0  0  0  0
    2.3100   -2.3819    0.0000 H   0  0  0  0  0
    4.5981   -1.9650    0.0000 H   0  0  0  0  0
    6.0010    0.4650    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1 18  1  0  0  0
  2 12  1  0  0  0
  2 19  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  3 14  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  4 13  1  0  0  0
  5 15  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  6 39  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 17  1  0  0  0
 14 16  2  0  0  0
 15 16  1  0  0  0
 15 17  2  0  0  0
 16 41  1  0  0  0
 17 40  1  0  0  0
M  END
>  <ID>
112

>  <ID_CPDBAS_original>
211

>  <Chemical name>
di-tert-Butyl-4-hydroxymethyl phenol

>  <CAS_RN>
88-26-6

>  <TD50_Rat>
NP

$$$$
17004
 OpenBabel09110715422D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.0000    0.0000 O   0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0
    5.2690    1.0000    0.0000 C   0  0  0  0  0
    3.2690    1.0000    0.0000 C   0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0
    4.8890    2.0000    0.0000 H   0  0  0  0  0
    4.2690    2.6200    0.0000 H   0  0  0  0  0
    3.6490    2.0000    0.0000 H   0  0  0  0  0
    5.2690    0.3800    0.0000 H   0  0  0  0  0
    5.8890    1.0000    0.0000 H   0  0  0  0  0
    5.2690    1.6200    0.0000 H   0  0  0  0  0
    3.2690    1.6200    0.0000 H   0  0  0  0  0
    2.6490    1.0000    0.0000 H   0  0  0  0  0
    3.2690    0.3800    0.0000 H   0  0  0  0  0
    6.5380   -2.3100    0.0000 H   0  0  0  0  0
    6.3110   -1.4631    0.0000 H   0  0  0  0  0
    5.6910   -2.5369    0.0000 H   0  0  0  0  0
    5.6719   -0.1900    0.0000 H   0  0  0  0  0
    2.8660   -1.8100    0.0000 H   0  0  0  0  0
    4.2690   -2.6200    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  8  1  0  0  0
  3 14  1  0  0  0
  3 15  1  0  0  0
  3 16  1  0  0  0
  4 17  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6  9  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8 10  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 26  1  0  0  0
 11 12  2  0  0  0
 11 27  1  0  0  0
 12 28  1  0  0  0
M  END
>  <ID>
113

>  <ID_CPDBAS_original>
212

>  <Chemical name>
Phenol, 2-(1,1-dimethylethyl)-4-methyl-

>  <CAS_RN>
2409-55-4

>  <TD50_Rat>
NP

$$$$
5360406
 OpenBabel09110715422D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.7500    0.0000 O   0  0  0  0  0
    5.4641    2.2500    0.0000 O   0  0  0  0  0
    2.8660   -2.2500    0.0000 O   0  5  0  0  0
    2.8660   -1.2500    0.0000 N   0  3  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  0  0  0  0
    3.7321   -0.7500    0.0000 N   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.8660    1.3700    0.0000 H   0  0  0  0  0
    2.3291    0.4400    0.0000 H   0  0  0  0  0
    5.0656   -0.2249    0.0000 H   0  0  0  0  0
    5.8626   -0.2249    0.0000 H   0  0  0  0  0
    6.7287    1.2249    0.0000 H   0  0  0  0  0
    5.9316    1.2249    0.0000 H   0  0  0  0  0
    6.7976   -0.2249    0.0000 H   0  0  0  0  0
    7.5947   -0.2249    0.0000 H   0  0  0  0  0
    8.3722    0.2131    0.0000 H   0  0  0  0  0
    8.5991    1.0600    0.0000 H   0  0  0  0  0
    7.7522    1.2869    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2  7  2  0  0  0
  3  4  1  0  0  0
  4  8  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 13  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  8 13  2  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 11 21  1  0  0  0
 12 22  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
M  END
>  <ID>
114

>  <ID_CPDBAS_original>
213

>  <Chemical name>
N-Butyl-N'-nitro-N-nitrosoguanidine

>  <CAS_RN>
13010-08-7

>  <TD50_Rat>
NP

$$$$
13362
 OpenBabel09110715422D

 21 20  0  0  0  0  0  0  0  0999 V2000
    4.5981   -1.5000    0.0000 O   0  0  0  0  0
    6.3301    1.5000    0.0000 O   0  0  0  0  0
    5.4641    0.0000    0.0000 N   0  0  0  0  0
    7.1962    0.0000    0.0000 N   0  0  0  0  0
    5.4641   -1.0000    0.0000 N   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    3.7321   -0.0000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0
    7.1962   -0.6200    0.0000 H   0  0  0  0  0
    7.7331    0.3100    0.0000 H   0  0  0  0  0
    4.1995    0.9749    0.0000 H   0  0  0  0  0
    4.9966    0.9749    0.0000 H   0  0  0  0  0
    3.3335   -0.4749    0.0000 H   0  0  0  0  0
    4.1306   -0.4749    0.0000 H   0  0  0  0  0
    3.2646    0.9749    0.0000 H   0  0  0  0  0
    2.4675    0.9749    0.0000 H   0  0  0  0  0
    1.6900    0.5369    0.0000 H   0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0
    2.3100   -0.5369    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2 10  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3 10  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
M  END
>  <ID>
115

>  <ID_CPDBAS_original>
214

>  <Chemical name>
N-n-Butyl-N-nitrosourea

>  <CAS_RN>
869-01-2

>  <TD50_Rat>
0.517

$$$$
31404
 OpenBabel09110715422D

 40 40  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.4330    0.0000 O   0  0  0  0  0
    4.5981    1.4330    0.0000 C   0  0  0  0  0
    2.8660   -1.5670    0.0000 C   0  0  0  0  0
    2.0000   -2.0670    0.0000 C   0  0  0  0  0
    3.3660   -2.4330    0.0000 C   0  0  0  0  0
    2.3660   -0.7010    0.0000 C   0  0  0  0  0
    4.5981    2.4330    0.0000 C   0  0  0  0  0
    5.5981    1.4330    0.0000 C   0  0  0  0  0
    3.5981    1.4330    0.0000 C   0  0  0  0  0
    6.3301   -1.5670    0.0000 C   0  0  0  0  0
    3.7321   -0.0670    0.0000 C   0  0  0  0  0
    3.7321   -1.0670    0.0000 C   0  0  0  0  0
    4.5981    0.4330    0.0000 C   0  0  0  0  0
    5.4641   -1.0670    0.0000 C   0  0  0  0  0
    5.4641   -0.0670    0.0000 C   0  0  0  0  0
    4.5981   -1.5670    0.0000 C   0  0  0  0  0
    2.8660    1.0530    0.0000 H   0  0  0  0  0
    2.9781    1.4330    0.0000 H   0  0  0  0  0
    3.5981    2.0530    0.0000 H   0  0  0  0  0
    5.5981    2.0530    0.0000 H   0  0  0  0  0
    6.2181    1.4330    0.0000 H   0  0  0  0  0
    5.5981    0.8130    0.0000 H   0  0  0  0  0
    3.9781    2.4330    0.0000 H   0  0  0  0  0
    4.5981    3.0530    0.0000 H   0  0  0  0  0
    5.2181    2.4330    0.0000 H   0  0  0  0  0
    1.8291   -1.0110    0.0000 H   0  0  0  0  0
    2.0560   -0.1640    0.0000 H   0  0  0  0  0
    2.9030   -0.3910    0.0000 H   0  0  0  0  0
    3.9030   -2.1230    0.0000 H   0  0  0  0  0
    3.6760   -2.9699    0.0000 H   0  0  0  0  0
    2.8291   -2.7430    0.0000 H   0  0  0  0  0
    2.3100   -2.6039    0.0000 H   0  0  0  0  0
    1.4631   -2.3770    0.0000 H   0  0  0  0  0
    1.6900   -1.5301    0.0000 H   0  0  0  0  0
    3.5981    0.8130    0.0000 H   0  0  0  0  0
    6.0201   -2.1039    0.0000 H   0  0  0  0  0
    6.6401   -1.0301    0.0000 H   0  0  0  0  0
    6.8671   -1.8770    0.0000 H   0  0  0  0  0
    4.5981   -2.1870    0.0000 H   0  0  0  0  0
    6.0010    0.2430    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  1 17  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  2 13  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3 12  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
  9 35  1  0  0  0
 10 14  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 16  1  0  0  0
 13 15  2  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 15 40  1  0  0  0
 16 39  1  0  0  0
M  END
>  <ID>
116

>  <ID_CPDBAS_original>
216

>  <Chemical name>
Butylated hydroxytoluene

>  <CAS_RN>
128-37-0

>  <TD50_Rat>
NP

$$$$
7393
 OpenBabel09110715422D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.0000   -2.3450    0.0000 O   0  0  0  0  0
    3.0000    1.6550    0.0000 C   0  0  0  0  0
    3.0000    2.6550    0.0000 C   0  0  0  0  0
    4.0000    1.6550    0.0000 C   0  0  0  0  0
    2.0000    1.6550    0.0000 C   0  0  0  0  0
    3.0000   -1.3450    0.0000 C   0  0  0  0  0
    3.0000    0.6550    0.0000 C   0  0  0  0  0
    2.1340   -0.8450    0.0000 C   0  0  0  0  0
    3.8660   -0.8450    0.0000 C   0  0  0  0  0
    2.1340    0.1550    0.0000 C   0  0  0  0  0
    3.8660    0.1550    0.0000 C   0  0  0  0  0
    2.4631   -2.6550    0.0000 H   0  0  0  0  0
    3.0000    3.2750    0.0000 H   0  0  0  0  0
    2.3800    2.6550    0.0000 H   0  0  0  0  0
    4.0000    1.0350    0.0000 H   0  0  0  0  0
    4.6200    1.6550    0.0000 H   0  0  0  0  0
    4.0000    2.2750    0.0000 H   0  0  0  0  0
    2.0000    2.2750    0.0000 H   0  0  0  0  0
    1.3800    1.6550    0.0000 H   0  0  0  0  0
    2.0000    1.0350    0.0000 H   0  0  0  0  0
    3.6200    2.6550    0.0000 H   0  0  0  0  0
    1.5970   -1.1550    0.0000 H   0  0  0  0  0
    4.4030   -1.1550    0.0000 H   0  0  0  0  0
    1.5970    0.4650    0.0000 H   0  0  0  0  0
    4.4030    0.4650    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 12  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  7  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  3 21  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6  8  1  0  0  0
  6  9  2  0  0  0
  7 10  1  0  0  0
  7 11  2  0  0  0
  8 10  2  0  0  0
  8 22  1  0  0  0
  9 11  1  0  0  0
  9 23  1  0  0  0
 10 24  1  0  0  0
 11 25  1  0  0  0
M  END
>  <ID>
117

>  <ID_CPDBAS_original>
221

>  <Chemical name>
Phenol, 4-(1,1-dimethylethyl)-

>  <CAS_RN>
98-54-4

>  <TD50_Rat>
NP

$$$$
11595
 OpenBabel09110715422D

 20 19  0  0  0  0  0  0  0  0999 V2000
    3.4030   -1.0600    0.0000 O   0  0  0  0  0
    4.2690    0.4400    0.0000 N   0  0  0  0  0
    2.5369    0.4400    0.0000 N   0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0
    6.0010    0.4400    0.0000 C   0  0  0  0  0
    6.8671   -0.0600    0.0000 C   0  0  0  0  0
    7.7331    0.4400    0.0000 C   0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0
    4.2690    1.0600    0.0000 H   0  0  0  0  0
    2.5369    1.0600    0.0000 H   0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0
    4.7365   -0.5349    0.0000 H   0  0  0  0  0
    5.5335   -0.5349    0.0000 H   0  0  0  0  0
    6.3996    0.9149    0.0000 H   0  0  0  0  0
    5.6025    0.9149    0.0000 H   0  0  0  0  0
    6.4685   -0.5349    0.0000 H   0  0  0  0  0
    7.2656   -0.5349    0.0000 H   0  0  0  0  0
    8.0431   -0.0969    0.0000 H   0  0  0  0  0
    8.2700    0.7500    0.0000 H   0  0  0  0  0
    7.4231    0.9769    0.0000 H   0  0  0  0  0
  1  8  2  0  0  0
  2  4  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  3  8  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
M  END
>  <ID>
118

>  <ID_CPDBAS_original>
222

>  <Chemical name>
N-Butylurea

>  <CAS_RN>
592-31-4

>  <TD50_Rat>
NP

$$$$
18303
 OpenBabel09110715422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.7071    0.5000    0.0000 O   0  0  0  0  0
    4.4142   -1.2071    0.0000 O   0  0  0  0  0
    2.0000    1.2071    0.0000 C   0  0  0  0  0
    2.7071    0.5000    0.0000 C   0  0  0  0  0
    2.7071   -0.5000    0.0000 C   0  0  0  0  0
    3.7071   -0.5000    0.0000 C   0  0  0  0  0
    2.4384    1.6455    0.0000 H   0  0  0  0  0
    1.5616    1.6455    0.0000 H   0  0  0  0  0
    1.5616    0.7687    0.0000 H   0  0  0  0  0
    2.9444    1.0728    0.0000 H   0  0  0  0  0
    2.0871   -0.5000    0.0000 H   0  0  0  0  0
    2.7071   -1.1200    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  6  1  0  0  0
  2  6  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
M  END
>  <ID>
119

>  <ID_CPDBAS_original>
223

>  <Chemical name>
beta-Butyrolactone

>  <CAS_RN>
3068-88-0

>  <TD50_Rat>
13.8

$$$$
7302
 OpenBabel09110715422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8090   -0.7694    0.0000 O   0  0  0  0  0
    4.5691   -0.4907    0.0000 O   0  0  0  0  0
    2.0000   -0.1816    0.0000 C   0  0  0  0  0
    2.3090    0.7694    0.0000 C   0  0  0  0  0
    3.3090    0.7694    0.0000 C   0  0  0  0  0
    3.6180   -0.1816    0.0000 C   0  0  0  0  0
    1.4336    0.0705    0.0000 H   0  0  0  0  0
    1.6900   -0.7186    0.0000 H   0  0  0  0  0
    2.3738    1.3860    0.0000 H   0  0  0  0  0
    1.7026    0.8983    0.0000 H   0  0  0  0  0
    3.9155    0.8983    0.0000 H   0  0  0  0  0
    3.2442    1.3860    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  6  1  0  0  0
  2  6  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
M  END
>  <ID>
120

>  <ID_CPDBAS_original>
224

>  <Chemical name>
Gamma-butyrolactone

>  <CAS_RN>
96-48-0

>  <TD50_Rat>
NP

$$$$
689043
 OpenBabel09110715422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    6.0010    2.8450    0.0000 O   0  0  0  0  0
    2.5369   -2.1550    0.0000 O   0  0  0  0  0
    4.2690   -3.1550    0.0000 O   0  0  0  0  0
    4.2690    2.8450    0.0000 O   0  0  0  0  0
    5.1350    2.3450    0.0000 C   0  0  0  0  0
    5.1350    1.3450    0.0000 C   0  0  0  0  0
    4.2690    0.8450    0.0000 C   0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0
    4.2690   -2.1550    0.0000 C   0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  0  0  0
    3.4030   -0.6550    0.0000 C   0  0  0  0  0
    5.1350   -1.6550    0.0000 C   0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  0  0  0
    6.0010    3.4650    0.0000 H   0  0  0  0  0
    2.0000   -1.8450    0.0000 H   0  0  0  0  0
    4.8059   -3.4650    0.0000 H   0  0  0  0  0
    5.6719    1.0350    0.0000 H   0  0  0  0  0
    3.7321    1.1550    0.0000 H   0  0  0  0  0
    2.8660   -0.3450    0.0000 H   0  0  0  0  0
    5.6719   -1.9650    0.0000 H   0  0  0  0  0
    5.6719   -0.3450    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1 14  1  0  0  0
  2  8  1  0  0  0
  2 15  1  0  0  0
  3  9  1  0  0  0
  3 16  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 17  1  0  0  0
  7 10  1  0  0  0
  7 18  1  0  0  0
  8  9  2  0  0  0
  8 11  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 11 19  1  0  0  0
 12 13  2  0  0  0
 12 20  1  0  0  0
 13 21  1  0  0  0
M  END
>  <ID>
121

>  <ID_CPDBAS_original>
231

>  <Chemical name>
3,4-Dihydroxycinnamic acid

>  <CAS_RN>
331-39-5

>  <TD50_Rat>
297

$$$$
2519
 OpenBabel09110715422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.0000    0.0000 O   0  0  0  0  0
    3.7321    2.0000    0.0000 O   0  0  0  0  0
    2.8660    0.5000    0.0000 N   0  0  0  0  0
    3.7321   -1.0000    0.0000 N   0  0  0  0  0
    5.5443    0.8047    0.0000 N   0  0  0  0  0
    5.5443   -0.8047    0.0000 N   0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  0  0  0
    5.8550    1.7553    0.0000 C   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    6.1279    0.0000    0.0000 C   0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0
    3.1121   -2.0000    0.0000 H   0  0  0  0  0
    3.7321   -2.6200    0.0000 H   0  0  0  0  0
    4.3521   -2.0000    0.0000 H   0  0  0  0  0
    6.4443    1.5626    0.0000 H   0  0  0  0  0
    6.0476    2.3446    0.0000 H   0  0  0  0  0
    5.2656    1.9479    0.0000 H   0  0  0  0  0
    6.7479   -0.0000    0.0000 H   0  0  0  0  0
  1 10  2  0  0  0
  2 11  2  0  0  0
  3  7  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  8  1  0  0  0
  4 10  1  0  0  0
  4 12  1  0  0  0
  5  9  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6 12  1  0  0  0
  6 14  2  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 11 13  1  0  0  0
 12 13  2  0  0  0
 14 24  1  0  0  0
M  END
>  <ID>
122

>  <ID_CPDBAS_original>
232

>  <Chemical name>
Caffeine

>  <CAS_RN>
58-08-2

>  <TD50_Rat>
NP

$$$$
2540
 OpenBabel09110715422D

 79 84  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.2500    0.0000 O   0  0  0  0  0
    2.8660    1.7500    0.0000 O   0  0  0  0  0
    4.5981   -1.2500    0.0000 O   0  0  0  0  0
    8.8600   -3.7500    0.0000 O   0  0  0  0  0
    4.5981    1.7500    0.0000 O   0  0  0  0  0
    6.3301   -1.2500    0.0000 O   0  0  0  0  0
    7.2763   -2.9453    0.0000 N   0  0  0  0  0
    9.7440    1.3364    0.0000 N   0  0  0  0  0
   10.4883    2.0042    0.0000 N   0  0  0  0  0
   10.1491    0.4221    0.0000 N   0  0  0  0  0
   11.3535    1.5027    0.0000 N   0  0  0  0  0
    7.2763   -4.5547    0.0000 N   0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0
    9.3600   -4.6160    0.0000 C   0  0  0  0  0
    7.5870   -1.9947    0.0000 C   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
   10.3600   -4.6160    0.0000 C   0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0
    3.7321    3.2500    0.0000 C   0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0
    2.0000    4.2500    0.0000 C   0  0  0  0  0
    3.7321    4.2500    0.0000 C   0  0  0  0  0
    2.8660    4.7500    0.0000 C   0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0
    7.8600   -3.7500    0.0000 C   0  0  0  0  0
   11.1439    0.5249    0.0000 C   0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0
    6.3301   -4.2500    0.0000 C   0  0  0  0  0
    8.5655   -1.7885    0.0000 C   0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0
   11.8117   -0.2194    0.0000 C   0  0  0  0  0
   11.5010   -1.1699    0.0000 C   0  0  0  0  0
   10.5225   -1.3761    0.0000 C   0  0  0  0  0
    5.4641   -4.7500    0.0000 C   0  0  0  0  0
    9.2334   -2.5328    0.0000 C   0  0  0  0  0
    8.8762   -0.8380    0.0000 C   0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0
   10.2119   -2.3266    0.0000 C   0  0  0  0  0
    9.8547   -0.6318    0.0000 C   0  0  0  0  0
   12.7902   -0.0131    0.0000 C   0  0  0  0  0
   12.1689   -1.9142    0.0000 C   0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0
   13.4580   -0.7574    0.0000 C   0  0  0  0  0
   13.1474   -1.7080    0.0000 C   0  0  0  0  0
    9.1378    1.4663    0.0000 H   0  0  0  0  0
    4.5981    0.3700    0.0000 H   0  0  0  0  0
    9.4676   -5.2266    0.0000 H   0  0  0  0  0
    8.7773   -4.8281    0.0000 H   0  0  0  0  0
    6.9732   -1.9074    0.0000 H   0  0  0  0  0
    7.5664   -1.3751    0.0000 H   0  0  0  0  0
    5.7741   -0.2869    0.0000 H   0  0  0  0  0
    6.0010    0.5600    0.0000 H   0  0  0  0  0
    5.1541    0.7869    0.0000 H   0  0  0  0  0
   10.3600   -5.2360    0.0000 H   0  0  0  0  0
   10.9800   -4.6160    0.0000 H   0  0  0  0  0
   10.3600   -3.9960    0.0000 H   0  0  0  0  0
    3.4030    2.4400    0.0000 H   0  0  0  0  0
    1.7879    2.6674    0.0000 H   0  0  0  0  0
    1.3894    3.3577    0.0000 H   0  0  0  0  0
    4.3426    3.3577    0.0000 H   0  0  0  0  0
    3.9441    2.6674    0.0000 H   0  0  0  0  0
    1.3894    4.1423    0.0000 H   0  0  0  0  0
    1.7879    4.8326    0.0000 H   0  0  0  0  0
    3.9441    4.8326    0.0000 H   0  0  0  0  0
    4.3426    4.1423    0.0000 H   0  0  0  0  0
    2.4675    5.2249    0.0000 H   0  0  0  0  0
    3.2646    5.2249    0.0000 H   0  0  0  0  0
    5.4641   -5.3700    0.0000 H   0  0  0  0  0
    8.4621   -0.3765    0.0000 H   0  0  0  0  0
    9.0407   -3.1222    0.0000 H   0  0  0  0  0
    4.0611   -2.9400    0.0000 H   0  0  0  0  0
   10.0473   -0.0425    0.0000 H   0  0  0  0  0
   10.6259   -2.7881    0.0000 H   0  0  0  0  0
   12.9828    0.5762    0.0000 H   0  0  0  0  0
   11.9763   -2.5035    0.0000 H   0  0  0  0  0
    4.0611   -4.5600    0.0000 H   0  0  0  0  0
   14.0647   -0.6296    0.0000 H   0  0  0  0  0
   13.5614   -2.1694    0.0000 H   0  0  0  0  0
  1 13  1  0  0  0
  1 24  1  0  0  0
  2 18  1  0  0  0
  2 24  1  0  0  0
  3 13  1  0  0  0
  3 25  1  0  0  0
  4 14  1  0  0  0
  4 26  1  0  0  0
  5 24  2  0  0  0
  6 25  2  0  0  0
  7 15  1  0  0  0
  7 26  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 46  1  0  0  0
  9 11  2  0  0  0
 10 27  2  0  0  0
 11 27  1  0  0  0
 12 26  2  0  0  0
 12 29  1  0  0  0
 13 16  1  0  0  0
 13 47  1  0  0  0
 14 17  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 30  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 17 55  1  0  0  0
 17 56  1  0  0  0
 17 57  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 58  1  0  0  0
 19 22  1  0  0  0
 19 61  1  0  0  0
 19 62  1  0  0  0
 20 21  1  0  0  0
 20 59  1  0  0  0
 20 60  1  0  0  0
 21 23  1  0  0  0
 21 63  1  0  0  0
 21 64  1  0  0  0
 22 23  1  0  0  0
 22 65  1  0  0  0
 22 66  1  0  0  0
 23 67  1  0  0  0
 23 68  1  0  0  0
 25 31  1  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 31  2  0  0  0
 29 35  2  0  0  0
 30 36  1  0  0  0
 30 37  2  0  0  0
 31 38  1  0  0  0
 32 33  1  0  0  0
 32 41  2  0  0  0
 33 34  1  0  0  0
 33 42  2  0  0  0
 34 39  1  0  0  0
 34 40  2  0  0  0
 35 43  1  0  0  0
 35 69  1  0  0  0
 36 39  2  0  0  0
 36 71  1  0  0  0
 37 40  1  0  0  0
 37 70  1  0  0  0
 38 43  2  0  0  0
 38 72  1  0  0  0
 39 74  1  0  0  0
 40 73  1  0  0  0
 41 44  1  0  0  0
 41 75  1  0  0  0
 42 45  1  0  0  0
 42 76  1  0  0  0
 43 77  1  0  0  0
 44 45  2  0  0  0
 44 78  1  0  0  0
 45 79  1  0  0  0
M  END
>  <ID>
123

>  <ID_CPDBAS_original>
239

>  <Chemical name>
Candesartan cilexetil

>  <CAS_RN>
145040-37-5

>  <TD50_Rat>
NP

$$$$
7768
 OpenBabel09110715422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.9749    0.0000 O   0  0  0  0  0
    3.6828   -0.7853    0.0000 N   0  0  0  0  0
    4.5838   -0.3514    0.0000 C   0  0  0  0  0
    4.8063    0.6235    0.0000 C   0  0  0  0  0
    4.1828    1.4053    0.0000 C   0  0  0  0  0
    3.1828    1.4053    0.0000 C   0  0  0  0  0
    2.5593    0.6235    0.0000 C   0  0  0  0  0
    2.7818   -0.3514    0.0000 C   0  0  0  0  0
    3.6828   -1.4053    0.0000 H   0  0  0  0  0
    4.7217   -0.9559    0.0000 H   0  0  0  0  0
    5.2038   -0.3514    0.0000 H   0  0  0  0  0
    5.3649    0.3545    0.0000 H   0  0  0  0  0
    5.1929    1.1082    0.0000 H   0  0  0  0  0
    4.0448    2.0098    0.0000 H   0  0  0  0  0
    4.7414    1.6743    0.0000 H   0  0  0  0  0
    3.3208    2.0098    0.0000 H   0  0  0  0  0
    2.6242    1.6743    0.0000 H   0  0  0  0  0
    2.1727    1.1082    0.0000 H   0  0  0  0  0
    2.0007    0.3545    0.0000 H   0  0  0  0  0
  1  8  2  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
M  END
>  <ID>
124

>  <ID_CPDBAS_original>
240

>  <Chemical name>
Caprolactam

>  <CAS_RN>
105-60-2

>  <TD50_Rat>
NP

$$$$
17038
 OpenBabel09110715422D

 27 28  0  0  0  0  0  0  0  0999 V2000
    5.8959   -0.9446    0.0000 Cl  0  0  0  0  0
    7.6279    0.0554    0.0000 Cl  0  0  0  0  0
    6.7619   -2.1767    0.0000 Cl  0  0  0  0  0
    8.2619   -1.3106    0.0000 Cl  0  0  0  0  0
    6.2619    0.4214    0.0000 S   0  0  0  0  0
    4.9889   -1.3338    0.0000 O   0  0  0  0  0
    4.9889    2.1767    0.0000 O   0  0  0  0  0
    5.2619    0.4214    0.0000 N   0  0  0  0  0
    6.7619   -0.4446    0.0000 C   0  0  0  0  0
    7.2619   -1.3106    0.0000 C   0  0  0  0  0
    3.7321   -0.0786    0.0000 C   0  0  0  0  0
    3.7321    0.9214    0.0000 C   0  0  0  0  0
    2.8660   -0.5786    0.0000 C   0  0  0  0  0
    2.8660    1.4214    0.0000 C   0  0  0  0  0
    4.6783    1.2261    0.0000 C   0  0  0  0  0
    4.6783   -0.3833    0.0000 C   0  0  0  0  0
    2.0000   -0.0786    0.0000 C   0  0  0  0  0
    2.0000    0.9214    0.0000 C   0  0  0  0  0
    7.5719   -1.8476    0.0000 H   0  0  0  0  0
    3.7977   -0.6951    0.0000 H   0  0  0  0  0
    3.7977    1.5379    0.0000 H   0  0  0  0  0
    2.4675   -1.0535    0.0000 H   0  0  0  0  0
    3.2646   -1.0535    0.0000 H   0  0  0  0  0
    3.2646    1.8964    0.0000 H   0  0  0  0  0
    2.4675    1.8964    0.0000 H   0  0  0  0  0
    1.4631   -0.3886    0.0000 H   0  0  0  0  0
    1.4631    1.2314    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  2  9  1  0  0  0
  3 10  1  0  0  0
  4 10  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  6 16  2  0  0  0
  7 15  2  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 16  1  0  0  0
 11 20  1  0  0  0
 12 14  1  0  0  0
 12 15  1  0  0  0
 12 21  1  0  0  0
 13 17  1  0  0  0
 13 22  1  0  0  0
 13 23  1  0  0  0
 14 18  1  0  0  0
 14 24  1  0  0  0
 14 25  1  0  0  0
 17 18  2  0  0  0
 17 26  1  0  0  0
 18 27  1  0  0  0
M  END
>  <ID>
125

>  <ID_CPDBAS_original>
242

>  <Chemical name>
Captafol

>  <CAS_RN>
2425-06-1

>  <TD50_Rat>
73.4

$$$$
6129
 OpenBabel09110715422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.7321   -0.5173    0.0000 O   0  0  0  0  0
    2.0000   -0.5173    0.0000 O   0  0  0  0  0
    2.8660   -2.0173    0.0000 N   0  0  0  0  0
    2.0000   -2.5173    0.0000 C   0  0  0  0  0
    2.8660   -1.0173    0.0000 C   0  0  0  0  0
    3.7321    0.4827    0.0000 C   0  0  0  0  0
    4.5981    0.9827    0.0000 C   0  0  0  0  0
    4.5981    1.9827    0.0000 C   0  0  0  0  0
    2.8660    0.9827    0.0000 C   0  0  0  0  0
    3.7321    2.4827    0.0000 C   0  0  0  0  0
    5.4920    0.4480    0.0000 C   0  0  0  0  0
    5.4920    2.5173    0.0000 C   0  0  0  0  0
    2.8660    1.9827    0.0000 C   0  0  0  0  0
    6.3981    0.9619    0.0000 C   0  0  0  0  0
    6.3981    2.0035    0.0000 C   0  0  0  0  0
    3.4030   -2.3273    0.0000 H   0  0  0  0  0
    1.6900   -1.9804    0.0000 H   0  0  0  0  0
    1.4631   -2.8273    0.0000 H   0  0  0  0  0
    2.3100   -3.0543    0.0000 H   0  0  0  0  0
    2.3291    0.6727    0.0000 H   0  0  0  0  0
    3.7321    3.1027    0.0000 H   0  0  0  0  0
    5.4848   -0.1720    0.0000 H   0  0  0  0  0
    5.4848    3.1373    0.0000 H   0  0  0  0  0
    2.3291    2.2927    0.0000 H   0  0  0  0  0
    6.9338    0.6498    0.0000 H   0  0  0  0  0
    6.9338    2.3156    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  6  1  0  0  0
  2  5  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 16  1  0  0  0
  4 17  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  6  7  1  0  0  0
  6  9  2  0  0  0
  7  8  1  0  0  0
  7 11  2  0  0  0
  8 10  1  0  0  0
  8 12  2  0  0  0
  9 13  1  0  0  0
  9 20  1  0  0  0
 10 13  2  0  0  0
 10 21  1  0  0  0
 11 14  1  0  0  0
 11 22  1  0  0  0
 12 15  1  0  0  0
 12 23  1  0  0  0
 13 24  1  0  0  0
 14 15  2  0  0  0
 14 25  1  0  0  0
 15 26  1  0  0  0
M  END
>  <ID>
126

>  <ID_CPDBAS_original>
247

>  <Chemical name>
Carbaryl

>  <CAS_RN>
63-25-2

>  <TD50_Rat>
14.1

$$$$
5943
 OpenBabel09110715422D

  5  4  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.5000    0.0000 Cl  0  0  0  0  0
    2.0000   -0.5000    0.0000 Cl  0  0  0  0  0
    2.3660    0.8660    0.0000 Cl  0  0  0  0  0
    3.3660   -0.8660    0.0000 Cl  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0
  1  5  1  0  0  0
  2  5  1  0  0  0
  3  5  1  0  0  0
  4  5  1  0  0  0
M  END
>  <ID>
127

>  <ID_CPDBAS_original>
250

>  <Chemical name>
Carbon tetrachloride

>  <CAS_RN>
56-23-5

>  <TD50_Rat>
2.29

$$$$
43256
 OpenBabel09110715422D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.5000    0.0000 O   0  0  0  0  0
    4.2690   -1.5000    0.0000 O   0  0  0  0  0
    6.0010    1.5000    0.0000 O   0  0  0  0  0
    3.4030   -1.0000    0.0000 O   0  0  0  0  0
    5.1350    0.0000    0.0000 N   0  0  0  0  0
    6.8671    0.0000    0.0000 N   0  0  0  0  0
    5.1350   -1.0000    0.0000 N   0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0
    3.4030   -0.0000    0.0000 C   0  0  0  0  0
    2.0000    0.1900    0.0000 H   0  0  0  0  0
    7.4040    0.3100    0.0000 H   0  0  0  0  0
    6.8671   -0.6200    0.0000 H   0  0  0  0  0
    4.6675    0.9749    0.0000 H   0  0  0  0  0
    3.8705    0.9749    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  1 11  1  0  0  0
  2  7  2  0  0  0
  3  9  2  0  0  0
  4 10  2  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  6  9  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  8 10  1  0  0  0
  8 14  1  0  0  0
  8 15  1  0  0  0
M  END
>  <ID>
128

>  <ID_CPDBAS_original>
251

>  <Chemical name>
Carboxymethylnitrosourea

>  <CAS_RN>
60391-92-6

>  <TD50_Rat>
4.31

$$$$
6488
 OpenBabel09110715422D

 25 24  0  0  0  0  0  0  0  0999 V2000
    4.2321   -1.1830    0.0000 Br  0  0  0  0  0
    6.3301    1.1830    0.0000 O   0  0  0  0  0
    4.5981    1.1830    0.0000 O   0  0  0  0  0
    5.4641   -0.3170    0.0000 N   0  0  0  0  0
    7.1962   -0.3170    0.0000 N   0  0  0  0  0
    3.7321   -0.3170    0.0000 C   0  0  0  0  0
    2.8660   -0.8170    0.0000 C   0  0  0  0  0
    3.2321    0.5490    0.0000 C   0  0  0  0  0
    2.0000   -0.3170    0.0000 C   0  0  0  0  0
    2.2321    0.5490    0.0000 C   0  0  0  0  0
    6.3301    0.1830    0.0000 C   0  0  0  0  0
    4.5981    0.1830    0.0000 C   0  0  0  0  0
    5.4641   -0.9370    0.0000 H   0  0  0  0  0
    7.7331   -0.0070    0.0000 H   0  0  0  0  0
    7.1962   -0.9370    0.0000 H   0  0  0  0  0
    2.4675   -1.2919    0.0000 H   0  0  0  0  0
    3.2646   -1.2919    0.0000 H   0  0  0  0  0
    3.8147    0.7611    0.0000 H   0  0  0  0  0
    3.1244    1.1596    0.0000 H   0  0  0  0  0
    2.3100    0.2199    0.0000 H   0  0  0  0  0
    1.4631   -0.0070    0.0000 H   0  0  0  0  0
    1.6900   -0.8539    0.0000 H   0  0  0  0  0
    2.2321    1.1690    0.0000 H   0  0  0  0  0
    1.6121    0.5490    0.0000 H   0  0  0  0  0
    2.2321   -0.0710    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  2 11  2  0  0  0
  3 12  2  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5 11  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 12  1  0  0  0
  7  9  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8 10  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
M  END
>  <ID>
129

>  <ID_CPDBAS_original>
252

>  <Chemical name>
Carbromal

>  <CAS_RN>
77-65-6

>  <TD50_Rat>
NP

$$$$
573
 OpenBabel09110715422D

 96 97  0  0  0  0  0  0  0  0999 V2000
    3.3660   -1.1160    0.0000 C   0  0  0  0  0
   21.5526    1.1160    0.0000 C   0  0  0  0  0
   20.5526    1.1160    0.0000 C   0  0  0  0  0
    2.3660   -1.1160    0.0000 C   0  0  0  0  0
   14.1244    1.2500    0.0000 C   0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0
   17.5885    1.2500    0.0000 C   0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0
   19.3205   -1.7500    0.0000 C   0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0
   21.0526    0.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
   21.9186   -0.2500    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0
   21.9186   -1.2500    0.0000 C   0  0  0  0  0
   21.0526   -1.7500    0.0000 C   0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0
   14.1244    0.2500    0.0000 C   0  0  0  0  0
   17.5885    0.2500    0.0000 C   0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0
   16.7224   -0.2500    0.0000 C   0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0
   13.2583   -0.2500    0.0000 C   0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0
   14.9904   -0.2500    0.0000 C   0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0
   15.8564    0.2500    0.0000 C   0  0  0  0  0
   12.3923    0.2500    0.0000 C   0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
   18.4545   -0.2500    0.0000 C   0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0
   19.3205    0.2500    0.0000 C   0  0  0  0  0
   20.1865   -1.2500    0.0000 C   0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0
   20.1865   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    1.8291   -0.8060    0.0000 H   0  0  0  0  0
    2.0560   -1.6530    0.0000 H   0  0  0  0  0
    2.9030   -1.4260    0.0000 H   0  0  0  0  0
   20.0156    0.8060    0.0000 H   0  0  0  0  0
   20.2426    1.6530    0.0000 H   0  0  0  0  0
   21.0895    1.4260    0.0000 H   0  0  0  0  0
   21.0156    1.4260    0.0000 H   0  0  0  0  0
   21.8626    1.6530    0.0000 H   0  0  0  0  0
   22.0895    0.8060    0.0000 H   0  0  0  0  0
    2.8291   -1.4260    0.0000 H   0  0  0  0  0
    3.6760   -1.6530    0.0000 H   0  0  0  0  0
    3.9030   -0.8060    0.0000 H   0  0  0  0  0
   14.7444    1.2500    0.0000 H   0  0  0  0  0
   14.1244    1.8700    0.0000 H   0  0  0  0  0
   13.5044    1.2500    0.0000 H   0  0  0  0  0
   10.4142   -1.2500    0.0000 H   0  0  0  0  0
    9.7942   -1.8700    0.0000 H   0  0  0  0  0
    9.1742   -1.2500    0.0000 H   0  0  0  0  0
   18.2085    1.2500    0.0000 H   0  0  0  0  0
   17.5885    1.8700    0.0000 H   0  0  0  0  0
   16.9685    1.2500    0.0000 H   0  0  0  0  0
    6.9501   -1.2500    0.0000 H   0  0  0  0  0
    6.3301   -1.8700    0.0000 H   0  0  0  0  0
    5.7101   -1.2500    0.0000 H   0  0  0  0  0
   19.0105   -1.2131    0.0000 H   0  0  0  0  0
   18.7836   -2.0600    0.0000 H   0  0  0  0  0
   19.6305   -2.2869    0.0000 H   0  0  0  0  0
    4.2881    2.2869    0.0000 H   0  0  0  0  0
    5.1350    2.0600    0.0000 H   0  0  0  0  0
    4.9081    1.2131    0.0000 H   0  0  0  0  0
   22.5292   -0.3577    0.0000 H   0  0  0  0  0
   22.1306    0.3326    0.0000 H   0  0  0  0  0
    1.7879   -0.3326    0.0000 H   0  0  0  0  0
    1.3894    0.3577    0.0000 H   0  0  0  0  0
    1.7879    1.8326    0.0000 H   0  0  0  0  0
    1.3894    1.1423    0.0000 H   0  0  0  0  0
   22.1306   -1.8326    0.0000 H   0  0  0  0  0
   22.5292   -1.1423    0.0000 H   0  0  0  0  0
    3.2646    2.2249    0.0000 H   0  0  0  0  0
    2.4675    2.2249    0.0000 H   0  0  0  0  0
   21.4511   -2.2249    0.0000 H   0  0  0  0  0
   20.6540   -2.2249    0.0000 H   0  0  0  0  0
    7.1962    0.8700    0.0000 H   0  0  0  0  0
   16.7224   -0.8700    0.0000 H   0  0  0  0  0
   10.6603    0.8700    0.0000 H   0  0  0  0  0
   13.2583   -0.8700    0.0000 H   0  0  0  0  0
   14.9904   -0.8700    0.0000 H   0  0  0  0  0
    8.9282    0.8700    0.0000 H   0  0  0  0  0
   15.8564    0.8700    0.0000 H   0  0  0  0  0
    8.0622   -0.8700    0.0000 H   0  0  0  0  0
   12.3923    0.8700    0.0000 H   0  0  0  0  0
   11.5263   -0.8700    0.0000 H   0  0  0  0  0
   18.4545   -0.8700    0.0000 H   0  0  0  0  0
    5.4641    0.8700    0.0000 H   0  0  0  0  0
   19.3205    0.8700    0.0000 H   0  0  0  0  0
    4.5981   -0.8700    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  2 11  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  2 49  1  0  0  0
  3 11  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4 12  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5 20  1  0  0  0
  5 53  1  0  0  0
  5 54  1  0  0  0
  5 55  1  0  0  0
  6 19  1  0  0  0
  6 56  1  0  0  0
  6 57  1  0  0  0
  6 58  1  0  0  0
  7 21  1  0  0  0
  7 59  1  0  0  0
  7 60  1  0  0  0
  7 61  1  0  0  0
  8 22  1  0  0  0
  8 62  1  0  0  0
  8 63  1  0  0  0
  8 64  1  0  0  0
  9 37  1  0  0  0
  9 65  1  0  0  0
  9 66  1  0  0  0
  9 67  1  0  0  0
 10 38  1  0  0  0
 10 68  1  0  0  0
 10 69  1  0  0  0
 10 70  1  0  0  0
 11 13  1  0  0  0
 11 39  1  0  0  0
 12 14  1  0  0  0
 12 40  1  0  0  0
 13 16  1  0  0  0
 13 71  1  0  0  0
 13 72  1  0  0  0
 14 15  1  0  0  0
 14 73  1  0  0  0
 14 74  1  0  0  0
 15 18  1  0  0  0
 15 75  1  0  0  0
 15 76  1  0  0  0
 16 17  1  0  0  0
 16 77  1  0  0  0
 16 78  1  0  0  0
 17 37  1  0  0  0
 17 81  1  0  0  0
 17 82  1  0  0  0
 18 38  1  0  0  0
 18 79  1  0  0  0
 18 80  1  0  0  0
 19 26  2  0  0  0
 19 27  1  0  0  0
 20 25  2  0  0  0
 20 28  1  0  0  0
 21 23  2  0  0  0
 21 34  1  0  0  0
 22 24  2  0  0  0
 22 33  1  0  0  0
 23 30  1  0  0  0
 23 84  1  0  0  0
 24 29  1  0  0  0
 24 83  1  0  0  0
 25 31  1  0  0  0
 25 86  1  0  0  0
 26 32  1  0  0  0
 26 85  1  0  0  0
 27 29  2  0  0  0
 27 88  1  0  0  0
 28 30  2  0  0  0
 28 87  1  0  0  0
 29 90  1  0  0  0
 30 89  1  0  0  0
 31 32  2  0  0  0
 31 91  1  0  0  0
 32 92  1  0  0  0
 33 35  2  0  0  0
 33 94  1  0  0  0
 34 36  2  0  0  0
 34 93  1  0  0  0
 35 40  1  0  0  0
 35 96  1  0  0  0
 36 39  1  0  0  0
 36 95  1  0  0  0
 37 39  2  0  0  0
 38 40  2  0  0  0
M  END
>  <ID>
130

>  <ID_CPDBAS_original>
253

>  <Chemical name>
beta-Carotene

>  <CAS_RN>
7235-40-7

>  <TD50_Rat>
NP

$$$$
289
 OpenBabel09110715422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.3450    0.0000 O   0  0  0  0  0
    4.2690    1.3450    0.0000 O   0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  0  0  0
    4.2690    0.3450    0.0000 C   0  0  0  0  0
    3.4030   -1.1550    0.0000 C   0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  0  0  0
    4.2690   -1.6550    0.0000 C   0  0  0  0  0
    5.1350   -1.1550    0.0000 C   0  0  0  0  0
    2.0000    0.0350    0.0000 H   0  0  0  0  0
    4.8059    1.6550    0.0000 H   0  0  0  0  0
    2.8660   -1.4650    0.0000 H   0  0  0  0  0
    5.6719    0.1550    0.0000 H   0  0  0  0  0
    4.2690   -2.2750    0.0000 H   0  0  0  0  0
    5.6719   -1.4650    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  9  1  0  0  0
  2  4  1  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  4  6  2  0  0  0
  5  7  1  0  0  0
  5 11  1  0  0  0
  6  8  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8 14  1  0  0  0
M  END
>  <ID>
131

>  <ID_CPDBAS_original>
257

>  <Chemical name>
Catechol

>  <CAS_RN>
120-80-9

>  <TD50_Rat>
84.7

$$$$
2663
 OpenBabel09110715422D

 60 60  0  0  0  0  0  0  0  0999 V2000
    7.1962    1.7500    0.0000 O   0  0  0  0  0
    5.4641    2.7500    0.0000 O   0  0  0  0  0
    9.7942   -1.7500    0.0000 O   0  0  0  0  0
    8.0622    3.2500    0.0000 O   0  0  0  0  0
   11.5263   -1.7500    0.0000 N   0  0  0  0  0
    3.7321    1.7500    0.0000 N   0  0  0  0  0
   10.6603   -0.2500    0.0000 N   0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0
   12.3923   -1.2500    0.0000 C   0  0  0  0  0
   11.5263   -2.7500    0.0000 C   0  0  0  0  0
    3.3660    0.3840    0.0000 C   0  0  0  0  0
    2.3660    2.1160    0.0000 C   0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0
   13.2583   -1.7500    0.0000 C   0  0  0  0  0
   12.3923   -3.2500    0.0000 C   0  0  0  0  0
    9.7942    3.2500    0.0000 C   0  0  0  0  0
   10.6603   -1.2500    0.0000 C   0  0  0  0  0
    8.9282    2.7500    0.0000 C   0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0
    4.9272    3.0600    0.0000 H   0  0  0  0  0
    3.7321    2.3700    0.0000 H   0  0  0  0  0
   11.1972    0.0600    0.0000 H   0  0  0  0  0
    6.0010    2.0600    0.0000 H   0  0  0  0  0
    6.7287    0.7751    0.0000 H   0  0  0  0  0
    5.9316    0.7751    0.0000 H   0  0  0  0  0
    4.9966    0.7751    0.0000 H   0  0  0  0  0
    4.1995    0.7751    0.0000 H   0  0  0  0  0
   10.9157   -2.6423    0.0000 H   0  0  0  0  0
   11.3142   -3.3326    0.0000 H   0  0  0  0  0
   12.7908   -0.7751    0.0000 H   0  0  0  0  0
   11.9938   -0.7751    0.0000 H   0  0  0  0  0
    3.9030    0.6940    0.0000 H   0  0  0  0  0
    3.6760   -0.1530    0.0000 H   0  0  0  0  0
    2.8291    0.0740    0.0000 H   0  0  0  0  0
    1.8291    1.8060    0.0000 H   0  0  0  0  0
    2.0560    2.6530    0.0000 H   0  0  0  0  0
    2.9030    2.4260    0.0000 H   0  0  0  0  0
    2.3100    0.2131    0.0000 H   0  0  0  0  0
    1.4631    0.4400    0.0000 H   0  0  0  0  0
    1.6900    1.2869    0.0000 H   0  0  0  0  0
   12.0823   -3.7869    0.0000 H   0  0  0  0  0
   13.5683   -1.2131    0.0000 H   0  0  0  0  0
   13.7953   -2.0600    0.0000 H   0  0  0  0  0
   12.9483   -2.2869    0.0000 H   0  0  0  0  0
   12.7023   -2.7131    0.0000 H   0  0  0  0  0
   12.9292   -3.5600    0.0000 H   0  0  0  0  0
    9.4842    3.7869    0.0000 H   0  0  0  0  0
   10.3312    3.5600    0.0000 H   0  0  0  0  0
   10.1042    2.7131    0.0000 H   0  0  0  0  0
   10.3312    1.5600    0.0000 H   0  0  0  0  0
    7.5252   -0.0600    0.0000 H   0  0  0  0  0
    8.9282   -0.8700    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  1 22  1  0  0  0
  2  9  1  0  0  0
  2 28  1  0  0  0
  3 20  2  0  0  0
  4 21  2  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  5 20  1  0  0  0
  6  8  1  0  0  0
  6 11  1  0  0  0
  6 29  1  0  0  0
  7 20  1  0  0  0
  7 23  1  0  0  0
  7 30  1  0  0  0
  8 14  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 31  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 17  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 18  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 49  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 21  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 19 57  1  0  0  0
 21 24  1  0  0  0
 22 24  2  0  0  0
 22 26  1  0  0  0
 23 25  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 59  1  0  0  0
 27 60  1  0  0  0
M  END
>  <ID>
132

>  <ID_CPDBAS_original>
259

>  <Chemical name>
Celiprolol

>  <CAS_RN>
56980-93-9

>  <TD50_Rat>
NP

$$$$
8630
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 Cl  0  0  0  0  0
    6.0010   -1.7500    0.0000 Cl  0  0  0  0  0
    5.1350    1.7500    0.0000 O   0  0  0  0  0
    3.4030    1.7500    0.0000 O   0  0  0  0  0
    2.5369   -1.7500    0.0000 N   0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0
    5.1350    2.3700    0.0000 H   0  0  0  0  0
    2.5369   -2.3700    0.0000 H   0  0  0  0  0
    2.0000   -1.4400    0.0000 H   0  0  0  0  0
    4.2690   -2.3700    0.0000 H   0  0  0  0  0
    5.6719    0.0600    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  2  8  1  0  0  0
  3  6  1  0  0  0
  3 13  1  0  0  0
  4  6  2  0  0  0
  5  9  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6 10  1  0  0  0
  7  9  1  0  0  0
  7 10  2  0  0  0
  8 11  1  0  0  0
  8 12  2  0  0  0
  9 11  2  0  0  0
 10 12  1  0  0  0
 11 16  1  0  0  0
 12 17  1  0  0  0
M  END
>  <ID>
133

>  <ID_CPDBAS_original>
262

>  <Chemical name>
Chloramben

>  <CAS_RN>
133-90-4

>  <TD50_Rat>
NP

$$$$
2708
 OpenBabel09110715422D

 38 38  0  0  0  0  0  0  0  0999 V2000
    2.8660    4.6550    0.0000 Cl  0  0  0  0  0
    6.3301    4.6550    0.0000 Cl  0  0  0  0  0
    2.8660   -4.3450    0.0000 O   0  0  0  0  0
    2.0000   -2.8450    0.0000 O   0  0  0  0  0
    4.5981    2.6550    0.0000 N   0  0  0  0  0
    5.4641    4.1550    0.0000 C   0  0  0  0  0
    3.7321    4.1550    0.0000 C   0  0  0  0  0
    5.4641    3.1550    0.0000 C   0  0  0  0  0
    3.7321    3.1550    0.0000 C   0  0  0  0  0
    3.7321   -1.8450    0.0000 C   0  0  0  0  0
    3.7321   -2.8450    0.0000 C   0  0  0  0  0
    4.5981   -1.3450    0.0000 C   0  0  0  0  0
    2.8660   -3.3450    0.0000 C   0  0  0  0  0
    4.5981    1.6550    0.0000 C   0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0
    3.7321    1.1550    0.0000 C   0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0
    3.7321    0.1550    0.0000 C   0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0
    2.3291   -4.6550    0.0000 H   0  0  0  0  0
    3.9441    4.7376    0.0000 H   0  0  0  0  0
    4.3426    4.0473    0.0000 H   0  0  0  0  0
    4.8535    4.0473    0.0000 H   0  0  0  0  0
    5.2520    4.7376    0.0000 H   0  0  0  0  0
    3.5200    2.5724    0.0000 H   0  0  0  0  0
    3.1215    3.2627    0.0000 H   0  0  0  0  0
    6.0747    3.2627    0.0000 H   0  0  0  0  0
    5.6762    2.5724    0.0000 H   0  0  0  0  0
    3.5200   -1.2624    0.0000 H   0  0  0  0  0
    3.1215   -1.9527    0.0000 H   0  0  0  0  0
    4.3426   -2.7373    0.0000 H   0  0  0  0  0
    3.9441   -3.4276    0.0000 H   0  0  0  0  0
    5.2087   -1.2373    0.0000 H   0  0  0  0  0
    4.8101   -1.9276    0.0000 H   0  0  0  0  0
    3.1951    1.4650    0.0000 H   0  0  0  0  0
    6.0010    1.4650    0.0000 H   0  0  0  0  0
    6.0010   -0.1550    0.0000 H   0  0  0  0  0
    3.1951   -0.1550    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  2  6  1  0  0  0
  3 13  1  0  0  0
  3 20  1  0  0  0
  4 13  2  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  5 14  1  0  0  0
  6  8  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  7  9  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 13  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 15  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 14 16  2  0  0  0
 14 17  1  0  0  0
 15 18  2  0  0  0
 15 19  1  0  0  0
 16 18  1  0  0  0
 16 35  1  0  0  0
 17 19  2  0  0  0
 17 36  1  0  0  0
 18 38  1  0  0  0
 19 37  1  0  0  0
M  END
>  <ID>
134

>  <ID_CPDBAS_original>
263

>  <Chemical name>
Chlorambucil

>  <CAS_RN>
305-03-3

>  <TD50_Rat>
0.896

$$$$
5959
 OpenBabel09110715422D

 32 32  0  0  0  0  0  0  0  0999 V2000
    4.2690    4.0000    0.0000 Cl  0  0  0  0  0
    6.0010    4.0000    0.0000 Cl  0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0
    6.0010    1.0000    0.0000 O   0  0  0  0  0
    4.2690   -4.0000    0.0000 O   0  0  0  0  0
    6.0010    2.0000    0.0000 O   0  0  0  0  0
    2.5369   -4.0000    0.0000 O   0  5  0  0  0
    3.4030   -3.5000    0.0000 N   0  3  0  0  0
    4.2690    2.0000    0.0000 N   0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0
    2.5369   -2.0000    0.0000 C   0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0
    2.5369   -1.0000    0.0000 C   0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0
    6.5380    0.6900    0.0000 H   0  0  0  0  0
    3.7321    2.3100    0.0000 H   0  0  0  0  0
    4.8059    1.3100    0.0000 H   0  0  0  0  0
    5.1350    4.1200    0.0000 H   0  0  0  0  0
    3.4030    1.1200    0.0000 H   0  0  0  0  0
    4.7365    0.0251    0.0000 H   0  0  0  0  0
    5.5335    0.0251    0.0000 H   0  0  0  0  0
    2.0000   -2.3100    0.0000 H   0  0  0  0  0
    4.8059   -2.3100    0.0000 H   0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0
    4.8059   -0.6900    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  2 11  1  0  0  0
 12  3  1  1  0  0
  3 21  1  0  0  0
  4 13  1  0  0  0
  4 22  1  0  0  0
  5  8  2  0  0  0
  6 14  2  0  0  0
  7  8  1  0  0  0
  8 15  1  0  0  0
 10  9  1  6  0  0
  9 14  1  0  0  0
  9 23  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 10 24  1  0  0  0
 11 14  1  0  0  0
 11 25  1  0  0  0
 12 16  1  0  0  0
 12 26  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 15 17  2  0  0  0
 15 18  1  0  0  0
 16 19  2  0  0  0
 16 20  1  0  0  0
 17 19  1  0  0  0
 17 30  1  0  0  0
 18 20  2  0  0  0
 18 29  1  0  0  0
 19 32  1  0  0  0
 20 31  1  0  0  0
M  END
>  <ID>
135

>  <ID_CPDBAS_original>
265

>  <Chemical name>
Chloramphenicol

>  <CAS_RN>
56-75-7

>  <TD50_Rat>
NP

$$$$
5993
 OpenBabel09110715422D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.7997    2.8293    0.0000 Cl  0  0  0  0  0
    4.7816    2.2415    0.0000 Cl  0  0  0  0  0
    5.9141   -1.0797    0.0000 Cl  0  0  0  0  0
    6.6906    1.8181    0.0000 Cl  0  0  0  0  0
    3.9800   -2.8293    0.0000 Cl  0  0  0  0  0
    2.0000   -1.9457    0.0000 Cl  0  0  0  0  0
    8.5049   -1.7386    0.0000 Cl  0  0  0  0  0
    9.1297    0.5933    0.0000 Cl  0  0  0  0  0
    5.6952    1.8348    0.0000 C   0  0  0  0  0
    6.1729   -0.1138    0.0000 C   0  0  0  0  0
    6.4318    0.8522    0.0000 C   0  0  0  0  0
    3.7738   -1.8508    0.0000 C   0  0  0  0  0
    2.8660   -1.4457    0.0000 C   0  0  0  0  0
    4.4409   -1.1138    0.0000 C   0  0  0  0  0
    3.9409   -0.2477    0.0000 C   0  0  0  0  0
    2.9691   -0.4569    0.0000 C   0  0  0  0  0
    8.0049   -0.8726    0.0000 C   0  0  0  0  0
    8.2637    0.0933    0.0000 C   0  0  0  0  0
    3.2915   -2.2403    0.0000 H   0  0  0  0  0
    2.8982   -2.0648    0.0000 H   0  0  0  0  0
    4.8304   -1.5961    0.0000 H   0  0  0  0  0
    3.7494    0.3420    0.0000 H   0  0  0  0  0
    2.9030    0.1595    0.0000 H   0  0  0  0  0
    2.3491   -0.4578    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  2  9  1  0  0  0
  3 10  1  0  0  0
  4 11  1  0  0  0
  5 12  1  0  0  0
  6 13  1  0  0  0
  7 17  1  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 10 14  1  0  0  0
 10 17  1  0  0  0
 11 15  1  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 19  1  0  0  0
 13 16  1  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
 14 21  1  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 16 23  1  0  0  0
 16 24  1  0  0  0
 17 18  2  0  0  0
M  END
>  <ID>
136

>  <ID_CPDBAS_original>
267

>  <Chemical name>
Chlordane (analytical grade)

>  <CAS_RN>
57-74-9

>  <TD50_Rat>
NP

$$$$
8266
 OpenBabel09110715422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.6643    2.2956    0.0000 Cl  0  0  0  0  0
    5.6824    2.8833    0.0000 Cl  0  0  0  0  0
    5.7969   -1.0256    0.0000 Cl  0  0  0  0  0
    6.5733    1.8721    0.0000 Cl  0  0  0  0  0
    8.3876   -1.6846    0.0000 Cl  0  0  0  0  0
    9.0125    0.6474    0.0000 Cl  0  0  0  0  0
    2.5989    1.0310    0.0000 O   0  0  0  0  0
    3.0989   -2.2845    0.0000 O   0  0  0  0  0
    2.1506   -0.6420    0.0000 O   0  0  0  0  0
    4.7719   -2.7328    0.0000 O   0  0  0  0  0
    5.5779    1.8888    0.0000 C   0  0  0  0  0
    6.3145    0.9062    0.0000 C   0  0  0  0  0
    6.0557   -0.0597    0.0000 C   0  0  0  0  0
    3.8236   -0.1937    0.0000 C   0  0  0  0  0
    4.3236   -1.0597    0.0000 C   0  0  0  0  0
    2.8577    0.0651    0.0000 C   0  0  0  0  0
    4.0648   -2.0256    0.0000 C   0  0  0  0  0
    7.8876   -0.8185    0.0000 C   0  0  0  0  0
    8.1464    0.1474    0.0000 C   0  0  0  0  0
    2.9384   -2.8833    0.0000 H   0  0  0  0  0
    2.0000    1.1915    0.0000 H   0  0  0  0  0
    4.8155   -1.4372    0.0000 H   0  0  0  0  0
    3.7759    0.4245    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  2 11  1  0  0  0
  3 13  1  0  0  0
  4 12  1  0  0  0
  5 18  1  0  0  0
  6 19  1  0  0  0
  7 16  1  0  0  0
  7 21  1  0  0  0
  8 17  1  0  0  0
  8 20  1  0  0  0
  9 16  2  0  0  0
 10 17  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 12 14  1  0  0  0
 12 19  1  0  0  0
 13 15  1  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 23  1  0  0  0
 15 17  1  0  0  0
 15 22  1  0  0  0
 18 19  2  0  0  0
M  END
>  <ID>
137

>  <ID_CPDBAS_original>
268

>  <Chemical name>
Chlorendic acid

>  <CAS_RN>
115-28-6

>  <TD50_Rat>
40.8

$$$$
7578
 OpenBabel09110715422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.3301    3.1550    0.0000 Cl  0  0  0  0  0
    2.8660    1.1550    0.0000 O   0  0  0  0  0
    2.8660   -2.8450    0.0000 N   0  0  0  0  0
    5.4641    2.6550    0.0000 C   0  0  0  0  0
    3.7321    1.6550    0.0000 C   0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0
    2.8660   -1.8450    0.0000 C   0  0  0  0  0
    5.4641    1.6550    0.0000 C   0  0  0  0  0
    4.5981    3.1550    0.0000 C   0  0  0  0  0
    4.5981    1.1550    0.0000 C   0  0  0  0  0
    3.7321    2.6550    0.0000 C   0  0  0  0  0
    3.7321   -0.3450    0.0000 C   0  0  0  0  0
    2.0000   -0.3450    0.0000 C   0  0  0  0  0
    2.0000   -1.3450    0.0000 C   0  0  0  0  0
    3.7321   -1.3450    0.0000 C   0  0  0  0  0
    2.3291   -3.1550    0.0000 H   0  0  0  0  0
    3.4030   -3.1550    0.0000 H   0  0  0  0  0
    6.0010    1.3450    0.0000 H   0  0  0  0  0
    4.5981    3.7750    0.0000 H   0  0  0  0  0
    4.5981    0.5350    0.0000 H   0  0  0  0  0
    3.1951    2.9650    0.0000 H   0  0  0  0  0
    4.2690   -0.0350    0.0000 H   0  0  0  0  0
    1.4631   -0.0350    0.0000 H   0  0  0  0  0
    4.2690   -1.6550    0.0000 H   0  0  0  0  0
    1.4631   -1.6550    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  3  7  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  4  8  1  0  0  0
  4  9  2  0  0  0
  5 10  1  0  0  0
  5 11  2  0  0  0
  6 12  1  0  0  0
  6 13  2  0  0  0
  7 14  2  0  0  0
  7 15  1  0  0  0
  8 10  2  0  0  0
  8 18  1  0  0  0
  9 11  1  0  0  0
  9 19  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 12 15  2  0  0  0
 12 22  1  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 14 25  1  0  0  0
 15 24  1  0  0  0
M  END
>  <ID>
138

>  <ID_CPDBAS_original>
275

>  <Chemical name>
4-Chloro-4'-aminodiphenylether

>  <CAS_RN>
101-79-1

>  <TD50_Rat>
37.6

$$$$
53665
 OpenBabel09110715422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.3548    1.9239    0.0000 Cl  0  0  0  0  0
    5.0868    1.9239    0.0000 Cl  0  0  0  0  0
    5.9809    0.1452    0.0000 Cl  0  0  0  0  0
    2.4607    0.1452    0.0000 O   0  0  0  0  0
    3.7208   -1.1149    0.0000 O   0  0  0  0  0
    5.3086   -1.9239    0.0000 O   0  0  0  0  0
    4.2208    1.4239    0.0000 C   0  0  0  0  0
    3.4118   -0.1639    0.0000 C   0  0  0  0  0
    4.7208   -1.1149    0.0000 C   0  0  0  0  0
    4.2208    0.4239    0.0000 C   0  0  0  0  0
    5.0298   -0.1639    0.0000 C   0  0  0  0  0
    2.0000   -0.2697    0.0000 H   0  0  0  0  0
    4.2208    2.0439    0.0000 H   0  0  0  0  0
    3.3148    0.4485    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  2  7  1  0  0  0
  3 11  1  0  0  0
  4  8  1  0  0  0
  4 12  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  6  9  2  0  0  0
  7 10  1  0  0  0
  7 13  1  0  0  0
  8 10  1  0  0  0
  8 14  1  0  0  0
  9 11  1  0  0  0
 10 11  2  0  0  0
M  END
>  <ID>
139

>  <ID_CPDBAS_original>
276

>  <Chemical name>
3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone(MX)

>  <CAS_RN>
77439-76-0

>  <TD50_Rat>
0.583

$$$$
32335
 OpenBabel09110715422D

 39 40  0  0  0  0  0  0  0  0999 V2000
    5.1350   -3.5000    0.0000 Cl  0  0  0  0  0
    5.1350    0.5000    0.0000 S   0  0  0  0  0
    2.5369   -2.0000    0.0000 O   0  0  0  0  0
    4.1350    0.5000    0.0000 O   0  0  0  0  0
    6.1350    0.5000    0.0000 O   0  0  0  0  0
    3.4030   -3.5000    0.0000 O   0  0  0  0  0
    5.1350    1.5000    0.0000 N   0  0  0  0  0
    6.8671    3.5000    0.0000 C   0  0  0  0  0
    3.4030    3.5000    0.0000 C   0  0  0  0  0
    4.2690    3.0000    0.0000 C   0  0  0  0  0
    6.0010    3.0000    0.0000 C   0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0
    2.0000   -2.3100    0.0000 H   0  0  0  0  0
    3.7130    4.0369    0.0000 H   0  0  0  0  0
    6.5571    4.0369    0.0000 H   0  0  0  0  0
    7.4040    3.8100    0.0000 H   0  0  0  0  0
    7.1771    2.9631    0.0000 H   0  0  0  0  0
    3.0930    2.9631    0.0000 H   0  0  0  0  0
    2.8660    3.8100    0.0000 H   0  0  0  0  0
    4.2690    3.6200    0.0000 H   0  0  0  0  0
    6.5380    2.6900    0.0000 H   0  0  0  0  0
    3.6584    2.1077    0.0000 H   0  0  0  0  0
    4.0569    1.4174    0.0000 H   0  0  0  0  0
    6.2131    1.4174    0.0000 H   0  0  0  0  0
    6.6116    2.1077    0.0000 H   0  0  0  0  0
    5.5335    3.9749    0.0000 H   0  0  0  0  0
    4.7365    3.9749    0.0000 H   0  0  0  0  0
    3.7321   -0.6900    0.0000 H   0  0  0  0  0
    6.5380   -2.3100    0.0000 H   0  0  0  0  0
    6.5380   -0.6900    0.0000 H   0  0  0  0  0
  1 16  1  0  0  0
  2  4  2  0  0  0
  2  5  2  0  0  0
  2  7  1  0  0  0
  2 17  1  0  0  0
  3 15  1  0  0  0
  3 22  1  0  0  0
  6 15  2  0  0  0
  7 12  1  0  0  0
  7 13  1  0  0  0
 11  8  1  6  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
 10  9  1  6  0  0
  9 23  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 13  1  0  0  0
 10 14  1  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 30  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 18  1  0  0  0
 16 18  2  0  0  0
 16 20  1  0  0  0
 17 19  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 20 38  1  0  0  0
 21 39  1  0  0  0
M  END
>  <ID>
140

>  <ID_CPDBAS_original>
277

>  <Chemical name>
2-Chloro-5-(3,5-dimethylpiperidinosulphonyl)benzoic acid

>  <CAS_RN>
37087-94-8

>  <TD50_Rat>
4.85

$$$$
6
 OpenBabel09110715422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.7500    0.0000 Cl  0  0  0  0  0
    2.8660    2.2500    0.0000 O   0  0  0  0  0
    6.3301   -0.7500    0.0000 O   0  0  0  0  0
    4.5981    2.2500    0.0000 O   0  5  0  0  0
    5.4641   -2.2500    0.0000 O   0  5  0  0  0
    3.7321    1.7500    0.0000 N   0  3  0  0  0
    5.4641   -1.2500    0.0000 N   0  3  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    5.1350    0.5600    0.0000 H   0  0  0  0  0
    2.3291   -1.0600    0.0000 H   0  0  0  0  0
    3.7321   -1.8700    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  2  6  2  0  0  0
  3  7  2  0  0  0
  4  6  1  0  0  0
  5  7  1  0  0  0
  6  9  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 11  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 15  1  0  0  0
 13 16  1  0  0  0
M  END
>  <ID>
141

>  <ID_CPDBAS_original>
278

>  <Chemical name>
Dinitrochlorobenzene

>  <CAS_RN>
97-00-7

>  <TD50_Rat>
NP

$$$$
6945
 OpenBabel09110715422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 Cl  0  0  0  0  0
    2.8660    1.7500    0.0000 O   0  0  0  0  0
    4.5981    1.7500    0.0000 O   0  5  0  0  0
    3.7321    1.2500    0.0000 N   0  3  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0
    2.3291   -1.5600    0.0000 H   0  0  0  0  0
    5.1350    0.0600    0.0000 H   0  0  0  0  0
    3.7321   -2.3700    0.0000 H   0  0  0  0  0
    5.1350   -1.5600    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  6  8  2  0  0  0
  7  9  1  0  0  0
  7 11  1  0  0  0
  8 10  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 14  1  0  0  0
M  END
>  <ID>
142

>  <ID_CPDBAS_original>
280

>  <Chemical name>
2-Chloronitrobenzene

>  <CAS_RN>
88-73-3

>  <TD50_Rat>
NP

$$$$
7474
 OpenBabel09110715422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8660   -2.2500    0.0000 Cl  0  0  0  0  0
    2.0000    2.2500    0.0000 O   0  0  0  0  0
    3.7321    2.2500    0.0000 O   0  5  0  0  0
    2.8660    1.7500    0.0000 N   0  3  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0
    4.2690   -1.0600    0.0000 H   0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0
    4.2690    0.5600    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  5  7  1  0  0  0
  5  8  2  0  0  0
  6  9  1  0  0  0
  6 10  2  0  0  0
  7  9  2  0  0  0
  7 11  1  0  0  0
  8 10  1  0  0  0
  8 12  1  0  0  0
  9 13  1  0  0  0
 10 14  1  0  0  0
M  END
>  <ID>
143

>  <ID_CPDBAS_original>
281

>  <Chemical name>
4-Chloronitrobenzene

>  <CAS_RN>
100-00-5

>  <TD50_Rat>
NP

$$$$
21209
 OpenBabel09110715422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.6550    0.0000 Cl  0  0  0  0  0
    3.7321    1.6550    0.0000 N   0  0  0  0  0
    5.4641   -1.3450    0.0000 N   0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0
    3.7321    0.6550    0.0000 C   0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  0  0  0
    3.7321   -1.3450    0.0000 C   0  0  0  0  0
    4.2690    1.9650    0.0000 H   0  0  0  0  0
    3.1951    1.9650    0.0000 H   0  0  0  0  0
    5.4641   -1.9650    0.0000 H   0  0  0  0  0
    6.0010   -1.0350    0.0000 H   0  0  0  0  0
    5.1350    0.4650    0.0000 H   0  0  0  0  0
    2.3291   -1.1550    0.0000 H   0  0  0  0  0
    3.7321   -1.9650    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  5  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  6  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  7  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7 14  1  0  0  0
  8  9  2  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
M  END
>  <ID>
144

>  <ID_CPDBAS_original>
282

>  <Chemical name>
4-Chloro-m-phenylenediamine

>  <CAS_RN>
5131-60-2

>  <TD50_Rat>
315

$$$$
7263
 OpenBabel09110715422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0010   -1.6550    0.0000 Cl  0  0  0  0  0
    4.2690    1.3450    0.0000 N   0  0  0  0  0
    2.5369    0.3450    0.0000 N   0  0  0  0  0
    5.1350   -1.1550    0.0000 C   0  0  0  0  0
    4.2690    0.3450    0.0000 C   0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  0  0  0
    4.2690   -1.6550    0.0000 C   0  0  0  0  0
    3.4030   -1.1550    0.0000 C   0  0  0  0  0
    4.8059    1.6550    0.0000 H   0  0  0  0  0
    3.7321    1.6550    0.0000 H   0  0  0  0  0
    2.0000    0.0350    0.0000 H   0  0  0  0  0
    2.5369    0.9650    0.0000 H   0  0  0  0  0
    5.6719    0.1550    0.0000 H   0  0  0  0  0
    4.2690   -2.2750    0.0000 H   0  0  0  0  0
    2.8660   -1.4650    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  5  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  6  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  7  2  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6  9  1  0  0  0
  7 14  1  0  0  0
  8  9  2  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
M  END
>  <ID>
145

>  <ID_CPDBAS_original>
283

>  <Chemical name>
4-Chloro-o-phenylenediamine

>  <CAS_RN>
95-83-0

>  <TD50_Rat>
214

$$$$
7255
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.1550    0.0000 Cl  0  0  0  0  0
    3.7321    1.8450    0.0000 N   0  0  0  0  0
    3.7321   -2.1550    0.0000 C   0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0
    3.7321    0.8450    0.0000 C   0  0  0  0  0
    3.7321   -1.1550    0.0000 C   0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0
    4.2690    2.1550    0.0000 H   0  0  0  0  0
    3.1951    2.1550    0.0000 H   0  0  0  0  0
    3.1121   -2.1550    0.0000 H   0  0  0  0  0
    3.7321   -2.7750    0.0000 H   0  0  0  0  0
    4.3521   -2.1550    0.0000 H   0  0  0  0  0
    2.3291    0.6550    0.0000 H   0  0  0  0  0
    5.1350    0.6550    0.0000 H   0  0  0  0  0
    5.1350   -0.9650    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  5  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  6  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  6  2  0  0  0
  4  7  1  0  0  0
  5  7  2  0  0  0
  5  8  1  0  0  0
  6  9  1  0  0  0
  7 15  1  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
M  END
>  <ID>
146

>  <ID_CPDBAS_original>
286

>  <Chemical name>
3-Chloro-p-toluidine

>  <CAS_RN>
95-74-9

>  <TD50_Rat>
NP

$$$$
7260
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.4641   -1.6550    0.0000 Cl  0  0  0  0  0
    3.7321    1.3450    0.0000 N   0  0  0  0  0
    2.0000    0.3450    0.0000 C   0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0
    3.7321    0.3450    0.0000 C   0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0
    3.7321   -1.6550    0.0000 C   0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0
    4.2690    1.6550    0.0000 H   0  0  0  0  0
    3.1951    1.6550    0.0000 H   0  0  0  0  0
    2.3100    0.8819    0.0000 H   0  0  0  0  0
    1.4631    0.6550    0.0000 H   0  0  0  0  0
    1.6900   -0.1919    0.0000 H   0  0  0  0  0
    5.1350    0.1550    0.0000 H   0  0  0  0  0
    3.7321   -2.2750    0.0000 H   0  0  0  0  0
    2.3291   -1.4650    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  5  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  6  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  7  2  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6  9  1  0  0  0
  7 15  1  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
M  END
>  <ID>
147

>  <ID_CPDBAS_original>
287

>  <Chemical name>
5-Chloro-o-toluidine

>  <CAS_RN>
95-79-4

>  <TD50_Rat>
NP

$$$$
6408
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.0000    0.0000 Cl  0  0  0  0  0
    2.0000   -0.5000    0.0000 F   0  0  0  0  0
    2.3660    0.8660    0.0000 F   0  0  0  0  0
    3.3660   -0.8660    0.0000 F   0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    4.1306    0.9749    0.0000 H   0  0  0  0  0
    3.3335    0.9749    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  2  5  1  0  0  0
  3  5  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
M  END
>  <ID>
148

>  <ID_CPDBAS_original>
289

>  <Chemical name>
2-Chloro-1,1,1-trifluoroethane

>  <CAS_RN>
75-88-7

>  <TD50_Rat>
87.3

$$$$
5694
 OpenBabel09110715422D

 35 36  0  0  0  0  0  0  0  0999 V2000
    6.3301    2.0000    0.0000 Cl  0  0  0  0  0
    8.0622   -1.0000    0.0000 S   0  0  0  0  0
   10.6603   -0.5000    0.0000 O   0  0  0  0  0
    9.7942   -2.0000    0.0000 O   0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0
    7.1962    0.5000    0.0000 N   0  0  0  0  0
    6.3301   -1.0000    0.0000 N   0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0
    9.7942   -1.0000    0.0000 C   0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0
   11.1972   -0.8100    0.0000 H   0  0  0  0  0
    4.5981   -1.6200    0.0000 H   0  0  0  0  0
    9.3267   -0.0251    0.0000 H   0  0  0  0  0
    8.5297   -0.0251    0.0000 H   0  0  0  0  0
    4.9081    0.4631    0.0000 H   0  0  0  0  0
    5.1350    1.3100    0.0000 H   0  0  0  0  0
    4.2881    1.5369    0.0000 H   0  0  0  0  0
    2.8660    2.6200    0.0000 H   0  0  0  0  0
    2.2460    2.0000    0.0000 H   0  0  0  0  0
    3.4860    2.0000    0.0000 H   0  0  0  0  0
    4.9272    0.8100    0.0000 H   0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0
  1 13  1  0  0  0
  2  8  1  0  0  0
  2 12  1  0  0  0
  3 11  1  0  0  0
  3 22  1  0  0  0
  4 11  2  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  5 23  1  0  0  0
  6 12  1  0  0  0
  6 13  2  0  0  0
  7 12  2  0  0  0
  7 14  1  0  0  0
  8 11  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 16  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 17  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 13 18  1  0  0  0
 14 18  2  0  0  0
 15 16  1  0  0  0
 15 19  2  0  0  0
 16 17  2  0  0  0
 17 20  1  0  0  0
 18 32  1  0  0  0
 19 21  1  0  0  0
 19 33  1  0  0  0
 20 21  2  0  0  0
 20 34  1  0  0  0
 21 35  1  0  0  0
M  END
>  <ID>
149

>  <ID_CPDBAS_original>
290

>  <Chemical name>
(4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio) acetic acid (WY-14643)

>  <CAS_RN>
50892-23-4

>  <TD50_Rat>
4.36

$$$$
68851
 OpenBabel09110715422D

 43 44  0  0  0  0  0  0  0  0999 V2000
    6.3301    2.0000    0.0000 Cl  0  0  0  0  0
    8.0622   -1.0000    0.0000 S   0  0  0  0  0
   13.2583   -1.0000    0.0000 O   0  0  0  0  0
    9.7942   -2.0000    0.0000 O   0  0  0  0  0
   10.6603   -0.5000    0.0000 N   0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0
    7.1962    0.5000    0.0000 N   0  0  0  0  0
    6.3301   -1.0000    0.0000 N   0  0  0  0  0
   12.3923   -0.5000    0.0000 C   0  0  0  0  0
   11.5263   -1.0000    0.0000 C   0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0
    9.7942   -1.0000    0.0000 C   0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0
   13.7953   -0.6900    0.0000 H   0  0  0  0  0
   10.6603    0.1200    0.0000 H   0  0  0  0  0
    4.5981   -1.6200    0.0000 H   0  0  0  0  0
   11.9938   -0.0251    0.0000 H   0  0  0  0  0
   12.7908   -0.0251    0.0000 H   0  0  0  0  0
   11.1278   -1.4749    0.0000 H   0  0  0  0  0
   11.9248   -1.4749    0.0000 H   0  0  0  0  0
    8.5297   -0.0251    0.0000 H   0  0  0  0  0
    9.3267   -0.0251    0.0000 H   0  0  0  0  0
    4.9081    0.4631    0.0000 H   0  0  0  0  0
    5.1350    1.3100    0.0000 H   0  0  0  0  0
    4.2881    1.5369    0.0000 H   0  0  0  0  0
    3.4860    2.0000    0.0000 H   0  0  0  0  0
    2.2460    2.0000    0.0000 H   0  0  0  0  0
    2.8660    2.6200    0.0000 H   0  0  0  0  0
    4.9272    0.8100    0.0000 H   0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0
  1 16  1  0  0  0
  2 11  1  0  0  0
  2 15  1  0  0  0
  3  9  1  0  0  0
  3 25  1  0  0  0
  4 14  2  0  0  0
  5 10  1  0  0  0
  5 14  1  0  0  0
  5 26  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  6 27  1  0  0  0
  7 15  1  0  0  0
  7 16  2  0  0  0
  8 15  2  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 14  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 19  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 20  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 16 21  1  0  0  0
 17 21  2  0  0  0
 18 19  1  0  0  0
 18 22  2  0  0  0
 19 20  2  0  0  0
 20 23  1  0  0  0
 21 40  1  0  0  0
 22 24  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
M  END
>  <ID>
150

>  <ID_CPDBAS_original>
291

>  <Chemical name>
4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio(N-beta-hydroxyethyl)acetamide

>  <CAS_RN>
65089-17-0

>  <TD50_Rat>
6.49

$$$$
10757
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.7321    2.2500    0.0000 Cl  0  0  0  0  0
    2.0000    1.2500    0.0000 O   0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0
    3.9441    0.6674    0.0000 H   0  0  0  0  0
    4.3426    1.3577    0.0000 H   0  0  0  0  0
    4.2690   -0.4400    0.0000 H   0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6  8  1  0  0  0
  6 13  1  0  0  0
  7  9  2  0  0  0
  7 14  1  0  0  0
  8 10  2  0  0  0
  8 15  1  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 17  1  0  0  0
M  END
>  <ID>
151

>  <ID_CPDBAS_original>
293

>  <Chemical name>
2-Chloroacetophenone (CN)

>  <CAS_RN>
532-27-4

>  <TD50_Rat>
NP

$$$$
8805
 OpenBabel09110715422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.0000   -3.5000    0.0000 Cl  0  0  0  0  0
    4.5981    2.0000    0.0000 O   0  0  0  0  0
    3.7321   -2.5000    0.0000 O   0  0  0  0  0
    2.8660    2.0000    0.0000 N   0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0
    3.7321    3.5000    0.0000 C   0  0  0  0  0
    3.7321    2.5000    0.0000 C   0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    2.3291    2.3100    0.0000 H   0  0  0  0  0
    1.7879   -1.9174    0.0000 H   0  0  0  0  0
    1.3894   -2.6077    0.0000 H   0  0  0  0  0
    3.7321    4.1200    0.0000 H   0  0  0  0  0
    3.1121    3.5000    0.0000 H   0  0  0  0  0
    4.3521    3.5000    0.0000 H   0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0
    4.2690   -0.8100    0.0000 H   0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  2  7  2  0  0  0
  3  8  2  0  0  0
  4  7  1  0  0  0
  4  9  1  0  0  0
  4 15  1  0  0  0
  5  8  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  8 10  1  0  0  0
  9 11  2  0  0  0
  9 12  1  0  0  0
 10 13  2  0  0  0
 10 14  1  0  0  0
 11 13  1  0  0  0
 11 22  1  0  0  0
 12 14  2  0  0  0
 12 21  1  0  0  0
 13 24  1  0  0  0
 14 23  1  0  0  0
M  END
>  <ID>
152

>  <ID_CPDBAS_original>
294

>  <Chemical name>
4-(Chloroacetyl)acetanilide

>  <CAS_RN>
140-49-8

>  <TD50_Rat>
NP

$$$$
7812
 OpenBabel09110715422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8660   -2.1550    0.0000 Cl  0  0  0  0  0
    2.8660    1.8450    0.0000 N   0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0
    2.0000   -0.6550    0.0000 C   0  0  0  0  0
    3.7321   -0.6550    0.0000 C   0  0  0  0  0
    2.0000    0.3450    0.0000 C   0  0  0  0  0
    3.7321    0.3450    0.0000 C   0  0  0  0  0
    3.4030    2.1550    0.0000 H   0  0  0  0  0
    2.3291    2.1550    0.0000 H   0  0  0  0  0
    1.4631   -0.9650    0.0000 H   0  0  0  0  0
    4.2690   -0.9650    0.0000 H   0  0  0  0  0
    1.4631    0.6550    0.0000 H   0  0  0  0  0
    4.2690    0.6550    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  2  4  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  5  1  0  0  0
  3  6  2  0  0  0
  4  7  1  0  0  0
  4  8  2  0  0  0
  5  7  2  0  0  0
  5 11  1  0  0  0
  6  8  1  0  0  0
  6 12  1  0  0  0
  7 13  1  0  0  0
  8 14  1  0  0  0
M  END
>  <ID>
153

>  <ID_CPDBAS_original>
295

>  <Chemical name>
p-Chloroaniline

>  <CAS_RN>
106-47-8

>  <TD50_Rat>
NP

$$$$
17604
 OpenBabel09110715422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.7500    0.0000 Cl  0  0  0  0  0
    6.3301   -0.2500    0.0000 N   0  0  0  0  0
    4.5981    2.7500    0.0000 N   0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0
    3.7321   -2.7500    0.0000 C   0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0
    3.1951    0.5600    0.0000 H   0  0  0  0  0
    2.3291   -2.5600    0.0000 H   0  0  0  0  0
    5.1350   -0.9400    0.0000 H   0  0  0  0  0
    3.7321   -3.3700    0.0000 H   0  0  0  0  0
    5.1350   -2.5600    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  2 12  3  0  0  0
  3 13  3  0  0  0
  4  5  2  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  7  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  7  9  2  0  0  0
  8 10  1  0  0  0
  8 15  1  0  0  0
  9 11  1  0  0  0
  9 16  1  0  0  0
 10 11  2  0  0  0
 10 17  1  0  0  0
 11 18  1  0  0  0
M  END
>  <ID>
154

>  <ID_CPDBAS_original>
297

>  <Chemical name>
o-Chlorobenzalmalononitrile (CS)

>  <CAS_RN>
2698-41-1

>  <TD50_Rat>
NP

$$$$
7964
 OpenBabel09110715422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.5000    0.0000 Cl  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    3.7321   -0.0000    0.0000 C   0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0
    4.2690    0.3100    0.0000 H   0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0
    4.2690   -1.3100    0.0000 H   0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0
    2.8660   -2.1200    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  3  8  1  0  0  0
  4  6  2  0  0  0
  4  9  1  0  0  0
  5  7  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7 12  1  0  0  0
M  END
>  <ID>
155

>  <ID_CPDBAS_original>
298

>  <Chemical name>
Chlorobenzene

>  <CAS_RN>
108-90-7

>  <TD50_Rat>
247

$$$$
10522
 OpenBabel09110715422D

 35 36  0  0  0  0  0  0  0  0999 V2000
    3.3100    4.0000    0.0000 Cl  0  0  0  0  0
    3.3100   -4.0000    0.0000 Cl  0  0  0  0  0
    4.8100    0.8660    0.0000 O   0  0  0  0  0
    2.3100    0.0000    0.0000 O   0  0  0  0  0
    4.8100   -0.8660    0.0000 O   0  0  0  0  0
    3.3100    0.0000    0.0000 C   0  0  0  0  0
    5.8100    0.8660    0.0000 C   0  0  0  0  0
    6.3100    1.7321    0.0000 C   0  0  0  0  0
    4.3100    0.0000    0.0000 C   0  0  0  0  0
    3.3100   -3.0000    0.0000 C   0  0  0  0  0
    3.3100    3.0000    0.0000 C   0  0  0  0  0
    3.3100   -1.0000    0.0000 C   0  0  0  0  0
    3.3100    1.0000    0.0000 C   0  0  0  0  0
    4.1760    2.5000    0.0000 C   0  0  0  0  0
    2.4440    2.5000    0.0000 C   0  0  0  0  0
    4.1760   -2.5000    0.0000 C   0  0  0  0  0
    2.4440   -2.5000    0.0000 C   0  0  0  0  0
    2.4440    1.5000    0.0000 C   0  0  0  0  0
    4.1760    1.5000    0.0000 C   0  0  0  0  0
    4.1760   -1.5000    0.0000 C   0  0  0  0  0
    2.4440   -1.5000    0.0000 C   0  0  0  0  0
    2.0000    0.5369    0.0000 H   0  0  0  0  0
    5.7023    0.2554    0.0000 H   0  0  0  0  0
    6.3926    0.6540    0.0000 H   0  0  0  0  0
    6.6200    2.2690    0.0000 H   0  0  0  0  0
    5.7731    2.0421    0.0000 H   0  0  0  0  0
    6.8469    1.4221    0.0000 H   0  0  0  0  0
    1.9070   -2.8100    0.0000 H   0  0  0  0  0
    4.7130   -2.8100    0.0000 H   0  0  0  0  0
    4.7130    2.8100    0.0000 H   0  0  0  0  0
    1.9070    2.8100    0.0000 H   0  0  0  0  0
    1.9070   -1.1900    0.0000 H   0  0  0  0  0
    4.7130   -1.1900    0.0000 H   0  0  0  0  0
    4.7130    1.1900    0.0000 H   0  0  0  0  0
    1.9070    1.1900    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  2 10  1  0  0  0
  3  7  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4 22  1  0  0  0
  5  9  2  0  0  0
  6  9  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
 10 16  2  0  0  0
 10 17  1  0  0  0
 11 14  1  0  0  0
 11 15  2  0  0  0
 12 20  2  0  0  0
 12 21  1  0  0  0
 13 18  2  0  0  0
 13 19  1  0  0  0
 14 19  2  0  0  0
 14 30  1  0  0  0
 15 18  1  0  0  0
 15 31  1  0  0  0
 16 20  1  0  0  0
 16 29  1  0  0  0
 17 21  2  0  0  0
 17 28  1  0  0  0
 18 35  1  0  0  0
 19 34  1  0  0  0
 20 33  1  0  0  0
 21 32  1  0  0  0
M  END
>  <ID>
156

>  <ID_CPDBAS_original>
299

>  <Chemical name>
Chlorobenzilate

>  <CAS_RN>
510-15-6

>  <TD50_Rat>
NP

$$$$
31296
 OpenBabel09110715422D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.7500    0.0000 Br  0  0  0  0  0
    2.8660   -0.7500    0.0000 Br  0  0  0  0  0
    3.7321    0.7500    0.0000 Cl  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  4  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
M  END
>  <ID>
157

>  <ID_CPDBAS_original>
300

>  <Chemical name>
Chlorodibromomethane

>  <CAS_RN>
124-48-1

>  <TD50_Rat>
NP

$$$$
6372
 OpenBabel09110715422D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.7500    0.0000 Cl  0  0  0  0  0
    3.7321    0.7500    0.0000 F   0  0  0  0  0
    2.0000    0.7500    0.0000 F   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.4030   -0.0600    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  4  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
M  END
>  <ID>
158

>  <ID_CPDBAS_original>
301

>  <Chemical name>
Methane, chlorodifluoro-

>  <CAS_RN>
75-45-6

>  <TD50_Rat>
NP

$$$$
6337
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 Cl  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.4675   -0.7249    0.0000 H   0  0  0  0  0
    3.2646   -0.7249    0.0000 H   0  0  0  0  0
    4.0421   -0.2869    0.0000 H   0  0  0  0  0
    4.2690    0.5600    0.0000 H   0  0  0  0  0
    3.4221    0.7869    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
M  END
>  <ID>
159

>  <ID_CPDBAS_original>
302

>  <Chemical name>
Chloroethane

>  <CAS_RN>
75-00-3

>  <TD50_Rat>
NP

$$$$
11643
 OpenBabel09110715422D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 Cl  0  0  0  0  0
    3.7321    0.2500    0.0000 F   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    2.4675   -0.7249    0.0000 H   0  0  0  0  0
    3.2646   -0.7249    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
M  END
>  <ID>
160

>  <ID_CPDBAS_original>
305

>  <Chemical name>
Chlorofluoromethane

>  <CAS_RN>
593-70-4

>  <TD50_Rat>
27.5

$$$$
7864
 OpenBabel09110715422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 Cl  0  0  0  0  0
    3.7321    0.2500    0.0000 O   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0
    2.4675   -0.7249    0.0000 H   0  0  0  0  0
    3.2646   -0.7249    0.0000 H   0  0  0  0  0
    4.2881   -0.7869    0.0000 H   0  0  0  0  0
    5.1350   -0.5600    0.0000 H   0  0  0  0  0
    4.9081    0.2869    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
M  END
>  <ID>
161

>  <ID_CPDBAS_original>
307

>  <Chemical name>
Chloromethyl methyl ether

>  <CAS_RN>
107-30-2

>  <TD50_Rat>
5.5

$$$$
8800
 OpenBabel09110715422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.8660   -3.0000    0.0000 Cl  0  0  0  0  0
    4.5981    1.0000    0.0000 O   0  0  0  0  0
    3.7321    2.5000    0.0000 N   0  0  0  0  0
    2.8660    1.0000    0.0000 N   0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0
    3.7321    1.5000    0.0000 C   0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0
    3.7321   -1.5000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0
    2.3291    1.3100    0.0000 H   0  0  0  0  0
    5.1350    3.3100    0.0000 H   0  0  0  0  0
    4.2881    3.5369    0.0000 H   0  0  0  0  0
    3.1760    3.5369    0.0000 H   0  0  0  0  0
    2.3291    3.3100    0.0000 H   0  0  0  0  0
    2.5560    2.4631    0.0000 H   0  0  0  0  0
    4.9081    2.4631    0.0000 H   0  0  0  0  0
    1.4631   -1.8100    0.0000 H   0  0  0  0  0
    4.2690   -1.8100    0.0000 H   0  0  0  0  0
    1.4631   -0.1900    0.0000 H   0  0  0  0  0
    4.2690   -0.1900    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  2  7  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  4  7  1  0  0  0
  4  9  1  0  0  0
  4 14  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  6 20  1  0  0  0
  8 10  1  0  0  0
  8 11  2  0  0  0
  9 12  2  0  0  0
  9 13  1  0  0  0
 10 13  2  0  0  0
 10 21  1  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
 12 24  1  0  0  0
 13 23  1  0  0  0
M  END
>  <ID>
162

>  <ID_CPDBAS_original>
311

>  <Chemical name>
Monuron

>  <CAS_RN>
150-68-5

>  <TD50_Rat>
131

$$$$
119175
 OpenBabel09110715422D

 63 67  0  0  0  0  0  0  0  0999 V2000
   11.5694    2.9843    0.0000 Cl  0  0  0  0  0
    9.1871   -0.9326    0.0000 S   0  0  0  0  0
   10.9428   -0.8588    0.0000 N   0  0  0  0  0
   11.4428    1.3318    0.0000 N   0  0  0  0  0
   12.0570   -2.0202    0.0000 N   0  0  0  0  0
   12.5289   -1.1453    0.0000 N   0  0  0  0  0
    2.9749   -3.3017    0.0000 C   0  0  0  0  0
    7.4641   -0.5004    0.0000 C   0  0  0  0  0
    3.2697   -2.3461    0.0000 C   0  0  0  0  0
    7.1694   -1.4560    0.0000 C   0  0  0  0  0
    2.0000   -3.5242    0.0000 C   0  0  0  0  0
    3.6551   -4.0347    0.0000 C   0  0  0  0  0
   13.0412    0.7725    0.0000 C   0  0  0  0  0
   10.3572   -2.5359    0.0000 C   0  0  0  0  0
   12.0663    0.5500    0.0000 C   0  0  0  0  0
   10.4428    1.3318    0.0000 C   0  0  0  0  0
   11.0788   -1.8436    0.0000 C   0  0  0  0  0
   11.8437   -0.4250    0.0000 C   0  0  0  0  0
   10.0418   -0.4250    0.0000 C   0  0  0  0  0
    8.4391   -0.2779    0.0000 C   0  0  0  0  0
   10.5722    3.0590    0.0000 C   0  0  0  0  0
    4.2446   -2.1236    0.0000 C   0  0  0  0  0
    6.1945   -1.6785    0.0000 C   0  0  0  0  0
    9.8193    0.5500    0.0000 C   0  0  0  0  0
   10.0089    2.2328    0.0000 C   0  0  0  0  0
    8.8290    0.6365    0.0000 C   0  0  0  0  0
   10.1383    3.9600    0.0000 C   0  0  0  0  0
    4.5394   -1.1680    0.0000 C   0  0  0  0  0
    4.9248   -2.8566    0.0000 C   0  0  0  0  0
    5.8997   -2.6341    0.0000 C   0  0  0  0  0
    5.5143   -0.9455    0.0000 C   0  0  0  0  0
    9.0117    2.3075    0.0000 C   0  0  0  0  0
    9.1411    4.0347    0.0000 C   0  0  0  0  0
    8.5778    3.2085    0.0000 C   0  0  0  0  0
    2.5532   -2.8472    0.0000 H   0  0  0  0  0
    6.8490   -0.4233    0.0000 H   0  0  0  0  0
    7.4332    0.1188    0.0000 H   0  0  0  0  0
    2.6545   -2.2690    0.0000 H   0  0  0  0  0
    3.2388   -1.7269    0.0000 H   0  0  0  0  0
    7.7846   -1.5331    0.0000 H   0  0  0  0  0
    7.2003   -2.0752    0.0000 H   0  0  0  0  0
    1.8620   -2.9197    0.0000 H   0  0  0  0  0
    1.3955   -3.6621    0.0000 H   0  0  0  0  0
    2.1380   -4.1286    0.0000 H   0  0  0  0  0
    3.2006   -4.4564    0.0000 H   0  0  0  0  0
    4.0768   -4.4892    0.0000 H   0  0  0  0  0
    4.1096   -3.6130    0.0000 H   0  0  0  0  0
   13.1792    0.1680    0.0000 H   0  0  0  0  0
   13.6457    0.9105    0.0000 H   0  0  0  0  0
   12.9032    1.3769    0.0000 H   0  0  0  0  0
    9.9279   -2.0885    0.0000 H   0  0  0  0  0
   10.7864   -2.9833    0.0000 H   0  0  0  0  0
    9.9098   -2.9651    0.0000 H   0  0  0  0  0
   12.2710    1.1352    0.0000 H   0  0  0  0  0
    8.5101    1.1682    0.0000 H   0  0  0  0  0
   10.4876    4.4722    0.0000 H   0  0  0  0  0
    4.1177   -0.7135    0.0000 H   0  0  0  0  0
    4.7420   -3.4491    0.0000 H   0  0  0  0  0
    6.3214   -3.0886    0.0000 H   0  0  0  0  0
    5.6970   -0.3530    0.0000 H   0  0  0  0  0
    8.6624    1.7952    0.0000 H   0  0  0  0  0
    8.8721    4.5933    0.0000 H   0  0  0  0  0
    7.9595    3.2548    0.0000 H   0  0  0  0  0
  1 21  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  3 19  1  0  0  0
  4 15  1  0  0  0
  4 16  2  0  0  0
  5  6  1  0  0  0
  5 17  2  0  0  0
  6 18  2  0  0  0
  7  9  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  7 35  1  0  0  0
  8 10  1  0  0  0
  8 20  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 22  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 23  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 15  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 17  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 14 53  1  0  0  0
 15 18  1  0  0  0
 15 54  1  0  0  0
 16 24  1  0  0  0
 16 25  1  0  0  0
 19 24  2  0  0  0
 20 26  2  0  0  0
 21 25  1  0  0  0
 21 27  2  0  0  0
 22 28  1  0  0  0
 22 29  2  0  0  0
 23 30  2  0  0  0
 23 31  1  0  0  0
 24 26  1  0  0  0
 25 32  2  0  0  0
 26 55  1  0  0  0
 27 33  1  0  0  0
 27 56  1  0  0  0
 28 31  2  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
 32 34  1  0  0  0
 32 61  1  0  0  0
 33 34  2  0  0  0
 33 62  1  0  0  0
 34 63  1  0  0  0
M  END
>  <ID>
163

>  <ID_CPDBAS_original>
312

>  <Chemical name>
(+-)-4-(2-chlorophenyl)-2-[2-(4-isobutylphenyl)ethyl]-6,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine

>  <CAS_RN>
117279-73-9

>  <TD50_Rat>
NP

$$$$
25301
 OpenBabel09110715422D

 32 33  0  0  0  0  0  0  0  0999 V2000
    4.6200   -3.5000    0.0000 Cl  0  0  0  0  0
    5.6200    0.5000    0.0000 O   0  0  0  0  0
    6.7333    1.8268    0.0000 O   0  0  0  0  0
    7.3257    0.1992    0.0000 N   0  0  0  0  0
    4.6200    0.5000    0.0000 C   0  0  0  0  0
    6.5597    0.8420    0.0000 C   0  0  0  0  0
    4.6200   -2.5000    0.0000 C   0  0  0  0  0
    4.6200   -0.5000    0.0000 C   0  0  0  0  0
    4.6200    1.5000    0.0000 C   0  0  0  0  0
    3.7540   -2.0000    0.0000 C   0  0  0  0  0
    5.4860   -2.0000    0.0000 C   0  0  0  0  0
    3.7540   -1.0000    0.0000 C   0  0  0  0  0
    5.4860   -1.0000    0.0000 C   0  0  0  0  0
    3.7540    2.0000    0.0000 C   0  0  0  0  0
    5.4860    2.0000    0.0000 C   0  0  0  0  0
    3.7540    3.0000    0.0000 C   0  0  0  0  0
    5.4860    3.0000    0.0000 C   0  0  0  0  0
    4.6200    3.5000    0.0000 C   0  0  0  0  0
    3.6200    0.5000    0.0000 C   0  0  0  0  0
    2.6200    0.5000    0.0000 C   0  0  0  0  0
    7.9083    0.4113    0.0000 H   0  0  0  0  0
    7.2181   -0.4113    0.0000 H   0  0  0  0  0
    3.2170   -2.3100    0.0000 H   0  0  0  0  0
    6.0230   -2.3100    0.0000 H   0  0  0  0  0
    3.2170   -0.6900    0.0000 H   0  0  0  0  0
    6.0230   -0.6900    0.0000 H   0  0  0  0  0
    3.2170    1.6900    0.0000 H   0  0  0  0  0
    6.0230    1.6900    0.0000 H   0  0  0  0  0
    3.2170    3.3100    0.0000 H   0  0  0  0  0
    6.0230    3.3100    0.0000 H   0  0  0  0  0
    4.6200    4.1200    0.0000 H   0  0  0  0  0
    2.0000    0.5000    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  3  6  2  0  0  0
  4  6  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  5 19  1  0  0  0
  7 10  1  0  0  0
  7 11  2  0  0  0
  8 12  1  0  0  0
  8 13  2  0  0  0
  9 14  2  0  0  0
  9 15  1  0  0  0
 10 12  2  0  0  0
 10 23  1  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 12 25  1  0  0  0
 13 26  1  0  0  0
 14 16  1  0  0  0
 14 27  1  0  0  0
 15 17  2  0  0  0
 15 28  1  0  0  0
 16 18  2  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 18 31  1  0  0  0
 19 20  3  0  0  0
 20 32  1  0  0  0
M  END
>  <ID>
164

>  <ID_CPDBAS_original>
313

>  <Chemical name>
1-(4-Chlorophenyl)-1-phenyl-2-propynyl carbamate

>  <CAS_RN>
10473-70-8

>  <TD50_Rat>
8.78

$$$$
16685
 OpenBabel09110715422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.7321   -3.0000    0.0000 Cl  0  0  0  0  0
    2.0000    0.0000    0.0000 Cl  0  0  0  0  0
    5.4641   -2.0000    0.0000 Cl  0  0  0  0  0
    7.1962    3.0000    0.0000 Cl  0  0  0  0  0
    3.7321    1.0000    0.0000 S   0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0
    3.7321    0.0000    0.0000 C   0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0
    6.8671    1.1900    0.0000 H   0  0  0  0  0
    5.4641    3.6200    0.0000 H   0  0  0  0  0
    5.4641    0.3800    0.0000 H   0  0  0  0  0
    4.0611    2.8100    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  2  7  1  0  0  0
  3  8  1  0  0  0
  4  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6  8  2  0  0  0
  6 12  1  0  0  0
  7 10  1  0  0  0
  7 12  2  0  0  0
  8 13  1  0  0  0
  9 14  1  0  0  0
  9 15  2  0  0  0
 10 13  2  0  0  0
 11 16  2  0  0  0
 11 17  1  0  0  0
 12 18  1  0  0  0
 13 19  1  0  0  0
 14 17  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 21  1  0  0  0
 16 23  1  0  0  0
 17 22  1  0  0  0
M  END
>  <ID>
165

>  <ID_CPDBAS_original>
314

>  <Chemical name>
p-Chlorophenyl-2,4,5-trichlorophenyl sulfide

>  <CAS_RN>
2227-13-6

>  <TD50_Rat>
NP

$$$$
31369
 OpenBabel09110715422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.7500    0.0000 Cl  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    3.7321    1.3700    0.0000 H   0  0  0  0  0
    2.3291   -1.0600    0.0000 H   0  0  0  0  0
    3.4030   -1.0600    0.0000 H   0  0  0  0  0
    4.5981   -0.3700    0.0000 H   0  0  0  0  0
    5.1350    0.5600    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  3  5  2  0  0  0
  3  6  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
M  END
>  <ID>
166

>  <ID_CPDBAS_original>
316

>  <Chemical name>
Chloroprene

>  <CAS_RN>
126-99-8

>  <TD50_Rat>
125

$$$$
15910
 OpenBabel09110715422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    6.3301   -1.5000    0.0000 Cl  0  0  0  0  0
    6.3301    0.5000    0.0000 Cl  0  0  0  0  0
    4.5981   -2.5000    0.0000 Cl  0  0  0  0  0
    2.8660    0.5000    0.0000 Cl  0  0  0  0  0
    4.5981    2.5000    0.0000 N   0  0  0  0  0
    2.0000   -2.0000    0.0000 N   0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0
    3.7321    0.0000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0
  1  7  1  0  0  0
  2  8  1  0  0  0
  3  9  1  0  0  0
  4 10  1  0  0  0
  5 13  3  0  0  0
  6 14  3  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 11  1  0  0  0
  9 12  2  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 13  1  0  0  0
 12 14  1  0  0  0
M  END
>  <ID>
167

>  <ID_CPDBAS_original>
319

>  <Chemical name>
Chlorothalonil

>  <CAS_RN>
1897-45-6

>  <TD50_Rat>
2270

$$$$
41168
 OpenBabel09110715422D

 36 36  0  0  0  0  0  0  0  0999 V2000
    6.8671    4.3100    0.0000 Cl  0  0  0  0  0
    5.1350   -3.6900    0.0000 O   0  0  0  0  0
    6.0010   -0.1900    0.0000 O   0  0  0  0  0
    2.5369   -2.1900    0.0000 O   0  0  0  0  0
    2.5369   -0.1900    0.0000 O   0  0  0  0  0
    5.1350   -1.6900    0.0000 O   0  0  0  0  0
    4.2690    3.8100    0.0000 O   0  0  0  0  0
    6.0010    0.8100    0.0000 O   0  0  0  0  0
    5.1350    2.3100    0.0000 N   0  0  0  0  0
    4.2690    0.8100    0.0000 N   0  0  0  0  0
    4.2690    2.8100    0.0000 N   0  0  0  0  0
    6.0010    3.8100    0.0000 C   0  0  0  0  0
    6.0010    2.8100    0.0000 C   0  0  0  0  0
    4.2690   -3.1900    0.0000 C   0  0  0  0  0
    5.1350   -0.6900    0.0000 C   0  0  0  0  0
    4.2690   -2.1900    0.0000 C   0  0  0  0  0
    3.4030   -1.6900    0.0000 C   0  0  0  0  0
    3.4030   -0.6900    0.0000 C   0  0  0  0  0
    4.2690   -0.1900    0.0000 C   0  0  0  0  0
    5.1350    1.3100    0.0000 C   0  0  0  0  0
    5.1350   -4.3100    0.0000 H   0  0  0  0  0
    6.5380   -0.5000    0.0000 H   0  0  0  0  0
    2.5369   -2.8100    0.0000 H   0  0  0  0  0
    2.0000   -0.5000    0.0000 H   0  0  0  0  0
    3.7321    1.1200    0.0000 H   0  0  0  0  0
    5.7890    4.3926    0.0000 H   0  0  0  0  0
    5.3905    3.7023    0.0000 H   0  0  0  0  0
    6.2131    2.2274    0.0000 H   0  0  0  0  0
    6.6116    2.9177    0.0000 H   0  0  0  0  0
    3.6584   -3.0823    0.0000 H   0  0  0  0  0
    4.0569   -3.7726    0.0000 H   0  0  0  0  0
    5.1350   -0.0700    0.0000 H   0  0  0  0  0
    4.8059   -2.5000    0.0000 H   0  0  0  0  0
    3.4030   -2.3100    0.0000 H   0  0  0  0  0
    3.4030   -0.0700    0.0000 H   0  0  0  0  0
    4.8059    0.1200    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  2 14  1  0  0  0
  2 21  1  0  0  0
  3 15  1  0  0  0
  3 22  1  0  0  0
  4 17  1  0  0  0
  4 23  1  0  0  0
  5 18  1  0  0  0
  5 24  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7 11  2  0  0  0
  8 20  2  0  0  0
  9 11  1  0  0  0
  9 13  1  0  0  0
  9 20  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 10 25  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 14 16  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 19  1  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
M  END
>  <ID>
168

>  <ID_CPDBAS_original>
320

>  <Chemical name>
Chlorozotocin

>  <CAS_RN>
54749-90-5

>  <TD50_Rat>
0.0375

$$$$
2727
 OpenBabel09110715422D

 30 30  0  0  0  0  0  0  0  0999 V2000
    3.0000   -4.2500    0.0000 Cl  0  0  0  0  0
    3.0000   -0.2500    0.0000 S   0  0  0  0  0
    2.0000   -0.2500    0.0000 O   0  0  0  0  0
    4.0000   -0.2500    0.0000 O   0  0  0  0  0
    4.7321    0.7500    0.0000 O   0  0  0  0  0
    3.0000    0.7500    0.0000 N   0  0  0  0  0
    3.8660    2.2500    0.0000 N   0  0  0  0  0
    4.7321    2.7500    0.0000 C   0  0  0  0  0
    4.7321    3.7500    0.0000 C   0  0  0  0  0
    5.5981    4.2500    0.0000 C   0  0  0  0  0
    3.8660    1.2500    0.0000 C   0  0  0  0  0
    3.0000   -3.2500    0.0000 C   0  0  0  0  0
    3.0000   -1.2500    0.0000 C   0  0  0  0  0
    3.8660   -2.7500    0.0000 C   0  0  0  0  0
    2.1340   -2.7500    0.0000 C   0  0  0  0  0
    3.8660   -1.7500    0.0000 C   0  0  0  0  0
    2.1340   -1.7500    0.0000 C   0  0  0  0  0
    2.4631    1.0600    0.0000 H   0  0  0  0  0
    3.3291    2.5600    0.0000 H   0  0  0  0  0
    4.9441    2.1674    0.0000 H   0  0  0  0  0
    5.3426    2.8577    0.0000 H   0  0  0  0  0
    4.5200    4.3326    0.0000 H   0  0  0  0  0
    4.1215    3.6423    0.0000 H   0  0  0  0  0
    6.1350    4.5600    0.0000 H   0  0  0  0  0
    5.2881    4.7869    0.0000 H   0  0  0  0  0
    5.9081    3.7131    0.0000 H   0  0  0  0  0
    1.5970   -3.0600    0.0000 H   0  0  0  0  0
    4.4030   -3.0600    0.0000 H   0  0  0  0  0
    1.5970   -1.4400    0.0000 H   0  0  0  0  0
    4.4030   -1.4400    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  2  3  2  0  0  0
  2  4  2  0  0  0
  2  6  1  0  0  0
  2 13  1  0  0  0
  5 11  2  0  0  0
  6 11  1  0  0  0
  6 18  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 19  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 12 14  2  0  0  0
 12 15  1  0  0  0
 13 16  2  0  0  0
 13 17  1  0  0  0
 14 16  1  0  0  0
 14 28  1  0  0  0
 15 17  2  0  0  0
 15 27  1  0  0  0
 16 30  1  0  0  0
 17 29  1  0  0  0
M  END
>  <ID>
169

>  <ID_CPDBAS_original>
322

>  <Chemical name>
Chlorpropamide

>  <CAS_RN>
94-20-2

>  <TD50_Rat>
NP

$$$$
2950
 OpenBabel09110715422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.4144    1.8592    0.0000 O   0  0  0  0  0
    2.9176    1.8592    0.0000 O   0  0  0  0  0
    4.6660    1.8246    0.0000 O   0  0  0  0  0
    4.6660   -2.1754    0.0000 O   0  0  0  0  0
    4.6660    0.8246    0.0000 C   0  0  0  0  0
    4.6660   -1.1754    0.0000 C   0  0  0  0  0
    6.4260    0.8593    0.0000 C   0  0  0  0  0
    2.9061    0.8593    0.0000 C   0  0  0  0  0
    5.5321    0.3246    0.0000 C   0  0  0  0  0
    3.8000    0.3246    0.0000 C   0  0  0  0  0
    5.5321   -0.6754    0.0000 C   0  0  0  0  0
    3.8000   -0.6754    0.0000 C   0  0  0  0  0
    7.3321    0.3454    0.0000 C   0  0  0  0  0
    2.0000    0.3454    0.0000 C   0  0  0  0  0
    6.4260   -1.2101    0.0000 C   0  0  0  0  0
    2.9061   -1.2101    0.0000 C   0  0  0  0  0
    2.0000   -0.6962    0.0000 C   0  0  0  0  0
    7.3321   -0.6962    0.0000 C   0  0  0  0  0
    6.9478    2.1754    0.0000 H   0  0  0  0  0
    2.3843    2.1754    0.0000 H   0  0  0  0  0
    7.8678    0.6575    0.0000 H   0  0  0  0  0
    1.4643    0.6575    0.0000 H   0  0  0  0  0
    6.4188   -1.8300    0.0000 H   0  0  0  0  0
    2.9132   -1.8300    0.0000 H   0  0  0  0  0
    7.8678   -1.0083    0.0000 H   0  0  0  0  0
    1.4643   -1.0083    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 19  1  0  0  0
  2  8  1  0  0  0
  2 20  1  0  0  0
  3  5  2  0  0  0
  4  6  2  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  7  9  1  0  0  0
  7 13  2  0  0  0
  8 10  1  0  0  0
  8 14  2  0  0  0
  9 11  2  0  0  0
 10 12  2  0  0  0
 11 15  1  0  0  0
 12 16  1  0  0  0
 13 18  1  0  0  0
 13 21  1  0  0  0
 14 17  1  0  0  0
 14 22  1  0  0  0
 15 18  2  0  0  0
 15 23  1  0  0  0
 16 17  2  0  0  0
 16 24  1  0  0  0
 17 26  1  0  0  0
 18 25  1  0  0  0
M  END
>  <ID>
170

>  <ID_CPDBAS_original>
328

>  <Chemical name>
Danthron

>  <CAS_RN>
117-10-2

>  <TD50_Rat>
245

$$$$
2756
 OpenBabel09110715422D

 33 33  0  0  0  0  0  0  0  0999 V2000
    3.4901   -1.0999    0.0000 S   0  0  0  0  0
    4.2589    1.4317    0.0000 N   0  0  0  0  0
    4.4399    3.1542    0.0000 N   0  0  0  0  0
    2.8090   -4.3613    0.0000 N   0  0  0  0  0
    2.8576    2.4497    0.0000 N   0  0  0  0  0
    2.3090   -2.8225    0.0000 N   0  0  0  0  0
    3.6265    4.9813    0.0000 N   0  0  0  0  0
    4.0779   -0.2909    0.0000 C   0  0  0  0  0
    3.6711    0.6226    0.0000 C   0  0  0  0  0
    3.8968   -2.0135    0.0000 C   0  0  0  0  0
    2.4509    3.3633    0.0000 C   0  0  0  0  0
    4.5691   -4.0826    0.0000 C   0  0  0  0  0
    3.8522    2.3452    0.0000 C   0  0  0  0  0
    3.6180   -3.7735    0.0000 C   0  0  0  0  0
    3.3090   -2.8225    0.0000 C   0  0  0  0  0
    2.0000   -3.7735    0.0000 C   0  0  0  0  0
    4.0332    4.0678    0.0000 C   0  0  0  0  0
    4.8755    1.3669    0.0000 H   0  0  0  0  0
    5.0566    3.0894    0.0000 H   0  0  0  0  0
    2.8090   -4.9813    0.0000 H   0  0  0  0  0
    4.5085   -0.7369    0.0000 H   0  0  0  0  0
    4.5919    0.0558    0.0000 H   0  0  0  0  0
    3.2404    1.0686    0.0000 H   0  0  0  0  0
    3.1571    0.2759    0.0000 H   0  0  0  0  0
    4.3275   -2.4595    0.0000 H   0  0  0  0  0
    4.4108   -1.6668    0.0000 H   0  0  0  0  0
    3.0173    3.6155    0.0000 H   0  0  0  0  0
    2.1987    3.9297    0.0000 H   0  0  0  0  0
    1.8845    3.1111    0.0000 H   0  0  0  0  0
    4.7607   -3.4929    0.0000 H   0  0  0  0  0
    5.1587   -4.2741    0.0000 H   0  0  0  0  0
    4.3775   -4.6722    0.0000 H   0  0  0  0  0
    1.4103   -3.9651    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 10  1  0  0  0
  2  9  1  0  0  0
  2 13  1  0  0  0
  2 18  1  0  0  0
  3 13  1  0  0  0
  3 17  1  0  0  0
  3 19  1  0  0  0
  4 14  1  0  0  0
  4 16  1  0  0  0
  4 20  1  0  0  0
  5 11  1  0  0  0
  5 13  2  0  0  0
  6 15  1  0  0  0
  6 16  2  0  0  0
  7 17  3  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 15  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 14  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 14 15  2  0  0  0
 16 33  1  0  0  0
M  END
>  <ID>
171

>  <ID_CPDBAS_original>
329

>  <Chemical name>
Cimetidine

>  <CAS_RN>
51481-61-9

>  <TD50_Rat>
NP

$$$$
2763
 OpenBabel09110715422D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.9641    2.5880    0.0000 Cl  0  0  0  0  0
    5.0981    4.0880    0.0000 Cl  0  0  0  0  0
    4.5981   -1.7780    0.0000 O   0  0  0  0  0
    2.8660   -3.7780    0.0000 O   0  0  0  0  0
    2.0000   -2.2780    0.0000 O   0  0  0  0  0
    3.7321   -2.2780    0.0000 C   0  0  0  0  0
    3.2321   -1.4120    0.0000 C   0  0  0  0  0
    4.2321   -3.1440    0.0000 C   0  0  0  0  0
    5.0981    3.0880    0.0000 C   0  0  0  0  0
    4.5981    2.2220    0.0000 C   0  0  0  0  0
    4.0981    3.0880    0.0000 C   0  0  0  0  0
    2.8660   -2.7780    0.0000 C   0  0  0  0  0
    4.5981   -0.7780    0.0000 C   0  0  0  0  0
    4.5981    1.2220    0.0000 C   0  0  0  0  0
    5.4641   -0.2780    0.0000 C   0  0  0  0  0
    3.7321   -0.2780    0.0000 C   0  0  0  0  0
    5.4641    0.7220    0.0000 C   0  0  0  0  0
    3.7321    0.7220    0.0000 C   0  0  0  0  0
    2.3291   -4.0880    0.0000 H   0  0  0  0  0
    4.5421   -3.6810    0.0000 H   0  0  0  0  0
    4.7690   -2.8340    0.0000 H   0  0  0  0  0
    3.7690   -1.1020    0.0000 H   0  0  0  0  0
    2.9221   -0.8751    0.0000 H   0  0  0  0  0
    2.6951   -1.7220    0.0000 H   0  0  0  0  0
    3.6951   -3.4540    0.0000 H   0  0  0  0  0
    5.1970    2.0615    0.0000 H   0  0  0  0  0
    3.9904    3.6986    0.0000 H   0  0  0  0  0
    3.5155    2.8760    0.0000 H   0  0  0  0  0
    3.1951   -0.5880    0.0000 H   0  0  0  0  0
    6.0010   -0.5880    0.0000 H   0  0  0  0  0
    3.1951    1.0320    0.0000 H   0  0  0  0  0
    6.0010    1.0320    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  2  9  1  0  0  0
  3  6  1  0  0  0
  3 13  1  0  0  0
  4 12  1  0  0  0
  4 19  1  0  0  0
  5 12  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 12  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 10 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 13 15  2  0  0  0
 13 16  1  0  0  0
 14 17  2  0  0  0
 14 18  1  0  0  0
 15 17  1  0  0  0
 15 30  1  0  0  0
 16 18  2  0  0  0
 16 29  1  0  0  0
 17 32  1  0  0  0
 18 31  1  0  0  0
M  END
>  <ID>
172

>  <ID_CPDBAS_original>
331

>  <Chemical name>
Ciprofibrate

>  <CAS_RN>
52214-84-3

>  <TD50_Rat>
2.18

$$$$
311
 OpenBabel09110715422D

 21 20  0  0  0  0  0  0  0  0999 V2000
    4.7690   -1.0005    0.0000 O   0  0  0  0  0
    6.0010   -0.1345    0.0000 O   0  0  0  0  0
    2.2690    1.5976    0.0000 O   0  0  0  0  0
    2.5369   -2.1345    0.0000 O   0  0  0  0  0
    5.1350    1.3655    0.0000 O   0  0  0  0  0
    2.2690   -0.1345    0.0000 O   0  0  0  0  0
    4.2690   -2.1345    0.0000 O   0  0  0  0  0
    4.2690   -0.1345    0.0000 C   0  0  0  0  0
    3.4030   -0.6345    0.0000 C   0  0  0  0  0
    3.7690    0.7315    0.0000 C   0  0  0  0  0
    5.1350    0.3655    0.0000 C   0  0  0  0  0
    3.4030   -1.6345    0.0000 C   0  0  0  0  0
    2.7690    0.7315    0.0000 C   0  0  0  0  0
    4.4590   -1.5375    0.0000 H   0  0  0  0  0
    6.5380    0.1755    0.0000 H   0  0  0  0  0
    2.5790    2.1345    0.0000 H   0  0  0  0  0
    2.0000   -1.8245    0.0000 H   0  0  0  0  0
    3.1909   -0.0519    0.0000 H   0  0  0  0  0
    2.7924   -0.7422    0.0000 H   0  0  0  0  0
    4.3516    0.9436    0.0000 H   0  0  0  0  0
    3.6613    1.3421    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 14  1  0  0  0
  2 11  1  0  0  0
  2 15  1  0  0  0
  3 13  1  0  0  0
  3 16  1  0  0  0
  4 12  1  0  0  0
  4 17  1  0  0  0
  5 11  2  0  0  0
  6 13  2  0  0  0
  7 12  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
  9 12  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
 10 13  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
M  END
>  <ID>
173

>  <ID_CPDBAS_original>
332

>  <Chemical name>
1,2,3-Propanetricarboxylic acid, 2-hydroxy-

>  <CAS_RN>
77-92-9

>  <TD50_Rat>
NP

$$$$
219203
 OpenBabel09110715422D

 32 33  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.3623    0.0000 O   0  0  0  0  0
    3.4030    1.8623    0.0000 O   0  0  0  0  0
    7.8010    0.3831    0.0000 O   0  0  0  0  0
    3.4030   -1.1377    0.0000 O   0  0  0  0  0
    5.1350    1.8623    0.0000 O   0  0  0  0  0
    8.6651   -1.1619    0.0000 C   0  0  0  0  0
    6.8834   -2.1723    0.0000 C   0  0  0  0  0
    5.1350   -2.1377    0.0000 C   0  0  0  0  0
    7.8010   -0.6585    0.0000 C   0  0  0  0  0
    6.8950   -1.1724    0.0000 C   0  0  0  0  0
    3.4030    0.8623    0.0000 C   0  0  0  0  0
    4.2690   -0.6377    0.0000 C   0  0  0  0  0
    5.1350    0.8623    0.0000 C   0  0  0  0  0
    4.2690    0.3623    0.0000 C   0  0  0  0  0
    5.1350   -1.1377    0.0000 C   0  0  0  0  0
    6.0010   -0.6377    0.0000 C   0  0  0  0  0
    6.0010    0.3623    0.0000 C   0  0  0  0  0
    6.8950    0.8970    0.0000 C   0  0  0  0  0
    2.0000    0.6723    0.0000 H   0  0  0  0  0
    2.8660    2.1723    0.0000 H   0  0  0  0  0
    8.3531   -1.6976    0.0000 H   0  0  0  0  0
    9.2009   -1.4739    0.0000 H   0  0  0  0  0
    8.9772   -0.6261    0.0000 H   0  0  0  0  0
    6.2635   -2.1651    0.0000 H   0  0  0  0  0
    6.8762   -2.7923    0.0000 H   0  0  0  0  0
    7.5034   -2.1795    0.0000 H   0  0  0  0  0
    4.5150   -2.1377    0.0000 H   0  0  0  0  0
    5.1350   -2.7577    0.0000 H   0  0  0  0  0
    5.7550   -2.1377    0.0000 H   0  0  0  0  0
    8.3386   -0.3496    0.0000 H   0  0  0  0  0
    7.4289   -1.4875    0.0000 H   0  0  0  0  0
    6.8878    1.5169    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  1 19  1  0  0  0
  2 11  1  0  0  0
  2 20  1  0  0  0
  3  9  1  0  0  0
  3 18  1  0  0  0
  4 12  2  0  0  0
  5 13  2  0  0  0
  9  6  1  6  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
 10  7  1  1  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8 15  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 16  1  0  0  0
 10 31  1  0  0  0
 11 14  2  0  0  0
 12 14  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 32  1  0  0  0
M  END
>  <ID>
174

>  <ID_CPDBAS_original>
333

>  <Chemical name>
Citrinin

>  <CAS_RN>
518-75-2

>  <TD50_Rat>
7.48

$$$$
71697
 OpenBabel09110715422D

 38 39  0  0  0  0  0  0  0  0999 V2000
    3.8660    5.3100    0.0000 Cl  0  0  0  0  0
    3.0000   -2.1900    0.0000 O   0  0  0  0  0
    2.1340   -4.6900    0.0000 O   0  0  0  0  0
    3.8660   -4.6900    0.0000 O   0  0  0  0  0
    3.0000   -3.1900    0.0000 C   0  0  0  0  0
    3.8660   -1.6900    0.0000 C   0  0  0  0  0
    4.0000   -3.1900    0.0000 C   0  0  0  0  0
    2.0000   -3.1900    0.0000 C   0  0  0  0  0
    3.0000   -4.1900    0.0000 C   0  0  0  0  0
    3.8660    4.3100    0.0000 C   0  0  0  0  0
    3.8660   -0.6900    0.0000 C   0  0  0  0  0
    3.8660    2.3100    0.0000 C   0  0  0  0  0
    3.8660    1.3100    0.0000 C   0  0  0  0  0
    4.7321    3.8100    0.0000 C   0  0  0  0  0
    3.0000    3.8100    0.0000 C   0  0  0  0  0
    3.0000   -0.1900    0.0000 C   0  0  0  0  0
    4.7321   -0.1900    0.0000 C   0  0  0  0  0
    4.7321    2.8100    0.0000 C   0  0  0  0  0
    3.0000    2.8100    0.0000 C   0  0  0  0  0
    3.0000    0.8100    0.0000 C   0  0  0  0  0
    4.7321    0.8100    0.0000 C   0  0  0  0  0
    2.1340   -5.3100    0.0000 H   0  0  0  0  0
    4.0781   -2.2726    0.0000 H   0  0  0  0  0
    4.4766   -1.5823    0.0000 H   0  0  0  0  0
    1.3800   -3.1900    0.0000 H   0  0  0  0  0
    2.0000   -3.8100    0.0000 H   0  0  0  0  0
    4.0000   -3.8100    0.0000 H   0  0  0  0  0
    4.6200   -3.1900    0.0000 H   0  0  0  0  0
    4.0000   -2.5700    0.0000 H   0  0  0  0  0
    2.0000   -2.5700    0.0000 H   0  0  0  0  0
    5.2690    4.1200    0.0000 H   0  0  0  0  0
    2.4631    4.1200    0.0000 H   0  0  0  0  0
    5.2690   -0.5000    0.0000 H   0  0  0  0  0
    2.4631   -0.5000    0.0000 H   0  0  0  0  0
    5.2690    2.5000    0.0000 H   0  0  0  0  0
    2.4631    2.5000    0.0000 H   0  0  0  0  0
    5.2690    1.1200    0.0000 H   0  0  0  0  0
    2.4631    1.1200    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  3  9  1  0  0  0
  3 22  1  0  0  0
  4  9  2  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  6 11  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  8 30  1  0  0  0
 10 14  1  0  0  0
 10 15  2  0  0  0
 11 16  2  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 12 19  2  0  0  0
 13 20  2  0  0  0
 13 21  1  0  0  0
 14 18  2  0  0  0
 14 31  1  0  0  0
 15 19  1  0  0  0
 15 32  1  0  0  0
 16 20  1  0  0  0
 16 34  1  0  0  0
 17 21  2  0  0  0
 17 33  1  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
 20 38  1  0  0  0
 21 37  1  0  0  0
M  END
>  <ID>
175

>  <ID_CPDBAS_original>
335

>  <Chemical name>
Clobuzarit

>  <CAS_RN>
22494-47-9

>  <TD50_Rat>
NP

$$$$
2796
 OpenBabel09110715422D

 31 31  0  0  0  0  0  0  0  0999 V2000
    2.8660   -3.7500    0.0000 Cl  0  0  0  0  0
    4.5981    2.2500    0.0000 O   0  0  0  0  0
    2.8660    0.2500    0.0000 O   0  0  0  0  0
    5.4641    0.7500    0.0000 O   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0
    3.2321    1.6160    0.0000 C   0  0  0  0  0
    4.2321   -0.1160    0.0000 C   0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    3.7321   -2.2500    0.0000 C   0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0
    6.0747    2.8577    0.0000 H   0  0  0  0  0
    5.6762    2.1674    0.0000 H   0  0  0  0  0
    3.7690    1.9260    0.0000 H   0  0  0  0  0
    2.9221    2.1530    0.0000 H   0  0  0  0  0
    2.6951    1.3060    0.0000 H   0  0  0  0  0
    3.6951   -0.4260    0.0000 H   0  0  0  0  0
    4.5421   -0.6530    0.0000 H   0  0  0  0  0
    4.7690    0.1940    0.0000 H   0  0  0  0  0
    4.8441    3.7500    0.0000 H   0  0  0  0  0
    5.4641    4.3700    0.0000 H   0  0  0  0  0
    6.0841    3.7500    0.0000 H   0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0
    4.2690   -2.5600    0.0000 H   0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0
    4.2690   -0.9400    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  2  6  1  0  0  0
  2 10  1  0  0  0
  3  5  1  0  0  0
  3 12  1  0  0  0
  4 10  2  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  5 10  1  0  0  0
  6  9  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 11 13  2  0  0  0
 11 14  1  0  0  0
 12 15  2  0  0  0
 12 16  1  0  0  0
 13 15  1  0  0  0
 13 29  1  0  0  0
 14 16  2  0  0  0
 14 28  1  0  0  0
 15 31  1  0  0  0
 16 30  1  0  0  0
M  END
>  <ID>
176

>  <ID_CPDBAS_original>
336

>  <Chemical name>
Clofibrate

>  <CAS_RN>
637-07-0

>  <TD50_Rat>
169

$$$$
5284371
 OpenBabel09110715422D

 43 47  0  0  0  0  0  0  0  0999 V2000
    2.0000    2.2122    0.0000 O   0  0  0  0  0
    2.0000   -2.5922    0.0000 O   0  0  0  0  0
    2.2314   -0.1372    0.0000 O   0  0  0  0  0
    6.1606   -1.1411    0.0000 N   0  0  0  0  0
    2.0000    3.2122    0.0000 C   0  0  0  0  0
    6.8418   -1.8732    0.0000 C   0  0  0  0  0
    3.6897   -0.6655    0.0000 C   0  0  0  0  0
    2.8660   -1.1411    0.0000 C   0  0  0  0  0
    5.3370   -0.6655    0.0000 C   0  0  0  0  0
    2.8660   -2.0922    0.0000 C   0  0  0  0  0
    4.5133   -1.1411    0.0000 C   0  0  0  0  0
    5.5918    0.0319    0.0000 C   0  0  0  0  0
    4.2392    0.0319    0.0000 C   0  0  0  0  0
    5.3370    0.2855    0.0000 C   0  0  0  0  0
    3.6897   -2.5677    0.0000 C   0  0  0  0  0
    4.5133   -2.0922    0.0000 C   0  0  0  0  0
    2.8660    1.7121    0.0000 C   0  0  0  0  0
    2.8660    0.7611    0.0000 C   0  0  0  0  0
    3.6897    0.2855    0.0000 C   0  0  0  0  0
    4.5133    0.7611    0.0000 C   0  0  0  0  0
    3.6897    2.1877    0.0000 C   0  0  0  0  0
    4.5133    1.7121    0.0000 C   0  0  0  0  0
    2.0000   -3.2122    0.0000 H   0  0  0  0  0
    2.6200    3.2121    0.0000 H   0  0  0  0  0
    2.0000    3.8322    0.0000 H   0  0  0  0  0
    1.3800    3.2122    0.0000 H   0  0  0  0  0
    6.3879   -2.2955    0.0000 H   0  0  0  0  0
    7.2641   -2.3271    0.0000 H   0  0  0  0  0
    7.2957   -1.4509    0.0000 H   0  0  0  0  0
    2.0976   -1.3636    0.0000 H   0  0  0  0  0
    5.6113   -1.4171    0.0000 H   0  0  0  0  0
    2.8660   -2.7122    0.0000 H   0  0  0  0  0
    5.0276   -1.7539    0.0000 H   0  0  0  0  0
    6.1840    0.2157    0.0000 H   0  0  0  0  0
    5.4989    0.6449    0.0000 H   0  0  0  0  0
    4.3760    0.6366    0.0000 H   0  0  0  0  0
    3.6795    0.2987    0.0000 H   0  0  0  0  0
    5.9476    0.1779    0.0000 H   0  0  0  0  0
    5.5490    0.8681    0.0000 H   0  0  0  0  0
    3.6897   -3.1877    0.0000 H   0  0  0  0  0
    5.0503   -2.4022    0.0000 H   0  0  0  0  0
    3.6897    2.8077    0.0000 H   0  0  0  0  0
    5.0503    2.0221    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1 17  1  0  0  0
 10  2  1  6  0  0
  2 23  1  0  0  0
  3  8  1  0  0  0
  3 18  1  0  0  0
  4  6  1  0  0  0
  4  9  1  0  0  0
  4 12  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 13  1  1  0  0
  7 19  1  0  0  0
  8 10  1  0  0  0
  8 30  1  1  0  0
  9 11  1  0  0  0
  9 14  1  0  0  0
  9 31  1  1  0  0
 10 15  1  0  0  0
 10 32  1  0  0  0
 11 16  1  0  0  0
 11 33  1  1  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 20  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 22  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
M  END
>  <ID>
177

>  <ID_CPDBAS_original>
341

>  <Chemical name>
Codeine

>  <CAS_RN>
76-57-3

>  <TD50_Rat>
NP

$$$$
2832
 OpenBabel09110715422D

 52 54  0  0  0  0  0  0  0  0999 V2000
    7.0622   -2.9895    0.0000 O   0  0  0  0  0
    5.3788   -1.8227    0.0000 O   0  0  0  0  0
    8.9077   -2.1008    0.0000 O   0  0  0  0  0
    2.2948   -0.1416    0.0000 O   0  0  0  0  0
    2.7031    1.6588    0.0000 O   0  0  0  0  0
    5.4447    2.7298    0.0000 N   0  0  0  0  0
    7.8863   -3.5560    0.0000 C   0  0  0  0  0
    5.2926   -2.8189    0.0000 C   0  0  0  0  0
    9.8070   -1.6634    0.0000 C   0  0  0  0  0
    2.0000   -1.0971    0.0000 C   0  0  0  0  0
    6.0080    3.5560    0.0000 C   0  0  0  0  0
    5.8786    1.8288    0.0000 C   0  0  0  0  0
    6.8786    1.8288    0.0000 C   0  0  0  0  0
    7.5021    1.0470    0.0000 C   0  0  0  0  0
    7.1408   -1.9926    0.0000 C   0  0  0  0  0
    6.2847   -1.3992    0.0000 C   0  0  0  0  0
    8.0793   -1.5407    0.0000 C   0  0  0  0  0
    3.2697    0.0810    0.0000 C   0  0  0  0  0
    3.4866    1.0375    0.0000 C   0  0  0  0  0
    7.2795    0.0721    0.0000 C   0  0  0  0  0
    5.2551    1.0470    0.0000 C   0  0  0  0  0
    6.3786   -0.3618    0.0000 C   0  0  0  0  0
    5.4776    0.0721    0.0000 C   0  0  0  0  0
    8.1491   -0.5014    0.0000 C   0  0  0  0  0
    4.3686    1.4666    0.0000 C   0  0  0  0  0
    3.8802   -0.6867    0.0000 C   0  0  0  0  0
    4.8610   -0.6906    0.0000 C   0  0  0  0  0
    4.8264    2.7761    0.0000 H   0  0  0  0  0
    7.5351   -4.0669    0.0000 H   0  0  0  0  0
    8.3972   -3.9073    0.0000 H   0  0  0  0  0
    8.2375   -3.0451    0.0000 H   0  0  0  0  0
    5.9102   -2.8724    0.0000 H   0  0  0  0  0
    4.6749   -2.7655    0.0000 H   0  0  0  0  0
    5.2391   -3.4366    0.0000 H   0  0  0  0  0
   10.0781   -2.2210    0.0000 H   0  0  0  0  0
   10.3646   -1.3923    0.0000 H   0  0  0  0  0
    9.5358   -1.1059    0.0000 H   0  0  0  0  0
    1.4075   -0.9144    0.0000 H   0  0  0  0  0
    1.8173   -1.6896    0.0000 H   0  0  0  0  0
    2.5925   -1.2799    0.0000 H   0  0  0  0  0
    6.5203    3.2068    0.0000 H   0  0  0  0  0
    5.4957    3.9053    0.0000 H   0  0  0  0  0
    6.3573    4.0683    0.0000 H   0  0  0  0  0
    6.2084    2.3538    0.0000 H   0  0  0  0  0
    7.4372    2.0978    0.0000 H   0  0  0  0  0
    6.7406    2.4333    0.0000 H   0  0  0  0  0
    8.0607    0.7780    0.0000 H   0  0  0  0  0
    7.8886    1.5317    0.0000 H   0  0  0  0  0
    8.7046   -0.2259    0.0000 H   0  0  0  0  0
    4.3652    2.0866    0.0000 H   0  0  0  0  0
    3.6097   -1.2445    0.0000 H   0  0  0  0  0
    5.1269   -1.2507    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 15  1  0  0  0
  2  8  1  0  0  0
  2 16  1  0  0  0
  3  9  1  0  0  0
  3 17  1  0  0  0
  4 10  1  0  0  0
  4 18  1  0  0  0
  5 19  2  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 20  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 17  2  0  0  0
 16 22  2  0  0  0
 17 24  1  0  0  0
 18 19  1  0  0  0
 18 26  2  0  0  0
 19 25  1  0  0  0
 20 22  1  0  0  0
 20 24  2  0  0  0
 21 23  1  0  0  0
 21 25  2  0  0  0
 22 23  1  0  0  0
 23 27  2  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
M  END
>  <ID>
178

>  <ID_CPDBAS_original>
342

>  <Chemical name>
Colcemid

>  <CAS_RN>
477-30-5

>  <TD50_Rat>
NP

$$$$
63257
 OpenBabel09110715422D

 40 42  0  0  0  0  0  0  0  0999 V2000
    5.4641    2.9400    0.0000 O   0  0  0  0  0
    2.0000   -2.0600    0.0000 O   0  0  0  0  0
    3.7321   -2.0600    0.0000 N   0  0  0  0  0
    2.8660   -0.5600    0.0000 N   0  0  0  0  0
    3.7321   -3.0600    0.0000 C   0  0  0  0  0
    2.8660   -3.5600    0.0000 C   0  0  0  0  0
    4.5981   -3.5600    0.0000 C   0  0  0  0  0
    7.2622   -2.0841    0.0000 C   0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0
    3.7321   -0.0600    0.0000 C   0  0  0  0  0
    4.5981    2.4400    0.0000 C   0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0
    6.3981   -1.5808    0.0000 C   0  0  0  0  0
    3.7321    0.9400    0.0000 C   0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0
    5.4920   -2.0947    0.0000 C   0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0
    3.7321    2.9400    0.0000 C   0  0  0  0  0
    6.3981   -0.5392    0.0000 C   0  0  0  0  0
    2.8660    1.4400    0.0000 C   0  0  0  0  0
    5.4920   -0.0253    0.0000 C   0  0  0  0  0
    2.8660    2.4400    0.0000 C   0  0  0  0  0
    5.4641    3.5600    0.0000 H   0  0  0  0  0
    3.7321   -3.6800    0.0000 H   0  0  0  0  0
    2.5560   -3.0231    0.0000 H   0  0  0  0  0
    2.3291   -3.8700    0.0000 H   0  0  0  0  0
    3.1760   -4.0969    0.0000 H   0  0  0  0  0
    4.2881   -4.0969    0.0000 H   0  0  0  0  0
    5.1350   -3.8700    0.0000 H   0  0  0  0  0
    4.9081   -3.0231    0.0000 H   0  0  0  0  0
    6.9501   -2.6199    0.0000 H   0  0  0  0  0
    7.5742   -1.5484    0.0000 H   0  0  0  0  0
    7.7979   -2.3962    0.0000 H   0  0  0  0  0
    5.4848   -2.7146    0.0000 H   0  0  0  0  0
    5.1350    1.1300    0.0000 H   0  0  0  0  0
    3.7321    3.5600    0.0000 H   0  0  0  0  0
    6.9338   -0.2271    0.0000 H   0  0  0  0  0
    2.3291    1.1300    0.0000 H   0  0  0  0  0
    5.4848    0.5946    0.0000 H   0  0  0  0  0
    2.3291    2.7500    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  1 23  1  0  0  0
  2  9  2  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  3 12  1  0  0  0
  4  9  1  0  0  0
  4 10  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 24  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8 13  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
 10 14  1  0  0  0
 10 15  1  0  0  0
 11 17  1  0  0  0
 11 18  2  0  0  0
 12 15  2  0  0  0
 12 16  1  0  0  0
 13 16  2  0  0  0
 13 19  1  0  0  0
 14 17  2  0  0  0
 14 20  1  0  0  0
 15 21  1  0  0  0
 16 34  1  0  0  0
 17 35  1  0  0  0
 18 22  1  0  0  0
 18 36  1  0  0  0
 19 21  2  0  0  0
 19 37  1  0  0  0
 20 22  2  0  0  0
 20 38  1  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
M  END
>  <ID>
179

>  <ID_CPDBAS_original>
343

>  <Chemical name>
3-Hydroxyproquazone (Compound 50-892)

>  <CAS_RN>
65765-07-3

>  <TD50_Rat>
NP

$$$$
2871
 OpenBabel09110715422D

 38 39  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.5637    0.0000 Cl  0  0  0  0  0
    7.6335   -0.9042    0.0000 S   0  0  0  0  0
    8.1301   -0.0362    0.0000 P   0  0  0  0  0
    8.6268    0.8317    0.0000 O   0  0  0  0  0
    8.9981   -0.5329    0.0000 O   0  0  0  0  0
    7.2622    0.4604    0.0000 O   0  0  0  0  0
    3.7321    0.4363    0.0000 O   0  0  0  0  0
    2.0000    0.4363    0.0000 O   0  0  0  0  0
    9.8622   -0.0296    0.0000 C   0  0  0  0  0
    8.1234    1.6958    0.0000 C   0  0  0  0  0
    8.6201    2.5637    0.0000 C   0  0  0  0  0
   10.7301   -0.5262    0.0000 C   0  0  0  0  0
    3.7321   -2.5637    0.0000 C   0  0  0  0  0
    2.8660   -0.0637    0.0000 C   0  0  0  0  0
    2.8660   -1.0637    0.0000 C   0  0  0  0  0
    6.3981   -0.0429    0.0000 C   0  0  0  0  0
    4.5981   -0.0637    0.0000 C   0  0  0  0  0
    3.7321   -1.5637    0.0000 C   0  0  0  0  0
    4.5981   -1.0637    0.0000 C   0  0  0  0  0
    5.4920    0.4709    0.0000 C   0  0  0  0  0
    6.3981   -1.0846    0.0000 C   0  0  0  0  0
    5.4920   -1.5984    0.0000 C   0  0  0  0  0
    7.6500    1.2954    0.0000 H   0  0  0  0  0
    7.6470    2.0925    0.0000 H   0  0  0  0  0
    9.4618    0.4438    0.0000 H   0  0  0  0  0
   10.2589    0.4469    0.0000 H   0  0  0  0  0
    8.9280    3.1019    0.0000 H   0  0  0  0  0
    8.0820    2.8717    0.0000 H   0  0  0  0  0
    9.1582    2.2558    0.0000 H   0  0  0  0  0
   11.0380    0.0119    0.0000 H   0  0  0  0  0
   11.2682   -0.8342    0.0000 H   0  0  0  0  0
   10.4222   -1.0644    0.0000 H   0  0  0  0  0
    3.1121   -2.5637    0.0000 H   0  0  0  0  0
    3.7321   -3.1837    0.0000 H   0  0  0  0  0
    4.3521   -2.5637    0.0000 H   0  0  0  0  0
    5.4848    1.0909    0.0000 H   0  0  0  0  0
    6.9338   -1.3966    0.0000 H   0  0  0  0  0
    5.4848   -2.2184    0.0000 H   0  0  0  0  0
  1 15  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  4 10  1  0  0  0
  5  9  1  0  0  0
  6 16  1  0  0  0
  7 14  1  0  0  0
  7 17  1  0  0  0
  8 14  2  0  0  0
  9 12  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 18  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 15 18  2  0  0  0
 16 20  2  0  0  0
 16 21  1  0  0  0
 17 19  2  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 19 22  1  0  0  0
 20 36  1  0  0  0
 21 22  2  0  0  0
 21 37  1  0  0  0
 22 38  1  0  0  0
M  END
>  <ID>
180

>  <ID_CPDBAS_original>
347

>  <Chemical name>
Coumaphos

>  <CAS_RN>
56-72-4

>  <TD50_Rat>
NP

$$$$
7610
 OpenBabel09110715422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.7321   -1.9050    0.0000 O   0  0  0  0  0
    3.7321    2.0950    0.0000 N   0  0  0  0  0
    4.5981   -2.4050    0.0000 C   0  0  0  0  0
    2.0000    1.0950    0.0000 C   0  0  0  0  0
    3.7321   -0.9050    0.0000 C   0  0  0  0  0
    3.7321    1.0950    0.0000 C   0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0
    3.1951    2.4050    0.0000 H   0  0  0  0  0
    4.2690    2.4050    0.0000 H   0  0  0  0  0
    4.2881   -2.9419    0.0000 H   0  0  0  0  0
    5.1350   -2.7150    0.0000 H   0  0  0  0  0
    4.9081   -1.8681    0.0000 H   0  0  0  0  0
    1.6900    0.5581    0.0000 H   0  0  0  0  0
    1.4631    1.4050    0.0000 H   0  0  0  0  0
    2.3100    1.6319    0.0000 H   0  0  0  0  0
    2.3291   -0.7150    0.0000 H   0  0  0  0  0
    5.1350   -0.7150    0.0000 H   0  0  0  0  0
    5.1350    0.9050    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  2  6  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  3 15  1  0  0  0
  4  7  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  4 18  1  0  0  0
  5  8  2  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8 19  1  0  0  0
  9 10  2  0  0  0
  9 20  1  0  0  0
 10 21  1  0  0  0
M  END
>  <ID>
181

>  <ID_CPDBAS_original>
349

>  <Chemical name>
m-Cresidine

>  <CAS_RN>
102-50-1

>  <TD50_Rat>
470

$$$$
8445
 OpenBabel09110715422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.3450    0.0000 O   0  0  0  0  0
    4.5981    1.3450    0.0000 N   0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0
    6.3301   -1.6550    0.0000 C   0  0  0  0  0
    3.7321   -0.1550    0.0000 C   0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0
    3.7321   -1.1550    0.0000 C   0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0
    4.0611    1.6550    0.0000 H   0  0  0  0  0
    5.1350    1.6550    0.0000 H   0  0  0  0  0
    1.6900    0.3819    0.0000 H   0  0  0  0  0
    1.4631   -0.4650    0.0000 H   0  0  0  0  0
    2.3100   -0.6919    0.0000 H   0  0  0  0  0
    6.6401   -1.1181    0.0000 H   0  0  0  0  0
    6.8671   -1.9650    0.0000 H   0  0  0  0  0
    6.0201   -2.1919    0.0000 H   0  0  0  0  0
    6.0010    0.1550    0.0000 H   0  0  0  0  0
    3.1951   -1.4650    0.0000 H   0  0  0  0  0
    4.5981   -2.2750    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  2  6  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  3 15  1  0  0  0
  4  7  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  4 18  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  8  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8 19  1  0  0  0
  9 10  2  0  0  0
  9 20  1  0  0  0
 10 21  1  0  0  0
M  END
>  <ID>
182

>  <ID_CPDBAS_original>
350

>  <Chemical name>
p-Cresidine

>  <CAS_RN>
120-71-8

>  <TD50_Rat>
98

$$$$
447466
 OpenBabel09110715422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.5369    1.0600    0.0000 O   0  0  0  0  0
    5.1350   -0.4400    0.0000 C   0  0  0  0  0
    2.5369    0.0600    0.0000 C   0  0  0  0  0
    4.2690    0.0600    0.0000 C   0  0  0  0  0
    3.4030   -0.4400    0.0000 C   0  0  0  0  0
    4.8250   -0.9769    0.0000 H   0  0  0  0  0
    5.6719   -0.7500    0.0000 H   0  0  0  0  0
    5.4450    0.0969    0.0000 H   0  0  0  0  0
    2.0000   -0.2500    0.0000 H   0  0  0  0  0
    4.2690    0.6800    0.0000 H   0  0  0  0  0
    3.4030   -1.0600    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  4  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5 11  1  0  0  0
M  END
>  <ID>
183

>  <ID_CPDBAS_original>
351

>  <Chemical name>
Crotonaldehyde

>  <CAS_RN>
123-73-9

>  <TD50_Rat>
4.2

$$$$
10005
 OpenBabel09110715422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.9400    0.0000 N   0  0  0  0  0
    2.8660    0.9400    0.0000 N   0  0  0  0  0
    3.7321   -0.5600    0.0000 N   0  0  0  0  0
    2.0000   -1.5600    0.0000 N   0  0  0  0  0
    3.7321    0.4400    0.0000 C   0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0
    5.1350    0.6300    0.0000 H   0  0  0  0  0
    4.5981    1.5600    0.0000 H   0  0  0  0  0
    2.3291    0.6300    0.0000 H   0  0  0  0  0
    2.8660    1.5600    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  2  5  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  5  2  0  0  0
  3  6  1  0  0  0
  4  6  3  0  0  0
M  END
>  <ID>
184

>  <ID_CPDBAS_original>
354

>  <Chemical name>
Guanidine, cyano-

>  <CAS_RN>
157480-33-6

>  <TD50_Rat>
NP

$$$$
25051
 OpenBabel09110715422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.9635   -2.5127    0.0000 O   0  0  0  0  0
    8.0420    0.4624    0.0000 O   0  0  0  0  0
    5.7883   -0.7910    0.0000 O   0  0  0  0  0
    5.9787    1.6925    0.0000 O   0  0  0  0  0
    4.6697    0.7414    0.0000 N   0  0  0  0  0
    2.6069    3.0143    0.0000 N   0  0  0  0  0
    4.2937    2.4772    0.0000 N   0  0  0  0  0
    7.3702   -1.5991    0.0000 C   0  0  0  0  0
    5.4787    0.1537    0.0000 C   0  0  0  0  0
    6.7824   -0.7901    0.0000 C   0  0  0  0  0
    7.0904    0.1551    0.0000 C   0  0  0  0  0
    6.2877    0.7414    0.0000 C   0  0  0  0  0
    4.9787    1.6925    0.0000 C   0  0  0  0  0
    3.2732    2.2685    0.0000 C   0  0  0  0  0
    3.6543    0.5092    0.0000 C   0  0  0  0  0
    2.9513    1.2779    0.0000 C   0  0  0  0  0
    7.3279   -3.0143    0.0000 H   0  0  0  0  0
    8.5020    0.0468    0.0000 H   0  0  0  0  0
    2.0000    2.8877    0.0000 H   0  0  0  0  0
    7.8842   -1.9458    0.0000 H   0  0  0  0  0
    7.8009   -1.1531    0.0000 H   0  0  0  0  0
    4.8321   -0.3174    0.0000 H   0  0  0  0  0
    6.5012   -1.3426    0.0000 H   0  0  0  0  0
    7.5282   -0.2839    0.0000 H   0  0  0  0  0
    6.9355    1.2108    0.0000 H   0  0  0  0  0
    3.4695   -0.0826    0.0000 H   0  0  0  0  0
    2.3454    1.1466    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 17  1  0  0  0
 11  2  1  6  0  0
  2 18  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  9  1  0  0  0
  5 13  1  0  0  0
  5 15  1  0  0  0
  6 14  2  0  0  0
  6 19  1  0  0  0
  7 13  2  0  0  0
  7 14  1  0  0  0
 10  8  1  1  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 12  1  0  0  0
  9 22  1  6  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 25  1  6  0  0
 14 16  1  0  0  0
 15 16  2  0  0  0
 15 26  1  0  0  0
 16 27  1  0  0  0
M  END
>  <ID>
185

>  <ID_CPDBAS_original>
357

>  <Chemical name>
Cyclocytidine

>  <CAS_RN>
31698-14-3

>  <TD50_Rat>
NP

$$$$
444041
 OpenBabel09110715422D

147154  0  0  0  0  0  0  0  0999 V2000
    8.4566  -16.4913    0.0000 O   0  0  0  0  0
   74.2652  -28.1520    0.0000 O   0  0  0  0  0
   90.9899    0.3754    0.0000 O   0  0  0  0  0
   77.7379   24.0915    0.0000 O   0  0  0  0  0
   43.5969   40.3585    0.0000 O   0  0  0  0  0
   12.6013   23.0664    0.0000 O   0  0  0  0  0
   38.2715  -39.7571    0.0000 O   0  0  0  0  0
    8.7503  -24.7955    0.0000 O   0  0  0  0  0
   35.7713   43.1523    0.0000 O   0  0  0  0  0
   81.8738  -24.8121    0.0000 O   0  0  0  0  0
   75.6551   32.1356    0.0000 O   0  0  0  0  0
   45.3077  -44.1772    0.0000 O   0  0  0  0  0
   87.2579    1.3754    0.0000 O   0  0  0  0  0
    4.2586   16.3374    0.0000 O   0  0  0  0  0
   81.3027   25.6518    0.0000 O   0  0  0  0  0
   86.7579   -0.4906    0.0000 O   0  0  0  0  0
   36.7500  -43.3386    0.0000 O   0  0  0  0  0
   44.3077   44.1844    0.0000 O   0  0  0  0  0
    4.6386  -17.2437    0.0000 O   0  0  0  0  0
    8.1984   23.9803    0.0000 O   0  0  0  0  0
   76.3743  -31.4222    0.0000 O   0  0  0  0  0
   36.6986   40.5010    0.0000 O   0  0  0  0  0
   79.3795  -23.5206    0.0000 O   0  0  0  0  0
    6.9732   15.6158    0.0000 O   0  0  0  0  0
   89.4899    0.5094    0.0000 O   0  0  0  0  0
   44.9757  -41.3881    0.0000 O   0  0  0  0  0
   10.8717  -22.9546    0.0000 O   0  0  0  0  0
   73.9820   29.8795    0.0000 O   0  0  0  0  0
   61.3155  -40.2460    0.0000 O   0  0  0  0  0
   20.9925  -35.8335    0.0000 O   0  0  0  0  0
   20.9925   35.8521    0.0000 O   0  0  0  0  0
   87.6102   -9.3590    0.0000 O   0  0  0  0  0
   87.6102    9.3777    0.0000 O   0  0  0  0  0
    2.0000    0.0094    0.0000 O   0  0  0  0  0
   61.3155   40.2647    0.0000 O   0  0  0  0  0
   73.6303  -28.9247    0.0000 C   0  0  0  0  0
   90.4899   -0.4906    0.0000 C   0  0  0  0  0
   78.3993   23.3415    0.0000 C   0  0  0  0  0
   37.2756  -39.6656    0.0000 C   0  0  0  0  0
   44.5889   40.4846    0.0000 C   0  0  0  0  0
   11.7634   22.5206    0.0000 C   0  0  0  0  0
    7.9730  -15.6160    0.0000 C   0  0  0  0  0
   88.6239    1.0094    0.0000 C   0  0  0  0  0
   53.2161  -42.5822    0.0000 C   0  0  0  0  0
   68.8091   36.4042    0.0000 C   0  0  0  0  0
   84.9950  -17.3727    0.0000 C   0  0  0  0  0
   14.5112  -30.4436    0.0000 C   0  0  0  0  0
   28.3949   39.8847    0.0000 C   0  0  0  0  0
    2.8202    8.3989    0.0000 C   0  0  0  0  0
   36.6986  -40.4823    0.0000 C   0  0  0  0  0
    6.9732  -15.5971    0.0000 C   0  0  0  0  0
   73.9820  -29.8608    0.0000 C   0  0  0  0  0
   10.8717   22.9733    0.0000 C   0  0  0  0  0
   89.4899   -0.4906    0.0000 C   0  0  0  0  0
   44.9757   41.4068    0.0000 C   0  0  0  0  0
   79.3795   23.5393    0.0000 C   0  0  0  0  0
    5.2497   16.4708    0.0000 C   0  0  0  0  0
   36.4382   42.4072    0.0000 C   0  0  0  0  0
    9.1965  -23.9005    0.0000 C   0  0  0  0  0
   75.4130   31.1654    0.0000 C   0  0  0  0  0
   87.7579    0.5094    0.0000 C   0  0  0  0  0
   44.8177  -43.3055    0.0000 C   0  0  0  0  0
   80.8773  -24.7280    0.0000 C   0  0  0  0  0
   87.7579   -0.4906    0.0000 C   0  0  0  0  0
    9.1965   23.9192    0.0000 C   0  0  0  0  0
   80.8773   24.7467    0.0000 C   0  0  0  0  0
   36.4382  -42.3885    0.0000 C   0  0  0  0  0
   75.4130  -31.1467    0.0000 C   0  0  0  0  0
    5.2497  -16.4521    0.0000 C   0  0  0  0  0
   44.8177   43.3242    0.0000 C   0  0  0  0  0
   68.8091  -36.3855    0.0000 C   0  0  0  0  0
   14.5112   30.4623    0.0000 C   0  0  0  0  0
    2.8202   -8.3802    0.0000 C   0  0  0  0  0
   53.2161   42.6009    0.0000 C   0  0  0  0  0
   88.6239   -0.9906    0.0000 C   0  0  0  0  0
   84.9950   17.3914    0.0000 C   0  0  0  0  0
   28.3949  -39.8660    0.0000 C   0  0  0  0  0
    9.0764  -16.5030    0.0000 H   0  0  0  0  0
   38.6292  -39.2507    0.0000 H   0  0  0  0  0
   74.0471  -27.5716    0.0000 H   0  0  0  0  0
   91.6099    0.3754    0.0000 H   0  0  0  0  0
   77.1301   23.9689    0.0000 H   0  0  0  0  0
   43.3571   39.7868    0.0000 H   0  0  0  0  0
   13.1541   22.7857    0.0000 H   0  0  0  0  0
   75.2092   32.5664    0.0000 H   0  0  0  0  0
   82.2279  -24.3032    0.0000 H   0  0  0  0  0
   45.9276  -44.1844    0.0000 H   0  0  0  0  0
   86.6379    1.3754    0.0000 H   0  0  0  0  0
   35.1644   43.0253    0.0000 H   0  0  0  0  0
    4.0230   15.7639    0.0000 H   0  0  0  0  0
    9.0926  -25.3125    0.0000 H   0  0  0  0  0
   80.9487   26.1607    0.0000 H   0  0  0  0  0
   37.3568  -43.4657    0.0000 H   0  0  0  0  0
   43.6878   44.1772    0.0000 H   0  0  0  0  0
   86.4479   -1.0276    0.0000 H   0  0  0  0  0
   76.8203  -30.9914    0.0000 H   0  0  0  0  0
    7.8562   23.4633    0.0000 H   0  0  0  0  0
    4.8743  -17.8171    0.0000 H   0  0  0  0  0
   78.6256   22.7643    0.0000 H   0  0  0  0  0
   77.8702   23.0184    0.0000 H   0  0  0  0  0
   73.2269  -28.4538    0.0000 H   0  0  0  0  0
    7.8769  -15.0035    0.0000 H   0  0  0  0  0
    8.5595  -15.4150    0.0000 H   0  0  0  0  0
   37.4387  -39.0675    0.0000 H   0  0  0  0  0
   45.1936   40.3478    0.0000 H   0  0  0  0  0
   44.5591   39.8654    0.0000 H   0  0  0  0  0
   73.0966  -29.2402    0.0000 H   0  0  0  0  0
   36.7149  -39.4012    0.0000 H   0  0  0  0  0
   90.3823   -1.1012    0.0000 H   0  0  0  0  0
   12.1869   22.0677    0.0000 H   0  0  0  0  0
   11.3910   22.0249    0.0000 H   0  0  0  0  0
   91.0725   -0.7027    0.0000 H   0  0  0  0  0
   29.0974   40.2674    0.0000 H   0  0  0  0  0
   68.3120   37.0310    0.0000 H   0  0  0  0  0
   87.9311    1.4094    0.0000 H   0  0  0  0  0
   14.8609  -31.1631    0.0000 H   0  0  0  0  0
   54.0079  -42.6969    0.0000 H   0  0  0  0  0
   85.5346  -16.7820    0.0000 H   0  0  0  0  0
    2.4212    7.7055    0.0000 H   0  0  0  0  0
   79.1819   22.9516    0.0000 H   0  0  0  0  0
   36.4390  -39.9193    0.0000 H   0  0  0  0  0
   45.3509   40.9133    0.0000 H   0  0  0  0  0
   89.7999   -1.0276    0.0000 H   0  0  0  0  0
   11.0590   22.3822    0.0000 H   0  0  0  0  0
    7.2932  -15.0661    0.0000 H   0  0  0  0  0
   73.3704  -29.7594    0.0000 H   0  0  0  0  0
   44.5015  -43.8388    0.0000 H   0  0  0  0  0
    8.5777  -23.9384    0.0000 H   0  0  0  0  0
    4.8708   16.9615    0.0000 H   0  0  0  0  0
   81.1411  -25.2891    0.0000 H   0  0  0  0  0
   87.1379    0.5094    0.0000 H   0  0  0  0  0
   36.6315   42.9963    0.0000 H   0  0  0  0  0
   76.0090   31.3362    0.0000 H   0  0  0  0  0
    4.6352  -16.3694    0.0000 H   0  0  0  0  0
    8.9199   24.4741    0.0000 H   0  0  0  0  0
   45.1215   43.8647    0.0000 H   0  0  0  0  0
   81.4951   24.7989    0.0000 H   0  0  0  0  0
   36.0247  -42.8505    0.0000 H   0  0  0  0  0
   87.4479   -1.0276    0.0000 H   0  0  0  0  0
   75.5631  -31.7482    0.0000 H   0  0  0  0  0
   85.5346   16.8007    0.0000 H   0  0  0  0  0
   14.8609   31.1818    0.0000 H   0  0  0  0  0
   54.0079   42.7156    0.0000 H   0  0  0  0  0
    2.8980   -9.1764    0.0000 H   0  0  0  0  0
   29.0974  -40.2487    0.0000 H   0  0  0  0  0
   68.3120  -37.0123    0.0000 H   0  0  0  0  0
   87.9311   -1.3906    0.0000 H   0  0  0  0  0
  1 42  1  0  0  0
  1 78  1  0  0  0
  2 36  1  0  0  0
  2 80  1  0  0  0
  3 37  1  0  0  0
  3 81  1  0  0  0
  4 38  1  0  0  0
  4 82  1  0  0  0
  5 40  1  0  0  0
  5 83  1  0  0  0
  6 41  1  0  0  0
  6 84  1  0  0  0
  7 39  1  0  0  0
  7 79  1  0  0  0
 59  8  1  6  0  0
  8 91  1  0  0  0
 58  9  1  6  0  0
  9 89  1  0  0  0
 63 10  1  6  0  0
 10 86  1  0  0  0
 60 11  1  6  0  0
 11 85  1  0  0  0
 62 12  1  6  0  0
 12 87  1  0  0  0
 61 13  1  1  0  0
 13 88  1  0  0  0
 57 14  1  6  0  0
 14 90  1  0  0  0
 66 15  1  1  0  0
 15 92  1  0  0  0
 64 16  1  6  0  0
 16 95  1  0  0  0
 67 17  1  1  0  0
 17 93  1  0  0  0
 70 18  1  1  0  0
 18 94  1  0  0  0
 69 19  1  1  0  0
 19 98  1  0  0  0
 65 20  1  1  0  0
 20 97  1  0  0  0
 68 21  1  1  0  0
 21 96  1  0  0  0
 22 48  1  0  0  0
 22 55  1  0  0  0
 23 46  1  0  0  0
 23 52  1  0  0  0
 24 49  1  0  0  0
 24 53  1  0  0  0
 25 43  1  0  0  0
 25 54  1  0  0  0
 26 44  1  0  0  0
 26 50  1  0  0  0
 27 47  1  0  0  0
 27 51  1  0  0  0
 28 45  1  0  0  0
 28 56  1  0  0  0
 29 44  1  0  0  0
 29 71  1  0  0  0
 30 47  1  0  0  0
 30 77  1  0  0  0
 31 48  1  0  0  0
 31 72  1  0  0  0
 32 46  1  0  0  0
 32 75  1  0  0  0
 33 43  1  0  0  0
 33 76  1  0  0  0
 34 49  1  0  0  0
 34 73  1  0  0  0
 35 45  1  0  0  0
 35 74  1  0  0  0
 52 36  1  1  0  0
 36101  1  0  0  0
 36107  1  0  0  0
 54 37  1  6  0  0
 37109  1  0  0  0
 37112  1  0  0  0
 56 38  1  1  0  0
 38 99  1  0  0  0
 38100  1  0  0  0
 50 39  1  1  0  0
 39104  1  0  0  0
 39108  1  0  0  0
 55 40  1  1  0  0
 40105  1  0  0  0
 40106  1  0  0  0
 53 41  1  1  0  0
 41110  1  0  0  0
 41111  1  0  0  0
 51 42  1  1  0  0
 42102  1  0  0  0
 42103  1  0  0  0
 43 61  1  0  0  0
 43115  1  6  0  0
 44 62  1  0  0  0
 44117  1  1  0  0
 45 60  1  0  0  0
 45114  1  1  0  0
 46 63  1  0  0  0
 46118  1  1  0  0
 47 59  1  0  0  0
 47116  1  1  0  0
 48 58  1  0  0  0
 48113  1  1  0  0
 49 57  1  0  0  0
 49119  1  1  0  0
 50 77  1  0  0  0
 50121  1  0  0  0
 51 73  1  0  0  0
 51125  1  0  0  0
 52 71  1  0  0  0
 52126  1  0  0  0
 53 72  1  0  0  0
 53124  1  0  0  0
 54 75  1  0  0  0
 54123  1  0  0  0
 55 74  1  0  0  0
 55122  1  0  0  0
 56 76  1  0  0  0
 56120  1  0  0  0
 57 65  1  0  0  0
 57129  1  0  0  0
 58 70  1  0  0  0
 58132  1  0  0  0
 59 69  1  0  0  0
 59128  1  0  0  0
 60 66  1  0  0  0
 60133  1  0  0  0
 61 64  1  0  0  0
 61131  1  0  0  0
 62 67  1  0  0  0
 62127  1  0  0  0
 63 68  1  0  0  0
 63130  1  0  0  0
 64 75  1  0  0  0
 64139  1  0  0  0
 65 72  1  0  0  0
 65135  1  0  0  0
 66 76  1  0  0  0
 66137  1  0  0  0
 67 77  1  0  0  0
 67138  1  0  0  0
 68 71  1  0  0  0
 68140  1  0  0  0
 69 73  1  0  0  0
 69134  1  0  0  0
 70 74  1  0  0  0
 70136  1  0  0  0
 71146  1  1  0  0
 72142  1  1  0  0
 73144  1  1  0  0
 74143  1  1  0  0
 75147  1  6  0  0
 76141  1  1  0  0
 77145  1  1  0  0
M  END
>  <ID>
186

>  <ID_CPDBAS_original>
358

>  <Chemical name>
beta-Cyclodextrin

>  <CAS_RN>
7585-39-9

>  <TD50_Rat>
NP

$$$$
7967
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.5000    0.0000 O   0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0
    3.7321   -0.0000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    2.4675   -1.9749    0.0000 H   0  0  0  0  0
    3.2646   -1.9749    0.0000 H   0  0  0  0  0
    1.3894   -0.8923    0.0000 H   0  0  0  0  0
    1.7879   -1.5826    0.0000 H   0  0  0  0  0
    3.9441   -1.5826    0.0000 H   0  0  0  0  0
    4.3426   -0.8923    0.0000 H   0  0  0  0  0
    3.9441    0.5826    0.0000 H   0  0  0  0  0
    4.3426   -0.1077    0.0000 H   0  0  0  0  0
    1.3894   -0.1077    0.0000 H   0  0  0  0  0
    1.7879    0.5826    0.0000 H   0  0  0  0  0
  1  7  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  3  5  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  6  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  7  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
M  END
>  <ID>
187

>  <ID_CPDBAS_original>
359

>  <Chemical name>
Cyclohexanone

>  <CAS_RN>
108-94-1

>  <TD50_Rat>
NP

$$$$
14500
 OpenBabel09110715422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6750    1.2094    0.0000 O   0  0  0  0  0
    2.8090    0.7094    0.0000 N   0  0  0  0  0
    2.3090   -1.8294    0.0000 C   0  0  0  0  0
    3.3090   -1.8294    0.0000 C   0  0  0  0  0
    3.6180   -0.8784    0.0000 C   0  0  0  0  0
    2.0000   -0.8784    0.0000 C   0  0  0  0  0
    2.8090   -0.2906    0.0000 C   0  0  0  0  0
    3.6750    1.8294    0.0000 H   0  0  0  0  0
    1.7026   -1.9583    0.0000 H   0  0  0  0  0
    2.3738   -2.4460    0.0000 H   0  0  0  0  0
    3.2442   -2.4460    0.0000 H   0  0  0  0  0
    3.9155   -1.9583    0.0000 H   0  0  0  0  0
    4.1844   -1.1305    0.0000 H   0  0  0  0  0
    3.9280   -0.3414    0.0000 H   0  0  0  0  0
    1.6900   -0.3414    0.0000 H   0  0  0  0  0
    1.4336   -1.1305    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  8  1  0  0  0
  2  7  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  7  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
M  END
>  <ID>
188

>  <ID_CPDBAS_original>
363

>  <Chemical name>
Cyclopentanone oxime

>  <CAS_RN>
1192-28-5

>  <TD50_Rat>
40.9

$$$$
2907
 OpenBabel09110715422D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.0000    0.0000 Cl  0  0  0  0  0
    5.0000   -2.7321    0.0000 Cl  0  0  0  0  0
    5.0000    0.7321    0.0000 P   0  0  0  0  0
    5.8660    1.2321    0.0000 O   0  0  0  0  0
    5.5000   -0.1340    0.0000 O   0  0  0  0  0
    4.5000   -0.1340    0.0000 N   0  0  0  0  0
    4.1340    1.2321    0.0000 N   0  0  0  0  0
    3.0000   -1.0000    0.0000 C   0  0  0  0  0
    4.5000   -1.8660    0.0000 C   0  0  0  0  0
    5.0000   -1.0000    0.0000 C   0  0  0  0  0
    3.5000   -0.1340    0.0000 C   0  0  0  0  0
    5.8660    2.2321    0.0000 C   0  0  0  0  0
    4.1340    2.2321    0.0000 C   0  0  0  0  0
    5.0000    2.7321    0.0000 C   0  0  0  0  0
    3.5970    0.9221    0.0000 H   0  0  0  0  0
    3.5826   -1.2121    0.0000 H   0  0  0  0  0
    2.8923   -1.6106    0.0000 H   0  0  0  0  0
    4.0251   -2.2646    0.0000 H   0  0  0  0  0
    4.0251   -1.4675    0.0000 H   0  0  0  0  0
    5.4749   -1.3985    0.0000 H   0  0  0  0  0
    5.4749   -0.6015    0.0000 H   0  0  0  0  0
    3.6077    0.4766    0.0000 H   0  0  0  0  0
    2.9174    0.0781    0.0000 H   0  0  0  0  0
    6.0781    2.8147    0.0000 H   0  0  0  0  0
    6.4766    2.1244    0.0000 H   0  0  0  0  0
    3.5234    2.1244    0.0000 H   0  0  0  0  0
    3.9219    2.8147    0.0000 H   0  0  0  0  0
    4.6015    3.2070    0.0000 H   0  0  0  0  0
    5.3985    3.2070    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  4 12  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
  7 13  1  0  0  0
  7 15  1  0  0  0
  8 11  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
 12 14  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 13 27  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
M  END
>  <ID>
189

>  <ID_CPDBAS_original>
364

>  <Chemical name>
Cyclophosphamide

>  <CAS_RN>
50-18-0

>  <TD50_Rat>
2.21

$$$$
5284373
 OpenBabel09110715422D

196196  0  0  0  0  0  0  0  0999 V2000
    9.1235   -5.6277    0.0000 O   0  0  0  0  0
   10.7372   -4.9728    0.0000 O   0  0  0  0  0
    6.6840    6.7383    0.0000 O   0  0  0  0  0
   13.8725   -3.3565    0.0000 O   0  0  0  0  0
   15.6361   -0.3017    0.0000 O   0  0  0  0  0
   15.4683    3.2216    0.0000 O   0  0  0  0  0
    4.4532   -2.4571    0.0000 O   0  0  0  0  0
    7.2259   -4.6375    0.0000 O   0  0  0  0  0
    4.1312    4.3042    0.0000 O   0  0  0  0  0
   10.1476    7.4058    0.0000 O   0  0  0  0  0
   13.4222    6.0949    0.0000 O   0  0  0  0  0
    3.2996    0.8763    0.0000 O   0  0  0  0  0
   12.3963   -3.2509    0.0000 N   0  0  0  0  0
   14.3372   -1.0110    0.0000 N   0  0  0  0  0
   14.7590    1.9227    0.0000 N   0  0  0  0  0
    9.5525   -4.0859    0.0000 N   0  0  0  0  0
    8.0706    6.2211    0.0000 N   0  0  0  0  0
    4.3460    1.9227    0.0000 N   0  0  0  0  0
    4.7678   -1.0110    0.0000 N   0  0  0  0  0
    5.5772    4.6187    0.0000 N   0  0  0  0  0
   13.5278    4.6187    0.0000 N   0  0  0  0  0
    6.7087   -3.2509    0.0000 N   0  0  0  0  0
   11.0344    6.2211    0.0000 N   0  0  0  0  0
    7.7129   -5.7285    0.0000 C   0  0  0  0  0
   15.6473   -2.5521    0.0000 C   0  0  0  0  0
   16.6943    1.3345    0.0000 C   0  0  0  0  0
    2.6548    3.0324    0.0000 C   0  0  0  0  0
    9.3729    8.3155    0.0000 C   0  0  0  0  0
    8.3678   -4.9728    0.0000 C   0  0  0  0  0
   11.8791   -4.6375    0.0000 C   0  0  0  0  0
    5.6828    6.0949    0.0000 C   0  0  0  0  0
   14.6518   -2.4571    0.0000 C   0  0  0  0  0
   15.8055    0.8763    0.0000 C   0  0  0  0  0
    5.2326   -3.3565    0.0000 C   0  0  0  0  0
    3.6368    3.2216    0.0000 C   0  0  0  0  0
    8.9575    7.4058    0.0000 C   0  0  0  0  0
    8.0400   -6.6736    0.0000 C   0  0  0  0  0
   12.9370   -4.0922    0.0000 C   0  0  0  0  0
   15.2469   -1.4264    0.0000 C   0  0  0  0  0
   15.7489    2.0650    0.0000 C   0  0  0  0  0
    9.5525   -5.0859    0.0000 C   0  0  0  0  0
    7.7889    7.1806    0.0000 C   0  0  0  0  0
    3.3562    2.0650    0.0000 C   0  0  0  0  0
    3.8582   -1.4264    0.0000 C   0  0  0  0  0
    6.7310   -5.5393    0.0000 C   0  0  0  0  0
   16.0627   -3.4617    0.0000 C   0  0  0  0  0
   16.2273   -1.7375    0.0000 C   0  0  0  0  0
   17.5356    0.7938    0.0000 C   0  0  0  0  0
   16.7419    2.3334    0.0000 C   0  0  0  0  0
    2.0000    3.7882    0.0000 C   0  0  0  0  0
    2.3278    2.0873    0.0000 C   0  0  0  0  0
    8.7928    9.1300    0.0000 C   0  0  0  0  0
   10.3684    8.4105    0.0000 C   0  0  0  0  0
   12.8690   -4.7798    0.0000 C   0  0  0  0  0
   11.2610   -5.4236    0.0000 C   0  0  0  0  0
    4.6930    5.9526    0.0000 C   0  0  0  0  0
    6.0545    7.0232    0.0000 C   0  0  0  0  0
    5.5143   -4.3160    0.0000 C   0  0  0  0  0
   14.9739    4.3042    0.0000 C   0  0  0  0  0
   12.4210    6.7383    0.0000 C   0  0  0  0  0
    7.0573   -9.1300    0.0000 C   0  0  0  0  0
   11.5075   -3.7091    0.0000 C   0  0  0  0  0
    6.3010    5.3088    0.0000 C   0  0  0  0  0
   13.8372   -1.8770    0.0000 C   0  0  0  0  0
   14.8066    0.9238    0.0000 C   0  0  0  0  0
   14.1079    3.8042    0.0000 C   0  0  0  0  0
    5.9227   -2.6328    0.0000 C   0  0  0  0  0
    8.5570   -3.9909    0.0000 C   0  0  0  0  0
    4.5818    2.8945    0.0000 C   0  0  0  0  0
    9.0525    6.4104    0.0000 C   0  0  0  0  0
   11.9628    5.8495    0.0000 C   0  0  0  0  0
    4.4407   -0.0660    0.0000 C   0  0  0  0  0
    7.3851   -7.4293    0.0000 C   0  0  0  0  0
    7.7122   -8.3743    0.0000 C   0  0  0  0  0
   10.5480   -3.9909    0.0000 C   0  0  0  0  0
    7.1422    5.8495    0.0000 C   0  0  0  0  0
   13.1824   -2.6328    0.0000 C   0  0  0  0  0
   14.6643   -0.0660    0.0000 C   0  0  0  0  0
   14.5233    2.8945    0.0000 C   0  0  0  0  0
    5.2678   -1.8770    0.0000 C   0  0  0  0  0
    7.5976   -3.7091    0.0000 C   0  0  0  0  0
    4.9972    3.8042    0.0000 C   0  0  0  0  0
   10.0525    6.4104    0.0000 C   0  0  0  0  0
   12.8041    5.3088    0.0000 C   0  0  0  0  0
    4.2984    0.9238    0.0000 C   0  0  0  0  0
    9.0062   -6.2365    0.0000 H   0  0  0  0  0
    5.1087    5.0247    0.0000 H   0  0  0  0  0
   13.9964    5.0247    0.0000 H   0  0  0  0  0
    6.3735   -3.7725    0.0000 H   0  0  0  0  0
   11.2091    6.8160    0.0000 H   0  0  0  0  0
    7.5101   -5.1426    0.0000 H   0  0  0  0  0
   15.2876   -3.0572    0.0000 H   0  0  0  0  0
   17.2454    1.6186    0.0000 H   0  0  0  0  0
    2.0460    2.9150    0.0000 H   0  0  0  0  0
    8.7557    8.2565    0.0000 H   0  0  0  0  0
    8.9537   -4.7700    0.0000 H   0  0  0  0  0
   11.2655   -4.5493    0.0000 H   0  0  0  0  0
    5.2996    6.5822    0.0000 H   0  0  0  0  0
   14.8685   -1.8761    0.0000 H   0  0  0  0  0
   14.1411   -2.8086    0.0000 H   0  0  0  0  0
   15.6737    1.4821    0.0000 H   0  0  0  0  0
   15.5660    0.3044    0.0000 H   0  0  0  0  0
    4.6771   -3.6318    0.0000 H   0  0  0  0  0
    4.8650   -2.8572    0.0000 H   0  0  0  0  0
    3.5925    2.6032    0.0000 H   0  0  0  0  0
    4.0277    3.7028    0.0000 H   0  0  0  0  0
    9.5689    7.3030    0.0000 H   0  0  0  0  0
    8.5156    7.8408    0.0000 H   0  0  0  0  0
    8.5818   -6.3721    0.0000 H   0  0  0  0  0
    8.4310   -7.1548    0.0000 H   0  0  0  0  0
   12.4154   -4.4274    0.0000 H   0  0  0  0  0
   13.2722   -4.6137    0.0000 H   0  0  0  0  0
   13.4585   -3.7570    0.0000 H   0  0  0  0  0
   15.5044   -0.8624    0.0000 H   0  0  0  0  0
   15.8108   -1.6839    0.0000 H   0  0  0  0  0
   14.9893   -1.9904    0.0000 H   0  0  0  0  0
   16.3625    2.1533    0.0000 H   0  0  0  0  0
   15.8371    1.4513    0.0000 H   0  0  0  0  0
   15.6606    2.6787    0.0000 H   0  0  0  0  0
   10.1725   -5.0859    0.0000 H   0  0  0  0  0
    9.5525   -5.7059    0.0000 H   0  0  0  0  0
    8.9325   -5.0859    0.0000 H   0  0  0  0  0
    8.3837    7.3553    0.0000 H   0  0  0  0  0
    7.6142    7.7755    0.0000 H   0  0  0  0  0
    7.1940    7.0059    0.0000 H   0  0  0  0  0
    3.4444    2.6787    0.0000 H   0  0  0  0  0
    2.7425    2.1533    0.0000 H   0  0  0  0  0
    3.2679    1.4513    0.0000 H   0  0  0  0  0
    3.6006   -0.8624    0.0000 H   0  0  0  0  0
    3.2942   -1.6839    0.0000 H   0  0  0  0  0
    4.1157   -1.9904    0.0000 H   0  0  0  0  0
    6.6137   -6.1481    0.0000 H   0  0  0  0  0
    6.1222   -5.4220    0.0000 H   0  0  0  0  0
    6.8483   -4.9305    0.0000 H   0  0  0  0  0
   15.4987   -3.7193    0.0000 H   0  0  0  0  0
   16.3203   -4.0257    0.0000 H   0  0  0  0  0
   16.6267   -3.2042    0.0000 H   0  0  0  0  0
   16.7324   -2.0972    0.0000 H   0  0  0  0  0
   16.5870   -1.2325    0.0000 H   0  0  0  0  0
   15.7223   -1.3779    0.0000 H   0  0  0  0  0
   17.2004    0.2723    0.0000 H   0  0  0  0  0
   18.0572    0.4587    0.0000 H   0  0  0  0  0
   17.8708    1.3154    0.0000 H   0  0  0  0  0
   17.3612    2.3039    0.0000 H   0  0  0  0  0
   16.7714    2.9527    0.0000 H   0  0  0  0  0
   16.1226    2.3629    0.0000 H   0  0  0  0  0
    2.4686    4.1941    0.0000 H   0  0  0  0  0
    1.5940    4.2568    0.0000 H   0  0  0  0  0
    1.5314    3.3822    0.0000 H   0  0  0  0  0
    1.7419    2.2900    0.0000 H   0  0  0  0  0
    2.1251    1.5014    0.0000 H   0  0  0  0  0
    2.9137    1.8845    0.0000 H   0  0  0  0  0
   10.3094    9.0277    0.0000 H   0  0  0  0  0
   10.9855    8.4695    0.0000 H   0  0  0  0  0
   10.4273    7.7933    0.0000 H   0  0  0  0  0
    8.2878    8.7704    0.0000 H   0  0  0  0  0
    8.4332    9.6351    0.0000 H   0  0  0  0  0
    9.2979    9.4897    0.0000 H   0  0  0  0  0
   13.4827   -4.8681    0.0000 H   0  0  0  0  0
   12.7807   -5.3935    0.0000 H   0  0  0  0  0
   12.9572   -4.1661    0.0000 H   0  0  0  0  0
   10.7736   -5.0403    0.0000 H   0  0  0  0  0
   11.7483   -5.8068    0.0000 H   0  0  0  0  0
   10.8777   -5.9109    0.0000 H   0  0  0  0  0
    5.4789    7.2537    0.0000 H   0  0  0  0  0
    6.2849    7.5988    0.0000 H   0  0  0  0  0
    6.6301    6.7928    0.0000 H   0  0  0  0  0
    4.7812    5.3389    0.0000 H   0  0  0  0  0
    4.0793    5.8643    0.0000 H   0  0  0  0  0
    4.6048    6.5662    0.0000 H   0  0  0  0  0
    6.1092   -4.1413    0.0000 H   0  0  0  0  0
    5.6890   -4.9109    0.0000 H   0  0  0  0  0
    4.9194   -4.4907    0.0000 H   0  0  0  0  0
   14.6639    4.8411    0.0000 H   0  0  0  0  0
   15.5108    4.6142    0.0000 H   0  0  0  0  0
   15.2839    3.7672    0.0000 H   0  0  0  0  0
   11.8700    7.0224    0.0000 H   0  0  0  0  0
   12.7051    7.2894    0.0000 H   0  0  0  0  0
   12.9721    6.4542    0.0000 H   0  0  0  0  0
    7.5259   -9.5361    0.0000 H   0  0  0  0  0
    6.6513   -9.5986    0.0000 H   0  0  0  0  0
    6.5888   -8.7240    0.0000 H   0  0  0  0  0
   12.0884   -3.9258    0.0000 H   0  0  0  0  0
    5.6825    5.3530    0.0000 H   0  0  0  0  0
   14.4431   -1.7452    0.0000 H   0  0  0  0  0
   15.2450    1.3623    0.0000 H   0  0  0  0  0
   14.2397    4.4100    0.0000 H   0  0  0  0  0
    5.9669   -3.2512    0.0000 H   0  0  0  0  0
    9.0365   -4.6313    0.0000 H   0  0  0  0  0
    4.0376    2.5974    0.0000 H   0  0  0  0  0
    8.5562    6.7819    0.0000 H   0  0  0  0  0
   11.7461    6.4304    0.0000 H   0  0  0  0  0
    5.0433    0.0802    0.0000 H   0  0  0  0  0
    3.8517    0.1275    0.0000 H   0  0  0  0  0
    6.7763   -7.3119    0.0000 H   0  0  0  0  0
    8.3210   -8.4916    0.0000 H   0  0  0  0  0
 29  1  1  6  0  0
  1 86  1  0  0  0
  2 75  2  0  0  0
  3 76  2  0  0  0
  4 77  2  0  0  0
  5 78  2  0  0  0
  6 79  2  0  0  0
  7 80  2  0  0  0
  8 81  2  0  0  0
  9 82  2  0  0  0
 10 83  2  0  0  0
 11 84  2  0  0  0
 12 85  2  0  0  0
 13 38  1  0  0  0
 13 62  1  0  0  0
 13 77  1  0  0  0
 14 39  1  0  0  0
 14 64  1  0  0  0
 14 78  1  0  0  0
 15 40  1  0  0  0
 15 65  1  0  0  0
 15 79  1  0  0  0
 16 41  1  0  0  0
 16 68  1  0  0  0
 16 75  1  0  0  0
 17 42  1  0  0  0
 17 70  1  0  0  0
 17 76  1  0  0  0
 18 43  1  0  0  0
 18 69  1  0  0  0
 18 85  1  0  0  0
 19 44  1  0  0  0
 19 72  1  0  0  0
 19 80  1  0  0  0
 20 63  1  0  0  0
 20 82  1  0  0  0
 20 87  1  0  0  0
 21 66  1  0  0  0
 21 84  1  0  0  0
 21 88  1  0  0  0
 22 67  1  0  0  0
 22 81  1  0  0  0
 22 89  1  0  0  0
 23 71  1  0  0  0
 23 83  1  0  0  0
 23 90  1  0  0  0
 24 29  1  0  0  0
 24 37  1  0  0  0
 24 45  1  1  0  0
 24 91  1  0  0  0
 25 32  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 25 92  1  0  0  0
 26 33  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 26 93  1  0  0  0
 27 35  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
 27 94  1  0  0  0
 28 36  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 28 95  1  0  0  0
 29 68  1  0  0  0
 29 96  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 62 30  1  1  0  0
 30 97  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
 63 31  1  1  0  0
 31 98  1  0  0  0
 64 32  1  1  0  0
 32 99  1  0  0  0
 32100  1  0  0  0
 65 33  1  1  0  0
 33101  1  0  0  0
 33102  1  0  0  0
 34 58  1  0  0  0
 67 34  1  1  0  0
 34103  1  0  0  0
 34104  1  0  0  0
 69 35  1  1  0  0
 35105  1  0  0  0
 35106  1  0  0  0
 70 36  1  1  0  0
 36107  1  0  0  0
 36108  1  0  0  0
 37 73  1  0  0  0
 37109  1  0  0  0
 37110  1  0  0  0
 38111  1  0  0  0
 38112  1  0  0  0
 38113  1  0  0  0
 39114  1  0  0  0
 39115  1  0  0  0
 39116  1  0  0  0
 40117  1  0  0  0
 40118  1  0  0  0
 40119  1  0  0  0
 41120  1  0  0  0
 41121  1  0  0  0
 41122  1  0  0  0
 42123  1  0  0  0
 42124  1  0  0  0
 42125  1  0  0  0
 43126  1  0  0  0
 43127  1  0  0  0
 43128  1  0  0  0
 44129  1  0  0  0
 44130  1  0  0  0
 44131  1  0  0  0
 45132  1  0  0  0
 45133  1  0  0  0
 45134  1  0  0  0
 46135  1  0  0  0
 46136  1  0  0  0
 46137  1  0  0  0
 47138  1  0  0  0
 47139  1  0  0  0
 47140  1  0  0  0
 48141  1  0  0  0
 48142  1  0  0  0
 48143  1  0  0  0
 49144  1  0  0  0
 49145  1  0  0  0
 49146  1  0  0  0
 50147  1  0  0  0
 50148  1  0  0  0
 50149  1  0  0  0
 51150  1  0  0  0
 51151  1  0  0  0
 51152  1  0  0  0
 52156  1  0  0  0
 52157  1  0  0  0
 52158  1  0  0  0
 53153  1  0  0  0
 53154  1  0  0  0
 53155  1  0  0  0
 54159  1  0  0  0
 54160  1  0  0  0
 54161  1  0  0  0
 55162  1  0  0  0
 55163  1  0  0  0
 55164  1  0  0  0
 56168  1  0  0  0
 56169  1  0  0  0
 56170  1  0  0  0
 57165  1  0  0  0
 57166  1  0  0  0
 57167  1  0  0  0
 58171  1  0  0  0
 58172  1  0  0  0
 58173  1  0  0  0
 66 59  1  6  0  0
 59174  1  0  0  0
 59175  1  0  0  0
 59176  1  0  0  0
 71 60  1  1  0  0
 60177  1  0  0  0
 60178  1  0  0  0
 60179  1  0  0  0
 61 74  1  0  0  0
 61180  1  0  0  0
 61181  1  0  0  0
 61182  1  0  0  0
 62 75  1  0  0  0
 62183  1  0  0  0
 63 76  1  0  0  0
 63184  1  0  0  0
 64 77  1  0  0  0
 64185  1  0  0  0
 65 78  1  0  0  0
 65186  1  0  0  0
 66 79  1  0  0  0
 66187  1  0  0  0
 67 80  1  0  0  0
 67188  1  0  0  0
 68 81  1  0  0  0
 68189  1  6  0  0
 69 82  1  0  0  0
 69190  1  0  0  0
 70 83  1  0  0  0
 70191  1  0  0  0
 71 84  1  0  0  0
 71192  1  0  0  0
 72 85  1  0  0  0
 72193  1  0  0  0
 72194  1  0  0  0
 73 74  2  0  0  0
 73195  1  0  0  0
 74196  1  0  0  0
M  END
>  <ID>
190

>  <ID_CPDBAS_original>
365

>  <Chemical name>
Cyclosporin A

>  <CAS_RN>
59865-13-3

>  <TD50_Rat>
NP

$$$$
5353562
 OpenBabel09110715422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    5.3314    1.2172    0.0000 O   0  0  0  0  0
    2.7431   -0.9217    0.0000 N   0  0  0  0  0
    3.6942   -1.2307    0.0000 N   0  0  0  0  0
    7.0634    1.2172    0.0000 N   0  0  0  0  0
    4.4373   -0.5616    0.0000 N   0  0  0  0  0
    7.0064   -0.8706    0.0000 N   0  0  0  0  0
    5.6974   -1.8217    0.0000 N   0  0  0  0  0
    2.5352    0.0564    0.0000 C   0  0  0  0  0
    2.0000   -1.5908    0.0000 C   0  0  0  0  0
    6.1974    0.7172    0.0000 C   0  0  0  0  0
    5.3884   -0.8706    0.0000 C   0  0  0  0  0
    6.1974   -0.2828    0.0000 C   0  0  0  0  0
    6.6974   -1.8217    0.0000 C   0  0  0  0  0
    3.8231   -1.8372    0.0000 H   0  0  0  0  0
    7.0634    1.8372    0.0000 H   0  0  0  0  0
    7.6004    0.9072    0.0000 H   0  0  0  0  0
    1.5851   -1.1301    0.0000 H   0  0  0  0  0
    1.5393   -2.0057    0.0000 H   0  0  0  0  0
    2.4149   -2.0516    0.0000 H   0  0  0  0  0
    3.1417    0.1853    0.0000 H   0  0  0  0  0
    2.4063    0.6629    0.0000 H   0  0  0  0  0
    1.9288   -0.0725    0.0000 H   0  0  0  0  0
    7.0618   -2.3233    0.0000 H   0  0  0  0  0
  1 10  2  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  3  5  1  0  0  0
  3 14  1  0  0  0
  4 10  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5 11  2  0  0  0
  6 12  2  0  0  0
  6 13  1  0  0  0
  7 11  1  0  0  0
  7 13  2  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
 10 12  1  0  0  0
 11 12  1  0  0  0
 13 23  1  0  0  0
M  END
>  <ID>
191

>  <ID_CPDBAS_original>
369

>  <Chemical name>
Dacarbazine

>  <CAS_RN>
4342-03-4

>  <TD50_Rat>
0.71

$$$$
2955
 OpenBabel09110715422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 S   0  0  0  0  0
    2.0000    0.0000    0.0000 O   0  0  0  0  0
    4.0000    0.0000    0.0000 O   0  0  0  0  0
    3.0000    4.0000    0.0000 N   0  0  0  0  0
    3.0000   -4.0000    0.0000 N   0  0  0  0  0
    3.0000   -1.0000    0.0000 C   0  0  0  0  0
    3.0000    1.0000    0.0000 C   0  0  0  0  0
    3.0000   -3.0000    0.0000 C   0  0  0  0  0
    3.0000    3.0000    0.0000 C   0  0  0  0  0
    3.8660   -1.5000    0.0000 C   0  0  0  0  0
    2.1340   -1.5000    0.0000 C   0  0  0  0  0
    2.1340    1.5000    0.0000 C   0  0  0  0  0
    3.8660    1.5000    0.0000 C   0  0  0  0  0
    3.8660    2.5000    0.0000 C   0  0  0  0  0
    2.1340    2.5000    0.0000 C   0  0  0  0  0
    2.1340   -2.5000    0.0000 C   0  0  0  0  0
    3.8660   -2.5000    0.0000 C   0  0  0  0  0
    2.4631   -4.3100    0.0000 H   0  0  0  0  0
    3.5369   -4.3100    0.0000 H   0  0  0  0  0
    3.5369    4.3100    0.0000 H   0  0  0  0  0
    2.4631    4.3100    0.0000 H   0  0  0  0  0
    4.4030   -1.1900    0.0000 H   0  0  0  0  0
    1.5970   -1.1900    0.0000 H   0  0  0  0  0
    1.5970    1.1900    0.0000 H   0  0  0  0  0
    4.4030    1.1900    0.0000 H   0  0  0  0  0
    4.4030   -2.8100    0.0000 H   0  0  0  0  0
    1.5970   -2.8100    0.0000 H   0  0  0  0  0
    1.5970    2.8100    0.0000 H   0  0  0  0  0
    4.4030    2.8100    0.0000 H   0  0  0  0  0
  1  2  2  0  0  0
  1  3  2  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  4  9  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  5  8  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6 10  1  0  0  0
  6 11  2  0  0  0
  7 12  1  0  0  0
  7 13  2  0  0  0
  8 16  2  0  0  0
  8 17  1  0  0  0
  9 14  2  0  0  0
  9 15  1  0  0  0
 10 17  2  0  0  0
 10 22  1  0  0  0
 11 16  1  0  0  0
 11 23  1  0  0  0
 12 15  2  0  0  0
 12 24  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 29  1  0  0  0
 15 28  1  0  0  0
 16 27  1  0  0  0
 17 26  1  0  0  0
M  END
>  <ID>
192

>  <ID_CPDBAS_original>
371

>  <Chemical name>
4,4'-Sulfonyldianiline (Dapsone)

>  <CAS_RN>
80-08-0

>  <TD50_Rat>
22.4

$$$$
6294
 OpenBabel09110715422D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.0000    0.0000 Cl  0  0  0  0  0
    2.8660    2.5000    0.0000 Cl  0  0  0  0  0
    7.1962    3.0000    0.0000 Cl  0  0  0  0  0
    3.7321   -3.0000    0.0000 Cl  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0
    3.7321    0.0000    0.0000 C   0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    2.8660    0.8800    0.0000 H   0  0  0  0  0
    3.7321    1.6200    0.0000 H   0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0
    5.1350   -1.8100    0.0000 H   0  0  0  0  0
    6.8671    1.1900    0.0000 H   0  0  0  0  0
    5.4641    3.6200    0.0000 H   0  0  0  0  0
    2.3291   -0.1900    0.0000 H   0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0
    5.4641    0.3800    0.0000 H   0  0  0  0  0
    4.0611    2.8100    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  2  5  1  0  0  0
  3  8  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  6  9  1  0  0  0
  6 10  1  0  0  0
  6 20  1  0  0  0
  7 11  1  0  0  0
  7 12  2  0  0  0
  8 13  1  0  0  0
  8 14  2  0  0  0
  9 17  2  0  0  0
  9 18  1  0  0  0
 10 15  2  0  0  0
 10 16  1  0  0  0
 11 18  2  0  0  0
 11 21  1  0  0  0
 12 17  1  0  0  0
 12 22  1  0  0  0
 13 16  2  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 28  1  0  0  0
 16 27  1  0  0  0
 17 26  1  0  0  0
 18 25  1  0  0  0
M  END
>  <ID>
193

>  <ID_CPDBAS_original>
373

>  <Chemical name>
Tetrachlorodiphenylethane

>  <CAS_RN>
72-54-8

>  <TD50_Rat>
NP

$$$$
3035
 OpenBabel09110715422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.0000    0.0000 Cl  0  0  0  0  0
    2.8660    2.5000    0.0000 Cl  0  0  0  0  0
    7.1962    3.0000    0.0000 Cl  0  0  0  0  0
    3.7321   -3.0000    0.0000 Cl  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0
    3.7321    0.0000    0.0000 C   0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0
    5.1350   -1.8100    0.0000 H   0  0  0  0  0
    6.8671    1.1900    0.0000 H   0  0  0  0  0
    5.4641    3.6200    0.0000 H   0  0  0  0  0
    2.3291   -0.1900    0.0000 H   0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0
    5.4641    0.3800    0.0000 H   0  0  0  0  0
    4.0611    2.8100    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  2  5  1  0  0  0
  3  8  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  6  9  1  0  0  0
  6 10  1  0  0  0
  7 11  1  0  0  0
  7 12  2  0  0  0
  8 13  1  0  0  0
  8 14  2  0  0  0
  9 17  2  0  0  0
  9 18  1  0  0  0
 10 15  2  0  0  0
 10 16  1  0  0  0
 11 18  2  0  0  0
 11 19  1  0  0  0
 12 17  1  0  0  0
 12 20  1  0  0  0
 13 16  2  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 14 22  1  0  0  0
 15 26  1  0  0  0
 16 25  1  0  0  0
 17 24  1  0  0  0
 18 23  1  0  0  0
M  END
>  <ID>
194

>  <ID_CPDBAS_original>
374

>  <Chemical name>
p,p'-Dichlorodiphenyl dichloroethylene

>  <CAS_RN>
72-55-9

>  <TD50_Rat>
NP

$$$$
3036
 OpenBabel09110715422D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.3660    0.6340    0.0000 Cl  0  0  0  0  0
    3.3660    2.3660    0.0000 Cl  0  0  0  0  0
    2.0000    2.0000    0.0000 Cl  0  0  0  0  0
    7.1962    3.0000    0.0000 Cl  0  0  0  0  0
    3.7321   -3.0000    0.0000 Cl  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0
    3.7321    0.0000    0.0000 C   0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    3.7321    1.6200    0.0000 H   0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0
    5.1350   -1.8100    0.0000 H   0  0  0  0  0
    6.8671    1.1900    0.0000 H   0  0  0  0  0
    5.4641    3.6200    0.0000 H   0  0  0  0  0
    2.3291   -0.1900    0.0000 H   0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0
    5.4641    0.3800    0.0000 H   0  0  0  0  0
    4.0611    2.8100    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  2  6  1  0  0  0
  3  6  1  0  0  0
  4  9  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  7 10  1  0  0  0
  7 11  1  0  0  0
  7 20  1  0  0  0
  8 12  1  0  0  0
  8 13  2  0  0  0
  9 14  1  0  0  0
  9 15  2  0  0  0
 10 18  2  0  0  0
 10 19  1  0  0  0
 11 16  2  0  0  0
 11 17  1  0  0  0
 12 19  2  0  0  0
 12 21  1  0  0  0
 13 18  1  0  0  0
 13 22  1  0  0  0
 14 17  2  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 16 28  1  0  0  0
 17 27  1  0  0  0
 18 26  1  0  0  0
 19 25  1  0  0  0
M  END
>  <ID>
195

>  <ID_CPDBAS_original>
375

>  <Chemical name>
Dichlorodiphenyltrichloroethane (DDT)

>  <CAS_RN>
50-29-3

>  <TD50_Rat>
84.7

$$$$
14410
 OpenBabel09110715422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.1001    3.8794    0.0000 Br  0  0  0  0  0
    3.7321   -3.8794    0.0000 Br  0  0  0  0  0
    3.1305    3.5321    0.0000 Br  0  0  0  0  0
    6.3857    2.3473    0.0000 Br  0  0  0  0  0
    5.4641   -2.8794    0.0000 Br  0  0  0  0  0
    2.0000   -2.8794    0.0000 Br  0  0  0  0  0
    2.4465    1.6527    0.0000 Br  0  0  0  0  0
    5.7017    0.4679    0.0000 Br  0  0  0  0  0
    5.4641   -0.8794    0.0000 Br  0  0  0  0  0
    2.0000   -0.8794    0.0000 Br  0  0  0  0  0
    3.7321    0.1206    0.0000 O   0  0  0  0  0
    4.7581    2.9397    0.0000 C   0  0  0  0  0
    3.7321   -2.8794    0.0000 C   0  0  0  0  0
    3.7733    2.7660    0.0000 C   0  0  0  0  0
    5.4009    2.1736    0.0000 C   0  0  0  0  0
    4.5981   -2.3794    0.0000 C   0  0  0  0  0
    2.8660   -2.3794    0.0000 C   0  0  0  0  0
    3.4313    1.8264    0.0000 C   0  0  0  0  0
    5.0589    1.2340    0.0000 C   0  0  0  0  0
    4.5981   -1.3794    0.0000 C   0  0  0  0  0
    2.8660   -1.3794    0.0000 C   0  0  0  0  0
    4.0741    1.0603    0.0000 C   0  0  0  0  0
    3.7321   -0.8794    0.0000 C   0  0  0  0  0
  1 12  1  0  0  0
  2 13  1  0  0  0
  3 14  1  0  0  0
  4 15  1  0  0  0
  5 16  1  0  0  0
  6 17  1  0  0  0
  7 18  1  0  0  0
  8 19  1  0  0  0
  9 20  1  0  0  0
 10 21  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
 12 14  1  0  0  0
 12 15  2  0  0  0
 13 16  1  0  0  0
 13 17  2  0  0  0
 14 18  2  0  0  0
 15 19  1  0  0  0
 16 20  2  0  0  0
 17 21  1  0  0  0
 18 22  1  0  0  0
 19 22  2  0  0  0
 20 23  1  0  0  0
 21 23  2  0  0  0
M  END
>  <ID>
196

>  <ID_CPDBAS_original>
376

>  <Chemical name>
Decabromodiphenyl oxide

>  <CAS_RN>
1163-19-5

>  <TD50_Rat>
3340

$$$$
189821
 OpenBabel09110715422D

 63 67  0  0  0  0  0  0  0  0999 V2000
   10.6092   -0.3712    0.0000 O   0  0  0  0  0
    6.4739    2.0293    0.0000 O   0  0  0  0  0
    8.4074   -2.7056    0.0000 O   0  0  0  0  0
   11.6261   -1.7733    0.0000 O   0  0  0  0  0
    8.7828    0.4439    0.0000 O   0  0  0  0  0
    2.0000    2.6737    0.0000 O   0  0  0  0  0
    9.0594   -1.2445    0.0000 N   0  0  0  0  0
    9.7997   -0.9583    0.0000 C   0  0  0  0  0
    8.2060    0.0293    0.0000 C   0  0  0  0  0
    5.5838    1.5572    0.0000 C   0  0  0  0  0
   12.3319   -0.1916    0.0000 C   0  0  0  0  0
   10.1763   -2.6190    0.0000 C   0  0  0  0  0
    7.3399   -0.4707    0.0000 C   0  0  0  0  0
    8.0770   -1.1378    0.0000 C   0  0  0  0  0
    4.7139    1.0639    0.0000 C   0  0  0  0  0
    6.4739    1.0293    0.0000 C   0  0  0  0  0
    7.6718   -2.0456    0.0000 C   0  0  0  0  0
    5.6079    0.5293    0.0000 C   0  0  0  0  0
    6.4739   -0.9707    0.0000 C   0  0  0  0  0
    5.6079   -0.4707    0.0000 C   0  0  0  0  0
    7.3399    0.5293    0.0000 C   0  0  0  0  0
    6.6831   -1.9425    0.0000 C   0  0  0  0  0
    4.7139   -1.0054    0.0000 C   0  0  0  0  0
    3.8079   -0.4915    0.0000 C   0  0  0  0  0
   11.5224   -0.7787    0.0000 C   0  0  0  0  0
    8.8865   -0.5507    0.0000 C   0  0  0  0  0
    9.2632   -2.2115    0.0000 C   0  0  0  0  0
    2.8641    2.1703    0.0000 C   0  0  0  0  0
    3.8079    0.5501    0.0000 C   0  0  0  0  0
    4.7390    2.1486    0.0000 C   0  0  0  0  0
    2.8641    1.0853    0.0000 C   0  0  0  0  0
    3.8079    2.7056    0.0000 C   0  0  0  0  0
    7.0108    2.3393    0.0000 H   0  0  0  0  0
   10.2453   -1.3893    0.0000 H   0  0  0  0  0
    9.4525   -1.4720    0.0000 H   0  0  0  0  0
    7.8960    0.5662    0.0000 H   0  0  0  0  0
    8.7429    0.3393    0.0000 H   0  0  0  0  0
    8.5160   -0.5077    0.0000 H   0  0  0  0  0
    5.8897    1.0179    0.0000 H   0  0  0  0  0
    6.1231    1.8631    0.0000 H   0  0  0  0  0
    5.2779    2.0966    0.0000 H   0  0  0  0  0
   12.8338    0.1724    0.0000 H   0  0  0  0  0
   12.6959   -0.6935    0.0000 H   0  0  0  0  0
   11.9679    0.3103    0.0000 H   0  0  0  0  0
   10.4290   -2.0528    0.0000 H   0  0  0  0  0
   10.7425   -2.8717    0.0000 H   0  0  0  0  0
    9.9237   -3.1852    0.0000 H   0  0  0  0  0
    7.0108    1.3393    0.0000 H   0  0  0  0  0
    7.3474   -2.7769    0.0000 H   0  0  0  0  0
    6.3007    0.1293    0.0000 H   0  0  0  0  0
    5.8273   -1.4418    0.0000 H   0  0  0  0  0
    5.6141   -1.2707    0.0000 H   0  0  0  0  0
    7.9505    0.4216    0.0000 H   0  0  0  0  0
    7.5520    1.1119    0.0000 H   0  0  0  0  0
    6.6840   -2.5625    0.0000 H   0  0  0  0  0
    6.0666   -2.0086    0.0000 H   0  0  0  0  0
    5.1185   -1.4752    0.0000 H   0  0  0  0  0
    4.3203   -1.4844    0.0000 H   0  0  0  0  0
    3.5988   -1.0752    0.0000 H   0  0  0  0  0
    3.1970   -0.3855    0.0000 H   0  0  0  0  0
    5.2818    2.4482    0.0000 H   0  0  0  0  0
    2.3284    0.7733    0.0000 H   0  0  0  0  0
    3.8150    3.3255    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 25  1  0  0  0
 16  2  1  1  0  0
  2 33  1  0  0  0
  3 17  1  0  0  0
  3 27  1  0  0  0
  4 25  2  0  0  0
  5 26  2  0  0  0
  6 28  2  0  0  0
  7 14  1  0  0  0
  7 27  2  0  0  0
  8 26  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
 13  9  1  1  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 15 10  1  1  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 25  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 27  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 13 21  1  0  0  0
 14 17  1  0  0  0
 14 26  1  1  0  0
 15 18  1  0  0  0
 15 29  1  0  0  0
 15 30  1  0  0  0
 16 18  1  0  0  0
 16 21  1  0  0  0
 16 48  1  0  0  0
 17 22  1  0  0  0
 17 49  1  1  0  0
 18 20  1  0  0  0
 18 50  1  6  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 19 51  1  6  0  0
 20 23  1  0  0  0
 20 52  1  1  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 29  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 28 31  1  0  0  0
 28 32  1  0  0  0
 29 31  2  0  0  0
 30 32  2  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  END
>  <ID>
197

>  <ID_CPDBAS_original>
378

>  <Chemical name>
Deflazacort

>  <CAS_RN>
14484-47-0

>  <TD50_Rat>
NP

$$$$
5881
 OpenBabel09110715422D

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.5357   -2.1309    0.0000 O   0  0  0  0  0
    9.1857    2.1767    0.0000 O   0  0  0  0  0
    7.9288    1.9215    0.0000 C   0  0  0  0  0
    5.2945    0.4146    0.0000 C   0  0  0  0  0
    7.9288    0.9215    0.0000 C   0  0  0  0  0
    5.2868   -0.5854    0.0000 C   0  0  0  0  0
    3.4037   -1.6342    0.0000 C   0  0  0  0  0
    6.1968   -0.0785    0.0000 C   0  0  0  0  0
    7.9288   -0.0785    0.0000 C   0  0  0  0  0
    7.0628   -0.5785    0.0000 C   0  0  0  0  0
    7.0628    1.4215    0.0000 C   0  0  0  0  0
    4.3599   -0.0213    0.0000 C   0  0  0  0  0
    3.4120   -0.5493    0.0000 C   0  0  0  0  0
    6.1968    0.9215    0.0000 C   0  0  0  0  0
    8.8750   -0.3833    0.0000 C   0  0  0  0  0
    9.4586    0.4215    0.0000 C   0  0  0  0  0
    4.3433   -2.1767    0.0000 C   0  0  0  0  0
    7.0789   -1.6200    0.0000 C   0  0  0  0  0
    8.8750    1.2262    0.0000 C   0  0  0  0  0
    5.2787   -1.6270    0.0000 C   0  0  0  0  0
    6.1808   -2.1478    0.0000 C   0  0  0  0  0
    2.0000   -1.8188    0.0000 H   0  0  0  0  0
    7.3088    1.9215    0.0000 H   0  0  0  0  0
    7.9288    2.5415    0.0000 H   0  0  0  0  0
    8.5488    1.9215    0.0000 H   0  0  0  0  0
    4.6745    0.4194    0.0000 H   0  0  0  0  0
    5.2993    1.0346    0.0000 H   0  0  0  0  0
    5.9145    0.4098    0.0000 H   0  0  0  0  0
    2.8685   -1.3211    0.0000 H   0  0  0  0  0
    6.8896    0.3215    0.0000 H   0  0  0  0  0
    8.0135   -0.8740    0.0000 H   0  0  0  0  0
    7.7587   -0.9732    0.0000 H   0  0  0  0  0
    7.4613    1.8964    0.0000 H   0  0  0  0  0
    6.6643    1.8964    0.0000 H   0  0  0  0  0
    4.7681    0.4453    0.0000 H   0  0  0  0  0
    3.9700    0.4607    0.0000 H   0  0  0  0  0
    2.8004   -0.6506    0.0000 H   0  0  0  0  0
    3.2075    0.0360    0.0000 H   0  0  0  0  0
    5.5862    0.8138    0.0000 H   0  0  0  0  0
    5.9847    1.5041    0.0000 H   0  0  0  0  0
    8.6240   -0.9502    0.0000 H   0  0  0  0  0
    9.4124   -0.6925    0.0000 H   0  0  0  0  0
    9.9195    0.0067    0.0000 H   0  0  0  0  0
    9.9195    0.8362    0.0000 H   0  0  0  0  0
    3.9460   -2.6527    0.0000 H   0  0  0  0  0
    4.7443   -2.6496    0.0000 H   0  0  0  0  0
    7.2969   -2.2004    0.0000 H   0  0  0  0  0
    7.6880   -1.5046    0.0000 H   0  0  0  0  0
    6.1832   -2.7678    0.0000 H   0  0  0  0  0
  7  1  1  1  0  0
  1 22  1  0  0  0
  2 19  2  0  0  0
  5  3  1  1  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  6  4  1  1  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  9  1  0  0  0
  5 11  1  0  0  0
  5 19  1  0  0  0
  6  8  1  0  0  0
  6 12  1  0  0  0
  6 20  1  0  0  0
  7 13  1  0  0  0
  7 17  1  0  0  0
  7 29  1  0  0  0
  8 10  1  0  0  0
  8 14  1  0  0  0
  8 30  1  6  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
  9 31  1  6  0  0
 10 18  1  0  0  0
 10 32  1  1  0  0
 11 14  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 19  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 20  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 21  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 20 21  2  0  0  0
 21 49  1  0  0  0
M  END
>  <ID>
198

>  <ID_CPDBAS_original>
379

>  <Chemical name>
Dehydroepiandrosterone

>  <CAS_RN>
53-43-0

>  <TD50_Rat>
83.5

$$$$
14709
 OpenBabel09110715422D

 54 57  0  0  0  0  0  0  0  0999 V2000
    3.7320   -2.1309    0.0000 O   0  0  0  0  0
    2.8718   -0.6275    0.0000 O   0  0  0  0  0
   10.3820    2.1767    0.0000 O   0  0  0  0  0
    9.1251    1.9215    0.0000 C   0  0  0  0  0
    6.4908    0.4146    0.0000 C   0  0  0  0  0
    2.0000   -2.1242    0.0000 C   0  0  0  0  0
    9.1251    0.9215    0.0000 C   0  0  0  0  0
    6.4831   -0.5854    0.0000 C   0  0  0  0  0
    4.6000   -1.6342    0.0000 C   0  0  0  0  0
    7.3931   -0.0785    0.0000 C   0  0  0  0  0
    9.1251   -0.0785    0.0000 C   0  0  0  0  0
    8.2591   -0.5785    0.0000 C   0  0  0  0  0
    8.2591    1.4215    0.0000 C   0  0  0  0  0
    5.5562   -0.0213    0.0000 C   0  0  0  0  0
    4.6083   -0.5493    0.0000 C   0  0  0  0  0
    7.3931    0.9215    0.0000 C   0  0  0  0  0
   10.0713   -0.3833    0.0000 C   0  0  0  0  0
   10.6550    0.4215    0.0000 C   0  0  0  0  0
    5.5396   -2.1767    0.0000 C   0  0  0  0  0
    8.2752   -1.6200    0.0000 C   0  0  0  0  0
    2.8679   -1.6275    0.0000 C   0  0  0  0  0
   10.0713    1.2262    0.0000 C   0  0  0  0  0
    6.4750   -1.6270    0.0000 C   0  0  0  0  0
    7.3771   -2.1478    0.0000 C   0  0  0  0  0
    8.5051    1.9215    0.0000 H   0  0  0  0  0
    9.1251    2.5415    0.0000 H   0  0  0  0  0
    9.7451    1.9215    0.0000 H   0  0  0  0  0
    5.8708    0.4194    0.0000 H   0  0  0  0  0
    6.4956    1.0346    0.0000 H   0  0  0  0  0
    7.1108    0.4098    0.0000 H   0  0  0  0  0
    1.6921   -1.5861    0.0000 H   0  0  0  0  0
    1.4619   -2.4321    0.0000 H   0  0  0  0  0
    2.3079   -2.6623    0.0000 H   0  0  0  0  0
    4.0648   -1.3211    0.0000 H   0  0  0  0  0
    8.0859    0.3215    0.0000 H   0  0  0  0  0
    9.2098   -0.8740    0.0000 H   0  0  0  0  0
    8.9550   -0.9732    0.0000 H   0  0  0  0  0
    7.8606    1.8964    0.0000 H   0  0  0  0  0
    8.6576    1.8964    0.0000 H   0  0  0  0  0
    5.9644    0.4453    0.0000 H   0  0  0  0  0
    5.1663    0.4607    0.0000 H   0  0  0  0  0
    3.9967   -0.6506    0.0000 H   0  0  0  0  0
    4.4038    0.0360    0.0000 H   0  0  0  0  0
    6.7825    0.8138    0.0000 H   0  0  0  0  0
    7.1810    1.5041    0.0000 H   0  0  0  0  0
    9.8203   -0.9502    0.0000 H   0  0  0  0  0
   10.6087   -0.6925    0.0000 H   0  0  0  0  0
   11.1158    0.0067    0.0000 H   0  0  0  0  0
   11.1158    0.8362    0.0000 H   0  0  0  0  0
    5.1423   -2.6527    0.0000 H   0  0  0  0  0
    5.9406   -2.6496    0.0000 H   0  0  0  0  0
    8.4932   -2.2004    0.0000 H   0  0  0  0  0
    8.8843   -1.5046    0.0000 H   0  0  0  0  0
    7.3795   -2.7678    0.0000 H   0  0  0  0  0
  9  1  1  1  0  0
  1 21  1  0  0  0
  2 21  2  0  0  0
  3 22  2  0  0  0
  7  4  1  1  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  8  5  1  1  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6 21  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7 11  1  0  0  0
  7 13  1  0  0  0
  7 22  1  0  0  0
  8 10  1  0  0  0
  8 14  1  0  0  0
  8 23  1  0  0  0
  9 15  1  0  0  0
  9 19  1  0  0  0
  9 34  1  0  0  0
 10 12  1  0  0  0
 10 16  1  0  0  0
 10 35  1  6  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 11 36  1  6  0  0
 12 20  1  0  0  0
 12 37  1  1  0  0
 13 16  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 22  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 23  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 24  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 23 24  2  0  0  0
 24 54  1  0  0  0
M  END
>  <ID>
199

>  <ID_CPDBAS_original>
380

>  <Chemical name>
Dehydroepiandrosterone acetate

>  <CAS_RN>
853-23-6

>  <TD50_Rat>
31.4

$$$$
40585
 OpenBabel09110715422D

 47 49  0  0  0  0  0  0  0  0999 V2000
    9.0622    4.3170    0.0000 Br  0  0  0  0  0
    9.9282    2.8170    0.0000 Br  0  0  0  0  0
    5.4641    1.8170    0.0000 O   0  0  0  0  0
    2.8660   -1.6830    0.0000 O   0  0  0  0  0
    4.5981    3.3170    0.0000 O   0  0  0  0  0
    2.8660    2.3170    0.0000 N   0  0  0  0  0
    4.5981    1.3170    0.0000 C   0  0  0  0  0
    7.6962    4.6830    0.0000 C   0  0  0  0  0
    5.9641    4.6830    0.0000 C   0  0  0  0  0
    6.8301    4.1830    0.0000 C   0  0  0  0  0
    6.3301    3.3170    0.0000 C   0  0  0  0  0
    7.3301    3.3170    0.0000 C   0  0  0  0  0
    5.4641    2.8170    0.0000 C   0  0  0  0  0
    9.0622    3.3170    0.0000 C   0  0  0  0  0
    8.1962    2.8170    0.0000 C   0  0  0  0  0
    3.7321   -1.1830    0.0000 C   0  0  0  0  0
    2.8660   -2.6830    0.0000 C   0  0  0  0  0
    4.5981    0.3170    0.0000 C   0  0  0  0  0
    3.7321   -0.1830    0.0000 C   0  0  0  0  0
    4.5981   -1.6830    0.0000 C   0  0  0  0  0
    3.7321   -3.1830    0.0000 C   0  0  0  0  0
    2.0000   -3.1830    0.0000 C   0  0  0  0  0
    5.4641   -0.1830    0.0000 C   0  0  0  0  0
    5.4641   -1.1830    0.0000 C   0  0  0  0  0
    2.0000   -4.1830    0.0000 C   0  0  0  0  0
    3.7321   -4.1830    0.0000 C   0  0  0  0  0
    2.8660   -4.6830    0.0000 C   0  0  0  0  0
    3.7321    1.8170    0.0000 C   0  0  0  0  0
    4.5981    1.9370    0.0000 H   0  0  0  0  0
    8.0062    4.1461    0.0000 H   0  0  0  0  0
    5.6541    4.1461    0.0000 H   0  0  0  0  0
    5.4272    4.9930    0.0000 H   0  0  0  0  0
    6.2741    5.2199    0.0000 H   0  0  0  0  0
    7.3862    5.2199    0.0000 H   0  0  0  0  0
    8.2331    4.9930    0.0000 H   0  0  0  0  0
    5.8917    3.7554    0.0000 H   0  0  0  0  0
    7.7685    3.7554    0.0000 H   0  0  0  0  0
    8.1962    2.1970    0.0000 H   0  0  0  0  0
    3.1951    0.1270    0.0000 H   0  0  0  0  0
    4.5981   -2.3030    0.0000 H   0  0  0  0  0
    4.2690   -2.8730    0.0000 H   0  0  0  0  0
    1.4631   -2.8730    0.0000 H   0  0  0  0  0
    6.0010    0.1270    0.0000 H   0  0  0  0  0
    6.0010   -1.4930    0.0000 H   0  0  0  0  0
    4.2690   -4.4930    0.0000 H   0  0  0  0  0
    1.4631   -4.4930    0.0000 H   0  0  0  0  0
    2.8660   -5.3030    0.0000 H   0  0  0  0  0
  1 14  1  0  0  0
  2 14  1  0  0  0
  7  3  1  1  0  0
  3 13  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5 13  2  0  0  0
  6 28  3  0  0  0
  7 18  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8 10  1  0  0  0
  8 30  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 12  1  0  0  0
 11 13  1  1  0  0
 11 36  1  0  0  0
 12 15  1  1  0  0
 12 37  1  0  0  0
 14 15  2  0  0  0
 15 38  1  0  0  0
 16 19  1  0  0  0
 16 20  2  0  0  0
 17 21  2  0  0  0
 17 22  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 39  1  0  0  0
 20 24  1  0  0  0
 20 40  1  0  0  0
 21 26  1  0  0  0
 21 41  1  0  0  0
 22 25  2  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 44  1  0  0  0
 25 27  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 45  1  0  0  0
 27 47  1  0  0  0
M  END
>  <ID>
200

>  <ID_CPDBAS_original>
381

>  <Chemical name>
Deltamethrin

>  <CAS_RN>
52918-63-5

>  <TD50_Rat>
NP

$$$$
8550
 OpenBabel09110715422D

 80 85  0  0  0  0  0  0  0  0999 V2000
    9.3042   -2.0697    0.0000 O   0  0  0  0  0
    7.5596   -2.5737    0.0000 O   0  0  0  0  0
   10.7038   -0.5153    0.0000 O   0  0  0  0  0
   15.2858   -0.5862    0.0000 O   0  0  0  0  0
   14.6604    1.3136    0.0000 O   0  0  0  0  0
   13.9533   -2.0776    0.0000 O   0  0  0  0  0
    6.2860   -1.3999    0.0000 O   0  0  0  0  0
   11.0574    1.1803    0.0000 O   0  0  0  0  0
    6.9654    2.1163    0.0000 N   0  0  0  0  0
    4.5124    0.9988    0.0000 N   0  0  0  0  0
   10.2815   -2.2814    0.0000 C   0  0  0  0  0
    6.8820   -3.3090    0.0000 C   0  0  0  0  0
   15.9521    0.1596    0.0000 C   0  0  0  0  0
   13.2870   -2.8233    0.0000 C   0  0  0  0  0
   14.3478    2.2634    0.0000 C   0  0  0  0  0
    8.9988   -1.1175    0.0000 C   0  0  0  0  0
    9.7248   -0.3112    0.0000 C   0  0  0  0  0
    8.3170    0.9273    0.0000 C   0  0  0  0  0
    7.6200    0.1532    0.0000 C   0  0  0  0  0
    7.9393   -0.8837    0.0000 C   0  0  0  0  0
    6.2962    1.3731    0.0000 C   0  0  0  0  0
    7.9875    1.9154    0.0000 C   0  0  0  0  0
    6.6564    3.0673    0.0000 C   0  0  0  0  0
    9.3816    0.7181    0.0000 C   0  0  0  0  0
    6.6028    0.3776    0.0000 C   0  0  0  0  0
    5.6782    3.2752    0.0000 C   0  0  0  0  0
    7.2616   -1.6191    0.0000 C   0  0  0  0  0
   11.3700    0.2304    0.0000 C   0  0  0  0  0
    5.3181    1.5810    0.0000 C   0  0  0  0  0
   14.3069   -0.3820    0.0000 C   0  0  0  0  0
   13.9942    0.5678    0.0000 C   0  0  0  0  0
   13.6406   -1.1277    0.0000 C   0  0  0  0  0
    3.7086    1.5838    0.0000 C   0  0  0  0  0
    5.0091    2.5321    0.0000 C   0  0  0  0  0
   12.3490    0.0263    0.0000 C   0  0  0  0  0
    4.0150    2.5295    0.0000 C   0  0  0  0  0
   12.6617   -0.9236    0.0000 C   0  0  0  0  0
   13.0152    0.7720    0.0000 C   0  0  0  0  0
    2.6994    1.3521    0.0000 C   0  0  0  0  0
    3.3334    3.3090    0.0000 C   0  0  0  0  0
    2.0000    2.1156    0.0000 C   0  0  0  0  0
    2.3191    3.1007    0.0000 C   0  0  0  0  0
    4.5113    0.3788    0.0000 H   0  0  0  0  0
   10.4128   -1.6755    0.0000 H   0  0  0  0  0
   10.8875   -2.4126    0.0000 H   0  0  0  0  0
   10.1503   -2.8874    0.0000 H   0  0  0  0  0
    7.3379   -3.7292    0.0000 H   0  0  0  0  0
    6.4618   -3.7649    0.0000 H   0  0  0  0  0
    6.4260   -2.8888    0.0000 H   0  0  0  0  0
   16.4144   -0.2535    0.0000 H   0  0  0  0  0
   16.3651    0.6219    0.0000 H   0  0  0  0  0
   15.4897    0.5726    0.0000 H   0  0  0  0  0
   14.9367    2.4573    0.0000 H   0  0  0  0  0
   14.1539    2.8523    0.0000 H   0  0  0  0  0
   13.7588    2.0696    0.0000 H   0  0  0  0  0
   12.8247   -2.4102    0.0000 H   0  0  0  0  0
   12.8739   -3.2857    0.0000 H   0  0  0  0  0
   13.7494   -3.2364    0.0000 H   0  0  0  0  0
    9.6050   -1.2476    0.0000 H   0  0  0  0  0
    9.9176   -0.9005    0.0000 H   0  0  0  0  0
    8.8454    1.5280    0.0000 H   0  0  0  0  0
    7.0778   -0.4351    0.0000 H   0  0  0  0  0
    7.3347   -0.7467    0.0000 H   0  0  0  0  0
    5.7564    0.7827    0.0000 H   0  0  0  0  0
    8.0011    2.5353    0.0000 H   0  0  0  0  0
    8.6005    2.0080    0.0000 H   0  0  0  0  0
    6.6780    3.6869    0.0000 H   0  0  0  0  0
    7.2703    3.1536    0.0000 H   0  0  0  0  0
    9.9946    0.8107    0.0000 H   0  0  0  0  0
    9.3953    1.3379    0.0000 H   0  0  0  0  0
    5.9878    0.2992    0.0000 H   0  0  0  0  0
    6.5748   -0.2417    0.0000 H   0  0  0  0  0
    5.9105    3.8501    0.0000 H   0  0  0  0  0
    5.1524    3.6038    0.0000 H   0  0  0  0  0
   12.2486   -1.3859    0.0000 H   0  0  0  0  0
   12.8214    1.3609    0.0000 H   0  0  0  0  0
    2.5152    0.7601    0.0000 H   0  0  0  0  0
    3.5313    3.8966    0.0000 H   0  0  0  0  0
    1.3942    1.9838    0.0000 H   0  0  0  0  0
    1.9056    3.5626    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
 16  1  1  6  0  0
  2 12  1  0  0  0
  2 27  1  0  0  0
 17  3  1  1  0  0
  3 28  1  0  0  0
  4 13  1  0  0  0
  4 30  1  0  0  0
  5 15  1  0  0  0
  5 31  1  0  0  0
  6 14  1  0  0  0
  6 32  1  0  0  0
  7 27  2  0  0  0
  8 28  2  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 10 29  1  0  0  0
 10 33  1  0  0  0
 10 43  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 14 56  1  0  0  0
 14 57  1  0  0  0
 14 58  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 15 55  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 16 59  1  0  0  0
 17 24  1  0  0  0
 17 60  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 18 24  1  0  0  0
 18 61  1  6  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 19 62  1  6  0  0
 20 27  1  1  0  0
 20 63  1  0  0  0
 21 25  1  0  0  0
 21 29  1  0  0  0
 21 64  1  1  0  0
 22 65  1  0  0  0
 22 66  1  0  0  0
 23 26  1  0  0  0
 23 67  1  0  0  0
 23 68  1  0  0  0
 24 69  1  0  0  0
 24 70  1  0  0  0
 25 71  1  0  0  0
 25 72  1  0  0  0
 26 34  1  0  0  0
 26 73  1  0  0  0
 26 74  1  0  0  0
 28 35  1  0  0  0
 29 34  2  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 38  1  0  0  0
 32 37  2  0  0  0
 33 36  1  0  0  0
 33 39  2  0  0  0
 34 36  1  0  0  0
 35 37  1  0  0  0
 35 38  2  0  0  0
 36 40  2  0  0  0
 37 75  1  0  0  0
 38 76  1  0  0  0
 39 41  1  0  0  0
 39 77  1  0  0  0
 40 42  1  0  0  0
 40 78  1  0  0  0
 41 42  2  0  0  0
 41 79  1  0  0  0
 42 80  1  0  0  0
M  END
>  <ID>
201

>  <ID_CPDBAS_original>
383

>  <Chemical name>
Deserpidine

>  <CAS_RN>
131-01-1

>  <TD50_Rat>
NP

$$$$
5743
 OpenBabel09110715422D

 57 60  0  0  0  0  0  0  0  0999 V2000
    5.0182   -0.2293    0.0000 F   0  0  0  0  0
    9.8566    2.4768    0.0000 O   0  0  0  0  0
    8.0319    1.2609    0.0000 O   0  0  0  0  0
    4.7950    0.5046    0.0000 O   0  0  0  0  0
   10.0622    0.4874    0.0000 O   0  0  0  0  0
    2.0000   -3.0477    0.0000 O   0  0  0  0  0
    9.0465    1.8904    0.0000 C   0  0  0  0  0
    7.3931    1.0046    0.0000 C   0  0  0  0  0
    4.4163   -0.5599    0.0000 C   0  0  0  0  0
    9.9229   -0.4954    0.0000 C   0  0  0  0  0
    5.6610   -0.9954    0.0000 C   0  0  0  0  0
    7.3931    0.0046    0.0000 C   0  0  0  0  0
    8.3393    0.3094    0.0000 C   0  0  0  0  0
    4.7510   -1.5022    0.0000 C   0  0  0  0  0
    5.6610    0.0046    0.0000 C   0  0  0  0  0
    8.9229   -0.4954    0.0000 C   0  0  0  0  0
    7.3931   -0.9954    0.0000 C   0  0  0  0  0
    6.5271   -1.4954    0.0000 C   0  0  0  0  0
    6.5271    0.5046    0.0000 C   0  0  0  0  0
    8.3393   -1.3001    0.0000 C   0  0  0  0  0
    6.5431   -2.5369    0.0000 C   0  0  0  0  0
    5.6451   -3.0646    0.0000 C   0  0  0  0  0
    9.1493    0.8957    0.0000 C   0  0  0  0  0
    2.8679   -2.5510    0.0000 C   0  0  0  0  0
    4.7430   -2.5438    0.0000 C   0  0  0  0  0
    3.8242   -0.9381    0.0000 C   0  0  0  0  0
    3.8076   -3.0935    0.0000 C   0  0  0  0  0
    2.8763   -1.4661    0.0000 C   0  0  0  0  0
    9.7928    3.0935    0.0000 H   0  0  0  0  0
    8.4476    1.7210    0.0000 H   0  0  0  0  0
    4.7950    1.1246    0.0000 H   0  0  0  0  0
    8.4503    1.7206    0.0000 H   0  0  0  0  0
    8.7757    2.4482    0.0000 H   0  0  0  0  0
    6.7731    1.0046    0.0000 H   0  0  0  0  0
    7.3931    1.6246    0.0000 H   0  0  0  0  0
    8.0131    1.0046    0.0000 H   0  0  0  0  0
    3.8320   -0.7675    0.0000 H   0  0  0  0  0
    4.2087    0.0243    0.0000 H   0  0  0  0  0
    5.0005   -0.3524    0.0000 H   0  0  0  0  0
    9.9229   -1.1154    0.0000 H   0  0  0  0  0
   10.5429   -0.4954    0.0000 H   0  0  0  0  0
    9.9229    0.1246    0.0000 H   0  0  0  0  0
    5.6610    0.6246    0.0000 H   0  0  0  0  0
    9.2046    0.0569    0.0000 H   0  0  0  0  0
    7.4777   -1.7909    0.0000 H   0  0  0  0  0
    7.2229   -1.8900    0.0000 H   0  0  0  0  0
    6.1285    0.9796    0.0000 H   0  0  0  0  0
    6.9256    0.9796    0.0000 H   0  0  0  0  0
    8.8767   -1.6093    0.0000 H   0  0  0  0  0
    8.0883   -1.8670    0.0000 H   0  0  0  0  0
    6.7611   -3.1173    0.0000 H   0  0  0  0  0
    7.1523   -2.4214    0.0000 H   0  0  0  0  0
    5.2478   -3.5406    0.0000 H   0  0  0  0  0
    6.0460   -3.5375    0.0000 H   0  0  0  0  0
    3.8361   -0.3183    0.0000 H   0  0  0  0  0
    3.8100   -3.7135    0.0000 H   0  0  0  0  0
    2.3430   -1.1499    0.0000 H   0  0  0  0  0
 11  1  1  6  0  0
  2  7  1  0  0  0
  2 29  1  0  0  0
 13  3  1  6  0  0
  3 30  1  0  0  0
 15  4  1  1  0  0
  4 31  1  0  0  0
  5 23  2  0  0  0
  6 24  2  0  0  0
  7 23  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
 12  8  1  1  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
 14  9  1  1  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 16 10  1  6  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 14  1  0  0  0
 11 15  1  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 12 19  1  0  0  0
 13 16  1  0  0  0
 13 23  1  0  0  0
 14 25  1  0  0  0
 14 26  1  0  0  0
 15 19  1  0  0  0
 15 43  1  0  0  0
 16 20  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 45  1  6  0  0
 18 21  1  0  0  0
 18 46  1  1  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 25  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 24 27  1  0  0  0
 24 28  1  0  0  0
 25 27  2  0  0  0
 26 28  2  0  0  0
 26 55  1  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
M  END
>  <ID>
202

>  <ID_CPDBAS_original>
384

>  <Chemical name>
Dexamethazone

>  <CAS_RN>
50-02-2

>  <TD50_Rat>
NP

$$$$
44293
 OpenBabel09110715422D

 35 37  0  0  0  0  0  0  0  0999 V2000
    4.9964    1.1325    0.0000 O   0  0  0  0  0
    8.3031    0.1002    0.0000 O   0  0  0  0  0
    6.6498    0.6163    0.0000 N   0  0  0  0  0
    7.9235    1.7901    0.0000 C   0  0  0  0  0
    6.2701    2.3063    0.0000 C   0  0  0  0  0
    4.5274    0.0173    0.0000 C   0  0  0  0  0
    7.6255    0.8356    0.0000 C   0  0  0  0  0
    5.9721    1.3517    0.0000 C   0  0  0  0  0
    6.3518   -0.3382    0.0000 C   0  0  0  0  0
    5.3364   -0.5705    0.0000 C   0  0  0  0  0
    3.7183   -0.5705    0.0000 C   0  0  0  0  0
    5.0274   -1.5215    0.0000 C   0  0  0  0  0
    4.0274   -1.5215    0.0000 C   0  0  0  0  0
    7.0547   -1.1069    0.0000 C   0  0  0  0  0
    2.7029   -0.3382    0.0000 C   0  0  0  0  0
    5.7123   -2.3063    0.0000 C   0  0  0  0  0
    3.3424   -2.3063    0.0000 C   0  0  0  0  0
    6.7328   -2.0976    0.0000 C   0  0  0  0  0
    2.0000   -1.1069    0.0000 C   0  0  0  0  0
    2.3219   -2.0976    0.0000 C   0  0  0  0  0
    8.5153    1.6054    0.0000 H   0  0  0  0  0
    8.1082    2.3819    0.0000 H   0  0  0  0  0
    7.3316    1.9749    0.0000 H   0  0  0  0  0
    6.8619    2.1215    0.0000 H   0  0  0  0  0
    6.4549    2.8981    0.0000 H   0  0  0  0  0
    5.6783    2.4910    0.0000 H   0  0  0  0  0
    4.9422    0.4781    0.0000 H   0  0  0  0  0
    4.1125    0.4781    0.0000 H   0  0  0  0  0
    7.6607   -0.9757    0.0000 H   0  0  0  0  0
    2.5182    0.2536    0.0000 H   0  0  0  0  0
    5.5139   -2.8937    0.0000 H   0  0  0  0  0
    3.5408   -2.8937    0.0000 H   0  0  0  0  0
    7.1459   -2.5599    0.0000 H   0  0  0  0  0
    1.3940   -0.9757    0.0000 H   0  0  0  0  0
    1.9088   -2.5599    0.0000 H   0  0  0  0  0
  1  8  2  0  0  0
  2  7  2  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  4  7  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  5  8  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  9 10  1  0  0  0
  9 14  2  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 15  2  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 17  2  0  0  0
 14 18  1  0  0  0
 14 29  1  0  0  0
 15 19  1  0  0  0
 15 30  1  0  0  0
 16 18  2  0  0  0
 16 31  1  0  0  0
 17 20  1  0  0  0
 17 32  1  0  0  0
 18 33  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 20 35  1  0  0  0
M  END
>  <ID>
203

>  <ID_CPDBAS_original>
389

>  <Chemical name>
N-1-Diacetamidofluorene

>  <CAS_RN>
63019-65-8

>  <TD50_Rat>
19

$$$$
8560
 OpenBabel09110715422D

 32 32  0  0  0  0  0  0  0  0999 V2000
    8.0622    0.5000    0.0000 O   0  0  0  0  0
    4.5981   -1.5000    0.0000 O   0  0  0  0  0
    6.3301    0.5000    0.0000 O   0  0  0  0  0
    5.4641    0.0000    0.0000 O   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0
    8.9282    3.0000    0.0000 C   0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0
    7.4516    1.3923    0.0000 H   0  0  0  0  0
    7.8501    2.0826    0.0000 H   0  0  0  0  0
    3.3335   -0.5251    0.0000 H   0  0  0  0  0
    4.1306   -0.5251    0.0000 H   0  0  0  0  0
    9.4651    1.6900    0.0000 H   0  0  0  0  0
    2.8660   -2.1200    0.0000 H   0  0  0  0  0
    8.3913    3.3100    0.0000 H   0  0  0  0  0
    9.4651    3.3100    0.0000 H   0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0
    2.0000   -0.3800    0.0000 H   0  0  0  0  0
    5.7932   -2.8100    0.0000 H   0  0  0  0  0
    8.5991   -1.1900    0.0000 H   0  0  0  0  0
    8.5991   -2.8100    0.0000 H   0  0  0  0  0
    7.1962   -3.6200    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  2  5  1  0  0  0
  2  8  1  0  0  0
  3  7  2  0  0  0
  4  8  2  0  0  0
  5  9  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6 10  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7 14  1  0  0  0
  8 13  1  0  0  0
  9 12  2  0  0  0
  9 24  1  0  0  0
 10 11  2  0  0  0
 10 23  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 16  2  0  0  0
 14 15  2  0  0  0
 15 17  1  0  0  0
 15 30  1  0  0  0
 16 18  1  0  0  0
 16 29  1  0  0  0
 17 18  2  0  0  0
 17 31  1  0  0  0
 18 32  1  0  0  0
M  END
>  <ID>
204

>  <ID_CPDBAS_original>
392

>  <Chemical name>
Diallyl phthalate

>  <CAS_RN>
131-17-9

>  <TD50_Rat>
NP

$$$$
27821
 OpenBabel09110715422D

 19 18  0  0  0  0  0  0  0  0999 V2000
    3.7321   -1.0000    0.0000 O   0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0
    3.3335    1.4749    0.0000 H   0  0  0  0  0
    4.1306    1.4749    0.0000 H   0  0  0  0  0
    5.0656    1.4749    0.0000 H   0  0  0  0  0
    5.8626    1.4749    0.0000 H   0  0  0  0  0
    6.3301   -0.1200    0.0000 H   0  0  0  0  0
    2.8660   -0.1200    0.0000 H   0  0  0  0  0
    7.7331    0.6900    0.0000 H   0  0  0  0  0
    7.1962    1.6200    0.0000 H   0  0  0  0  0
    2.0000    1.6200    0.0000 H   0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  4  6  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6  8  2  0  0  0
  6 14  1  0  0  0
  7  9  2  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
M  END
>  <ID>
205

>  <ID_CPDBAS_original>
395

>  <Chemical name>
Diallylnitrosamine

>  <CAS_RN>
16338-97-9

>  <TD50_Rat>
33.9

$$$$
69756
 OpenBabel09110715422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.3794   -1.1870    0.0000 O   0  0  0  0  0
    3.5823   -3.1175    0.0000 O   0  0  0  0  0
    2.0000   -2.4130    0.0000 O   0  5  0  0  0
    2.9945   -2.3085    0.0000 N   0  3  0  0  0
    7.9480   -0.1925    0.0000 N   0  0  0  0  0
    6.2160    2.8075    0.0000 N   0  0  0  0  0
    7.0820    1.3075    0.0000 N   0  0  0  0  0
    6.2160   -0.1925    0.0000 N   0  0  0  0  0
    5.3500    1.3075    0.0000 N   0  0  0  0  0
    7.0820    0.3075    0.0000 C   0  0  0  0  0
    6.2160    1.8075    0.0000 C   0  0  0  0  0
    5.3500    0.3075    0.0000 C   0  0  0  0  0
    3.4013   -1.3949    0.0000 C   0  0  0  0  0
    4.4839   -0.1925    0.0000 C   0  0  0  0  0
    2.9013   -0.5289    0.0000 C   0  0  0  0  0
    3.5704    0.2142    0.0000 C   0  0  0  0  0
    8.4850    0.1175    0.0000 H   0  0  0  0  0
    7.9480   -0.8125    0.0000 H   0  0  0  0  0
    6.7529    3.1175    0.0000 H   0  0  0  0  0
    5.6790    3.1175    0.0000 H   0  0  0  0  0
    2.2847   -0.4641    0.0000 H   0  0  0  0  0
    3.4415    0.8207    0.0000 H   0  0  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  4 13  1  0  0  0
  5 10  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6 11  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7 10  2  0  0  0
  7 11  1  0  0  0
  8 10  1  0  0  0
  8 12  2  0  0  0
  9 11  2  0  0  0
  9 12  1  0  0  0
 12 14  1  0  0  0
 13 15  2  0  0  0
 14 16  2  0  0  0
 15 16  1  0  0  0
 15 21  1  0  0  0
 16 22  1  0  0  0
M  END
>  <ID>
206

>  <ID_CPDBAS_original>
396

>  <Chemical name>
4,6-Diamino-2-(5-nitro-2-furyl)-s-triazine

>  <CAS_RN>
720-69-4

>  <TD50_Rat>
1.71

$$$$
7261
 OpenBabel09110715422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.7321    1.6550    0.0000 N   0  0  0  0  0
    5.4641   -1.3450    0.0000 N   0  0  0  0  0
    2.0000    0.6550    0.0000 C   0  0  0  0  0
    3.7321    0.6550    0.0000 C   0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0
    3.7321   -1.3450    0.0000 C   0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  0  0  0
    3.1951    1.9650    0.0000 H   0  0  0  0  0
    4.2690    1.9650    0.0000 H   0  0  0  0  0
    6.0010   -1.0350    0.0000 H   0  0  0  0  0
    5.4641   -1.9650    0.0000 H   0  0  0  0  0
    1.6900    0.1181    0.0000 H   0  0  0  0  0
    1.4631    0.9650    0.0000 H   0  0  0  0  0
    2.3100    1.1919    0.0000 H   0  0  0  0  0
    5.1350    0.4650    0.0000 H   0  0  0  0  0
    3.7321   -1.9650    0.0000 H   0  0  0  0  0
    2.3291   -1.1550    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1 10  1  0  0  0
  1 11  1  0  0  0
  2  5  1  0  0  0
  2 12  1  0  0  0
  2 13  1  0  0  0
  3  6  1  0  0  0
  3 14  1  0  0  0
  3 15  1  0  0  0
  3 16  1  0  0  0
  4  6  2  0  0  0
  4  7  1  0  0  0
  5  7  2  0  0  0
  5  8  1  0  0  0
  6  9  1  0  0  0
  7 17  1  0  0  0
  8  9  2  0  0  0
  8 18  1  0  0  0
  9 19  1  0  0  0
M  END
>  <ID>
207

>  <ID_CPDBAS_original>
402

>  <Chemical name>
2,4-Diaminotoluene (2,4-toluene diamine)

>  <CAS_RN>
95-80-7

>  <TD50_Rat>
2.47

$$$$
3016
 OpenBabel09110715422D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.4148   -2.8597    0.0000 Cl  0  0  0  0  0
    3.1645    2.8597    0.0000 O   0  0  0  0  0
    2.9749    1.1769    0.0000 N   0  0  0  0  0
    5.2219    1.1769    0.0000 N   0  0  0  0  0
    2.0000    1.3994    0.0000 C   0  0  0  0  0
    4.5984    1.9587    0.0000 C   0  0  0  0  0
    3.5984    1.9587    0.0000 C   0  0  0  0  0
    4.9994    0.2019    0.0000 C   0  0  0  0  0
    3.3362   -1.8627    0.0000 C   0  0  0  0  0
    3.1974    0.2019    0.0000 C   0  0  0  0  0
    4.0984   -0.2320    0.0000 C   0  0  0  0  0
    5.7812   -0.4216    0.0000 C   0  0  0  0  0
    4.1923   -1.2694    0.0000 C   0  0  0  0  0
    2.3977   -1.4108    0.0000 C   0  0  0  0  0
    2.3279   -0.3715    0.0000 C   0  0  0  0  0
    6.7121   -0.0562    0.0000 C   0  0  0  0  0
    5.6322   -1.4104    0.0000 C   0  0  0  0  0
    6.4140   -2.0339    0.0000 C   0  0  0  0  0
    7.4939   -0.6797    0.0000 C   0  0  0  0  0
    7.3449   -1.6685    0.0000 C   0  0  0  0  0
    2.1380    2.0038    0.0000 H   0  0  0  0  0
    1.3955    1.5373    0.0000 H   0  0  0  0  0
    1.8620    0.7949    0.0000 H   0  0  0  0  0
    5.1570    2.2277    0.0000 H   0  0  0  0  0
    4.4605    2.5631    0.0000 H   0  0  0  0  0
    4.7539   -1.5319    0.0000 H   0  0  0  0  0
    1.8841   -1.7581    0.0000 H   0  0  0  0  0
    1.7724   -0.0961    0.0000 H   0  0  0  0  0
    6.8045    0.5568    0.0000 H   0  0  0  0  0
    5.0550   -1.6369    0.0000 H   0  0  0  0  0
    8.0711   -0.4532    0.0000 H   0  0  0  0  0
    6.3216   -2.6470    0.0000 H   0  0  0  0  0
    7.8296   -2.0551    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  2  7  2  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  3 10  1  0  0  0
  4  6  1  0  0  0
  4  8  2  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  9 13  2  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 13  1  0  0  0
 12 16  2  0  0  0
 12 17  1  0  0  0
 13 26  1  0  0  0
 14 15  2  0  0  0
 14 27  1  0  0  0
 15 28  1  0  0  0
 16 19  1  0  0  0
 16 29  1  0  0  0
 17 18  2  0  0  0
 17 30  1  0  0  0
 18 20  1  0  0  0
 18 32  1  0  0  0
 19 20  2  0  0  0
 19 31  1  0  0  0
 20 33  1  0  0  0
M  END
>  <ID>
208

>  <ID_CPDBAS_original>
406

>  <Chemical name>
Diazepam

>  <CAS_RN>
439-14-5

>  <TD50_Rat>
NP

$$$$
3017
 OpenBabel09110715422D

 40 40  0  0  0  0  0  0  0  0999 V2000
    5.0981    0.9151    0.0000 S   0  0  0  0  0
    4.5981    0.0490    0.0000 P   0  0  0  0  0
    4.0981   -0.8170    0.0000 O   0  0  0  0  0
    3.7321    0.5490    0.0000 O   0  0  0  0  0
    5.4641   -0.4510    0.0000 O   0  0  0  0  0
    7.1962   -0.4510    0.0000 N   0  0  0  0  0
    8.0622    1.0490    0.0000 N   0  0  0  0  0
    8.9282   -0.4510    0.0000 C   0  0  0  0  0
    2.8660    0.0490    0.0000 C   0  0  0  0  0
    4.5981   -1.6830    0.0000 C   0  0  0  0  0
    9.7942    0.0490    0.0000 C   0  0  0  0  0
    8.9282   -1.4510    0.0000 C   0  0  0  0  0
    2.0000    0.5490    0.0000 C   0  0  0  0  0
    4.0981   -2.5490    0.0000 C   0  0  0  0  0
    7.1962    2.5490    0.0000 C   0  0  0  0  0
    8.0622    0.0490    0.0000 C   0  0  0  0  0
    6.3301    0.0490    0.0000 C   0  0  0  0  0
    7.1962    1.5490    0.0000 C   0  0  0  0  0
    6.3301    1.0490    0.0000 C   0  0  0  0  0
    9.4651   -0.7610    0.0000 H   0  0  0  0  0
    5.0730   -1.2845    0.0000 H   0  0  0  0  0
    5.0730   -2.0815    0.0000 H   0  0  0  0  0
    3.2646   -0.4259    0.0000 H   0  0  0  0  0
    2.4675   -0.4259    0.0000 H   0  0  0  0  0
    9.5482   -1.4510    0.0000 H   0  0  0  0  0
    8.9282   -2.0710    0.0000 H   0  0  0  0  0
    8.3082   -1.4510    0.0000 H   0  0  0  0  0
   10.1042   -0.4879    0.0000 H   0  0  0  0  0
   10.3312    0.3590    0.0000 H   0  0  0  0  0
    9.4842    0.5860    0.0000 H   0  0  0  0  0
    2.3100    1.0860    0.0000 H   0  0  0  0  0
    4.6350   -2.8590    0.0000 H   0  0  0  0  0
    3.7881   -3.0860    0.0000 H   0  0  0  0  0
    3.5611   -2.2390    0.0000 H   0  0  0  0  0
    1.6900    0.0121    0.0000 H   0  0  0  0  0
    1.4631    0.8590    0.0000 H   0  0  0  0  0
    6.5762    2.5490    0.0000 H   0  0  0  0  0
    7.1962    3.1690    0.0000 H   0  0  0  0  0
    7.8162    2.5490    0.0000 H   0  0  0  0  0
    5.7932    1.3590    0.0000 H   0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  3 10  1  0  0  0
  4  9  1  0  0  0
  5 17  1  0  0  0
  6 16  1  0  0  0
  6 17  2  0  0  0
  7 16  2  0  0  0
  7 18  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  8 16  1  0  0  0
  8 20  1  0  0  0
  9 13  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 14  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 13 31  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 18  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 17 19  1  0  0  0
 18 19  2  0  0  0
 19 40  1  0  0  0
M  END
>  <ID>
209

>  <ID_CPDBAS_original>
407

>  <Chemical name>
Diazinon

>  <CAS_RN>
333-41-5

>  <TD50_Rat>
NP

$$$$
9216
 OpenBabel09110715422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.6660   -1.0000    0.0000 O   0  0  0  0  0
    4.6660    1.0000    0.0000 O   0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0
    6.4260    1.0347    0.0000 C   0  0  0  0  0
    6.4260   -1.0347    0.0000 C   0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0
    7.3321   -0.5208    0.0000 C   0  0  0  0  0
    7.3321    0.5208    0.0000 C   0  0  0  0  0
    6.4188    1.6546    0.0000 H   0  0  0  0  0
    6.4188   -1.6546    0.0000 H   0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0
    7.8678    0.8329    0.0000 H   0  0  0  0  0
    7.8678   -0.8329    0.0000 H   0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  6  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  3 10  2  0  0  0
  4  9  2  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  6  8  2  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8 13  1  0  0  0
  8 16  1  0  0  0
  9 12  1  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 11 12  2  0  0  0
 11 22  1  0  0  0
 12 21  1  0  0  0
 13 14  2  0  0  0
 13 20  1  0  0  0
 14 19  1  0  0  0
M  END
>  <ID>
210

>  <ID_CPDBAS_original>
410

>  <Chemical name>
Dibenzo-p-dioxin

>  <CAS_RN>
262-12-4

>  <TD50_Rat>
NP

$$$$
20061
 OpenBabel09110715422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.5274    1.1618    0.0000 O   0  0  0  0  0
    8.0321    0.2492    0.0000 N   0  0  0  0  0
    5.3364    0.5740    0.0000 C   0  0  0  0  0
    3.7183    0.5740    0.0000 C   0  0  0  0  0
    7.0547    0.0376    0.0000 C   0  0  0  0  0
    5.0274   -0.3771    0.0000 C   0  0  0  0  0
    4.0274   -0.3771    0.0000 C   0  0  0  0  0
    6.3518    0.8063    0.0000 C   0  0  0  0  0
    2.7029    0.8063    0.0000 C   0  0  0  0  0
    6.7328   -0.9531    0.0000 C   0  0  0  0  0
    5.7123   -1.1618    0.0000 C   0  0  0  0  0
    3.3424   -1.1618    0.0000 C   0  0  0  0  0
    2.0000    0.0376    0.0000 C   0  0  0  0  0
    2.3219   -0.9531    0.0000 C   0  0  0  0  0
    8.4487   -0.2099    0.0000 H   0  0  0  0  0
    8.2214    0.8396    0.0000 H   0  0  0  0  0
    6.5365    1.3981    0.0000 H   0  0  0  0  0
    2.5182    1.3981    0.0000 H   0  0  0  0  0
    7.1459   -1.4154    0.0000 H   0  0  0  0  0
    5.5139   -1.7492    0.0000 H   0  0  0  0  0
    3.5408   -1.7492    0.0000 H   0  0  0  0  0
    1.3940    0.1688    0.0000 H   0  0  0  0  0
    1.9088   -1.4154    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
  2  5  1  0  0  0
  2 15  1  0  0  0
  2 16  1  0  0  0
  3  6  2  0  0  0
  3  8  1  0  0  0
  4  7  1  0  0  0
  4  9  2  0  0  0
  5  8  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7 12  2  0  0  0
  8 17  1  0  0  0
  9 13  1  0  0  0
  9 18  1  0  0  0
 10 11  2  0  0  0
 10 19  1  0  0  0
 11 20  1  0  0  0
 12 14  1  0  0  0
 12 21  1  0  0  0
 13 14  2  0  0  0
 13 22  1  0  0  0
 14 23  1  0  0  0
M  END
>  <ID>
211

>  <ID_CPDBAS_original>
411

>  <Chemical name>
3-Dibenzofuranamine

>  <CAS_RN>
4106-66-5

>  <TD50_Rat>
2.48

$$$$
7280
 OpenBabel09110715422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.7321   -0.7500    0.0000 Br  0  0  0  0  0
    5.4641    0.2500    0.0000 Br  0  0  0  0  0
    2.0000    0.2500    0.0000 Cl  0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0
    4.2690   -0.0600    0.0000 H   0  0  0  0  0
    4.9966    1.2249    0.0000 H   0  0  0  0  0
    4.1995    1.2249    0.0000 H   0  0  0  0  0
    3.2646    1.2249    0.0000 H   0  0  0  0  0
    2.4675    1.2249    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  5  1  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
M  END
>  <ID>
212

>  <ID_CPDBAS_original>
413

>  <Chemical name>
1,2-Dibromo-3-chloropropane

>  <CAS_RN>
96-12-8

>  <TD50_Rat>
0.259

$$$$
4208
 OpenBabel09110715422D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.5369    1.7500    0.0000 Br  0  0  0  0  0
    6.8671   -1.7500    0.0000 Br  0  0  0  0  0
    4.2690   -1.2500    0.0000 O   0  0  0  0  0
    5.1350    1.2500    0.0000 O   0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0
    6.8671    0.2500    0.0000 O   0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0
    6.0010   -1.2500    0.0000 C   0  0  0  0  0
    5.6719    1.5600    0.0000 H   0  0  0  0  0
    3.7321   -1.5600    0.0000 H   0  0  0  0  0
    7.4040   -0.0600    0.0000 H   0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0
    4.8059   -0.5600    0.0000 H   0  0  0  0  0
    5.6719    0.5600    0.0000 H   0  0  0  0  0
    3.4030   -0.3700    0.0000 H   0  0  0  0  0
    6.5380   -0.5600    0.0000 H   0  0  0  0  0
    3.6150    1.8326    0.0000 H   0  0  0  0  0
    4.0135    1.1423    0.0000 H   0  0  0  0  0
    5.3905   -1.1423    0.0000 H   0  0  0  0  0
    5.7890   -1.8326    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  2 12  1  0  0  0
  3  7  1  0  0  0
  3 14  1  0  0  0
  4  8  1  0  0  0
  4 13  1  0  0  0
  5  9  1  0  0  0
  5 16  1  0  0  0
  6 10  1  0  0  0
  6 15  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 17  1  0  0  0
  8 10  1  0  0  0
  8 18  1  0  0  0
  9 11  1  0  0  0
  9 19  1  0  0  0
 10 12  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 11 22  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
M  END
>  <ID>
213

>  <ID_CPDBAS_original>
414

>  <Chemical name>
Dibromodulcitol

>  <CAS_RN>
10318-26-0

>  <TD50_Rat>
8.37

$$$$
7839
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 Br  0  0  0  0  0
    4.5981   -0.2500    0.0000 Br  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.4675   -0.7249    0.0000 H   0  0  0  0  0
    3.2646   -0.7249    0.0000 H   0  0  0  0  0
    4.1306    0.7249    0.0000 H   0  0  0  0  0
    3.3335    0.7249    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  2  4  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
M  END
>  <ID>
214

>  <ID_CPDBAS_original>
415

>  <Chemical name>
1,2-Dibromoethane

>  <CAS_RN>
106-93-4

>  <TD50_Rat>
1.52

$$$$
154903
 OpenBabel09110715422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7321   -1.5173    0.0000 Br  0  0  0  0  0
    2.0000    1.4827    0.0000 Br  0  0  0  0  0
    5.4920    1.5173    0.0000 N   0  0  0  0  0
    3.7321   -0.5173    0.0000 C   0  0  0  0  0
    2.8660    0.9827    0.0000 C   0  0  0  0  0
    4.5981    0.9827    0.0000 C   0  0  0  0  0
    4.5981   -0.0173    0.0000 C   0  0  0  0  0
    6.3981    1.0035    0.0000 C   0  0  0  0  0
    2.8660   -0.0173    0.0000 C   0  0  0  0  0
    3.7321    1.4827    0.0000 C   0  0  0  0  0
    5.4920   -0.5520    0.0000 C   0  0  0  0  0
    6.3981   -0.0381    0.0000 C   0  0  0  0  0
    6.9338    1.3156    0.0000 H   0  0  0  0  0
    2.3291   -0.3273    0.0000 H   0  0  0  0  0
    3.7321    2.1027    0.0000 H   0  0  0  0  0
    5.4848   -1.1720    0.0000 H   0  0  0  0  0
    6.9338   -0.3502    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  5  1  0  0  0
  3  6  1  0  0  0
  3  8  2  0  0  0
  4  7  1  0  0  0
  4  9  2  0  0  0
  5  9  1  0  0  0
  5 10  2  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7 11  1  0  0  0
  8 12  1  0  0  0
  8 13  1  0  0  0
  9 14  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 17  1  0  0  0
M  END
>  <ID>
215

>  <ID_CPDBAS_original>
417

>  <Chemical name>
5,7-Dibromoquinoline

>  <CAS_RN>
34522-69-5

>  <TD50_Rat>
NP

$$$$
92352
 OpenBabel09110715422D

 33 32  0  0  0  0  0  0  0  0999 V2000
    8.0622    1.5000    0.0000 O   0  0  0  0  0
    6.3301   -1.5000    0.0000 O   0  0  0  0  0
    7.1962   -0.0000    0.0000 N   0  0  0  0  0
    5.4641   -0.0000    0.0000 N   0  0  0  0  0
    7.1962    1.0000    0.0000 N   0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    8.9282   -0.0000    0.0000 C   0  0  0  0  0
    3.7321   -0.0000    0.0000 C   0  0  0  0  0
    9.7942   -0.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
   10.6603   -0.0000    0.0000 C   0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0
    5.4641    0.6200    0.0000 H   0  0  0  0  0
    7.6636   -0.9749    0.0000 H   0  0  0  0  0
    8.4607   -0.9749    0.0000 H   0  0  0  0  0
    4.9966   -0.9749    0.0000 H   0  0  0  0  0
    4.1995   -0.9749    0.0000 H   0  0  0  0  0
    8.5297    0.4749    0.0000 H   0  0  0  0  0
    9.3267    0.4749    0.0000 H   0  0  0  0  0
    4.1306    0.4749    0.0000 H   0  0  0  0  0
    3.3335    0.4749    0.0000 H   0  0  0  0  0
   10.1928   -0.9749    0.0000 H   0  0  0  0  0
    9.3957   -0.9749    0.0000 H   0  0  0  0  0
    2.4675   -0.9749    0.0000 H   0  0  0  0  0
    3.2646   -0.9749    0.0000 H   0  0  0  0  0
   10.9703   -0.5369    0.0000 H   0  0  0  0  0
   11.1972    0.3100    0.0000 H   0  0  0  0  0
   10.3503    0.5369    0.0000 H   0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2 14  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3 14  1  0  0  0
  4  7  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  6  8  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7  9  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8 10  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 11  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 10 12  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 11 13  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
M  END
>  <ID>
216

>  <ID_CPDBAS_original>
418

>  <Chemical name>
1,3-Dibutyl-1-nitrosourea

>  <CAS_RN>
56654-52-5

>  <TD50_Rat>
4.28

$$$$
15586
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.5000    0.0000 Cl  0  0  0  0  0
    3.3660   -0.8660    0.0000 Cl  0  0  0  0  0
    3.7321    0.5000    0.0000 F   0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0
    2.3660    0.8660    0.0000 C   0  0  0  0  0
    2.9030    1.1760    0.0000 H   0  0  0  0  0
    2.0560    1.4030    0.0000 H   0  0  0  0  0
    1.8291    0.5560    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  4  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
M  END
>  <ID>
217

>  <ID_CPDBAS_original>
422

>  <Chemical name>
Ethane, 1,1-dichloro-1-fluoro-

>  <CAS_RN>
1717-00-6

>  <TD50_Rat>
5260

$$$$
11860
 OpenBabel09110715422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.0000    0.0000 Cl  0  0  0  0  0
    5.4641    1.0000    0.0000 Cl  0  0  0  0  0
    3.7321    2.0000    0.0000 N   0  0  0  0  0
    3.7321   -2.0000    0.0000 N   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    4.2690    2.3100    0.0000 H   0  0  0  0  0
    3.1951    2.3100    0.0000 H   0  0  0  0  0
    3.1951   -2.3100    0.0000 H   0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0
    5.1350   -0.8100    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  2  6  1  0  0  0
  3  7  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  8  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  7  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 10  2  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 15  1  0  0  0
 10 16  1  0  0  0
M  END
>  <ID>
218

>  <ID_CPDBAS_original>
427

>  <Chemical name>
2,6-Dichloro-p-phenylenediamine

>  <CAS_RN>
609-20-1

>  <TD50_Rat>
NP

$$$$
6597
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    5.1350   -0.2500    0.0000 Cl  0  0  0  0  0
    4.2690    1.2500    0.0000 Cl  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0
    4.2690   -0.3700    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  2  5  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  4  6  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
M  END
>  <ID>
219

>  <ID_CPDBAS_original>
428

>  <Chemical name>
Dichloroacetic acid

>  <CAS_RN>
79-43-6

>  <TD50_Rat>
161

$$$$
24227
 OpenBabel09110715422D

  4  3  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.7500    0.0000 Cl  0  0  0  0  0
    2.0000   -0.7500    0.0000 Cl  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
  1  4  1  0  0  0
  2  3  1  0  0  0
  3  4  3  0  0  0
M  END
>  <ID>
220

>  <ID_CPDBAS_original>
429

>  <Chemical name>
Dichloroacetylene

>  <CAS_RN>
7572-29-4

>  <TD50_Rat>
3.58

$$$$
7239
 OpenBabel09110715422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.5000    0.0000 Cl  0  0  0  0  0
    3.7321    1.5000    0.0000 Cl  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0
    3.7321   -1.5000    0.0000 C   0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0
    2.3291   -1.3100    0.0000 H   0  0  0  0  0
    5.1350    0.3100    0.0000 H   0  0  0  0  0
    3.7321   -2.1200    0.0000 H   0  0  0  0  0
    5.1350   -1.3100    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  2  4  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  4  6  2  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  6  8  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8 12  1  0  0  0
M  END
>  <ID>
221

>  <ID_CPDBAS_original>
430

>  <Chemical name>
1,2-Dichlorobenzene (o-dichlorobenzene)

>  <CAS_RN>
95-50-1

>  <TD50_Rat>
NP

$$$$
4685
 OpenBabel09110715422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8660   -2.0000    0.0000 Cl  0  0  0  0  0
    2.8660    2.0000    0.0000 Cl  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    4.2690   -0.8100    0.0000 H   0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  3  7  2  0  0  0
  4  6  1  0  0  0
  4  8  2  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8 12  1  0  0  0
M  END
>  <ID>
222

>  <ID_CPDBAS_original>
431

>  <Chemical name>
1,4-Dichlorobenzene (p-dichlorobenzene)

>  <CAS_RN>
106-46-7

>  <TD50_Rat>
644

$$$$
7070
 OpenBabel09110715422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    5.4641    2.5000    0.0000 Cl  0  0  0  0  0
    2.0000   -2.5000    0.0000 Cl  0  0  0  0  0
    3.7321   -3.5000    0.0000 N   0  0  0  0  0
    3.7321    3.5000    0.0000 N   0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0
    3.7321   -2.5000    0.0000 C   0  0  0  0  0
    3.7321    2.5000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0
    4.2690   -3.8100    0.0000 H   0  0  0  0  0
    3.1951   -3.8100    0.0000 H   0  0  0  0  0
    3.1951    3.8100    0.0000 H   0  0  0  0  0
    4.2690    3.8100    0.0000 H   0  0  0  0  0
    2.3291   -0.6900    0.0000 H   0  0  0  0  0
    5.1350    0.6900    0.0000 H   0  0  0  0  0
    5.1350   -2.3100    0.0000 H   0  0  0  0  0
    2.3291    2.3100    0.0000 H   0  0  0  0  0
    5.1350   -0.6900    0.0000 H   0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  2  5  1  0  0  0
  3  7  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  8  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5  7  2  0  0  0
  5 11  1  0  0  0
  6  8  2  0  0  0
  6 12  1  0  0  0
  7 13  1  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
  9 16  1  0  0  0
 10 12  2  0  0  0
 10 15  1  0  0  0
 11 21  1  0  0  0
 12 22  1  0  0  0
 13 16  2  0  0  0
 13 23  1  0  0  0
 14 15  2  0  0  0
 14 24  1  0  0  0
 15 26  1  0  0  0
 16 25  1  0  0  0
M  END
>  <ID>
223

>  <ID_CPDBAS_original>
432

>  <Chemical name>
3,3'-Dichlorobenzidine

>  <CAS_RN>
91-94-1

>  <TD50_Rat>
28.1

$$$$
36613
 OpenBabel09110715422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.0241    0.0000 Cl  0  0  0  0  0
    9.0603    1.0241    0.0000 Cl  0  0  0  0  0
    5.5301    1.0000    0.0000 O   0  0  0  0  0
    5.5301   -1.0000    0.0000 O   0  0  0  0  0
    8.1962    0.5208    0.0000 C   0  0  0  0  0
    2.8641   -0.5208    0.0000 C   0  0  0  0  0
    6.3962    0.5000    0.0000 C   0  0  0  0  0
    4.6641   -0.5000    0.0000 C   0  0  0  0  0
    6.3962   -0.5000    0.0000 C   0  0  0  0  0
    4.6641    0.5000    0.0000 C   0  0  0  0  0
    7.2901    1.0347    0.0000 C   0  0  0  0  0
    3.7702   -1.0347    0.0000 C   0  0  0  0  0
    2.8641    0.5208    0.0000 C   0  0  0  0  0
    8.1962   -0.5208    0.0000 C   0  0  0  0  0
    3.7702    1.0347    0.0000 C   0  0  0  0  0
    7.2901   -1.0347    0.0000 C   0  0  0  0  0
    7.2829    1.6546    0.0000 H   0  0  0  0  0
    3.7773   -1.6546    0.0000 H   0  0  0  0  0
    8.7319   -0.8329    0.0000 H   0  0  0  0  0
    2.3284    0.8329    0.0000 H   0  0  0  0  0
    7.2829   -1.6546    0.0000 H   0  0  0  0  0
    3.7773    1.6546    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  2  5  1  0  0  0
  3  7  1  0  0  0
  3 10  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5 11  2  0  0  0
  5 14  1  0  0  0
  6 12  2  0  0  0
  6 13  1  0  0  0
  7  9  2  0  0  0
  7 11  1  0  0  0
  8 10  2  0  0  0
  8 12  1  0  0  0
  9 16  1  0  0  0
 10 15  1  0  0  0
 11 17  1  0  0  0
 12 18  1  0  0  0
 13 15  2  0  0  0
 13 20  1  0  0  0
 14 16  2  0  0  0
 14 19  1  0  0  0
 15 22  1  0  0  0
 16 21  1  0  0  0
M  END
>  <ID>
224

>  <ID_CPDBAS_original>
435

>  <Chemical name>
2,7-Dichlorodibenzo-p-dioxin

>  <CAS_RN>
33857-26-0

>  <TD50_Rat>
NP

$$$$
6391
 OpenBabel09110715422D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.5000    0.0000 Cl  0  0  0  0  0
    2.3660    0.8660    0.0000 Cl  0  0  0  0  0
    3.7321    0.5000    0.0000 F   0  0  0  0  0
    3.3660   -0.8660    0.0000 F   0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0
  1  5  1  0  0  0
  2  5  1  0  0  0
  3  5  1  0  0  0
  4  5  1  0  0  0
M  END
>  <ID>
225

>  <ID_CPDBAS_original>
436

>  <Chemical name>
Methane, dichlorodifluoro-

>  <CAS_RN>
75-71-8

>  <TD50_Rat>
NP

$$$$
6365
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.7500    0.0000 Cl  0  0  0  0  0
    2.8660   -0.7500    0.0000 Cl  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0
    4.0421    0.2131    0.0000 H   0  0  0  0  0
    4.2690    1.0600    0.0000 H   0  0  0  0  0
    3.4221    1.2869    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
M  END
>  <ID>
226

>  <ID_CPDBAS_original>
437

>  <Chemical name>
1,1-Dichloroethane

>  <CAS_RN>
75-34-3

>  <TD50_Rat>
NP

$$$$
11
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 Cl  0  0  0  0  0
    4.5981   -0.2500    0.0000 Cl  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.4675   -0.7249    0.0000 H   0  0  0  0  0
    3.2646   -0.7249    0.0000 H   0  0  0  0  0
    4.1306    0.7249    0.0000 H   0  0  0  0  0
    3.3335    0.7249    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  2  4  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
M  END
>  <ID>
227

>  <ID_CPDBAS_original>
438

>  <Chemical name>
1,2-Dichloroethane

>  <CAS_RN>
107-06-2

>  <TD50_Rat>
8.04

$$$$
8449
 OpenBabel09110715422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.8450    0.0000 Cl  0  0  0  0  0
    3.7321   -2.1550    0.0000 Cl  0  0  0  0  0
    3.7321    1.8450    0.0000 O   0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0
    3.7321   -1.1550    0.0000 C   0  0  0  0  0
    3.7321    0.8450    0.0000 C   0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0
    4.2690    2.1550    0.0000 H   0  0  0  0  0
    2.3291   -0.9650    0.0000 H   0  0  0  0  0
    5.1350   -0.9650    0.0000 H   0  0  0  0  0
    5.1350    0.6550    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  5  1  0  0  0
  3  6  1  0  0  0
  3 10  1  0  0  0
  4  6  2  0  0  0
  4  7  1  0  0  0
  5  7  2  0  0  0
  5  8  1  0  0  0
  6  9  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 13  1  0  0  0
M  END
>  <ID>
228

>  <ID_CPDBAS_original>
439

>  <Chemical name>
2,4-Dichlorophenol

>  <CAS_RN>
120-83-2

>  <TD50_Rat>
NP

$$$$
1486
 OpenBabel09110715422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.3100    0.0000 Cl  0  0  0  0  0
    3.7321   -3.3100    0.0000 Cl  0  0  0  0  0
    3.7321    0.6900    0.0000 O   0  0  0  0  0
    5.4641    2.6900    0.0000 O   0  0  0  0  0
    3.7321    2.6900    0.0000 O   0  0  0  0  0
    4.5981    1.1900    0.0000 C   0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0
    3.7321   -2.3100    0.0000 C   0  0  0  0  0
    3.7321   -0.3100    0.0000 C   0  0  0  0  0
    2.8660   -1.8100    0.0000 C   0  0  0  0  0
    4.5981   -1.8100    0.0000 C   0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0
    5.4641    3.3100    0.0000 H   0  0  0  0  0
    4.8101    0.6074    0.0000 H   0  0  0  0  0
    5.2087    1.2977    0.0000 H   0  0  0  0  0
    2.3291   -2.1200    0.0000 H   0  0  0  0  0
    5.1350   -2.1200    0.0000 H   0  0  0  0  0
    5.1350   -0.5000    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  2  9  1  0  0  0
  3  6  1  0  0  0
  3 10  1  0  0  0
  4  7  1  0  0  0
  4 14  1  0  0  0
  5  7  2  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  8 10  2  0  0  0
  8 11  1  0  0  0
  9 11  2  0  0  0
  9 12  1  0  0  0
 10 13  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 19  1  0  0  0
M  END
>  <ID>
229

>  <ID_CPDBAS_original>
442

>  <Chemical name>
2,4-Dichlorophenoxyacetic acid

>  <CAS_RN>
94-75-7

>  <TD50_Rat>
NP

$$$$
445768
 OpenBabel09110715422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.7500    0.0000 Cl  0  0  0  0  0
    4.5981    0.2500    0.0000 Cl  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0
    3.4030   -0.0600    0.0000 H   0  0  0  0  0
    4.1306    1.2249    0.0000 H   0  0  0  0  0
    3.3335    1.2249    0.0000 H   0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0
  3  1  1  6  0  0
  2  4  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
M  END
>  <ID>
230

>  <ID_CPDBAS_original>
448

>  <Chemical name>
1,2-Dichloropropane (propylene dichloride)

>  <CAS_RN>
78-87-5

>  <TD50_Rat>
NP

$$$$
3039
 OpenBabel09110715422D

 18 17  0  0  0  0  0  0  0  0999 V2000
    6.3301    1.0670    0.0000 Cl  0  0  0  0  0
    7.1962   -0.4330    0.0000 Cl  0  0  0  0  0
    3.7321   -0.4330    0.0000 P   0  0  0  0  0
    2.8660   -0.9330    0.0000 O   0  0  0  0  0
    3.2321    0.4330    0.0000 O   0  0  0  0  0
    4.5981    0.0670    0.0000 O   0  0  0  0  0
    4.2321   -1.2990    0.0000 O   0  0  0  0  0
    3.7321    1.2990    0.0000 C   0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0
    6.3301    0.0670    0.0000 C   0  0  0  0  0
    5.4641   -0.4330    0.0000 C   0  0  0  0  0
    2.3100    0.1039    0.0000 H   0  0  0  0  0
    1.4631   -0.1230    0.0000 H   0  0  0  0  0
    1.6900   -0.9699    0.0000 H   0  0  0  0  0
    4.2690    0.9890    0.0000 H   0  0  0  0  0
    4.0421    1.8360    0.0000 H   0  0  0  0  0
    3.1951    1.6090    0.0000 H   0  0  0  0  0
    5.4641   -1.0530    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3  7  2  0  0  0
  4  9  1  0  0  0
  5  8  1  0  0  0
  6 11  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  9 12  1  0  0  0
  9 13  1  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 11 18  1  0  0  0
M  END
>  <ID>
231

>  <ID_CPDBAS_original>
449

>  <Chemical name>
Dichlorvos

>  <CAS_RN>
62-73-7

>  <TD50_Rat>
4.16

$$$$
8268
 OpenBabel09110715422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.8101   -0.8660    0.0000 Cl  0  0  0  0  0
    4.8100    0.8660    0.0000 Cl  0  0  0  0  0
    5.3100    0.0000    0.0000 Cl  0  0  0  0  0
    3.3100    4.0000    0.0000 Cl  0  0  0  0  0
    3.3100   -4.0000    0.0000 Cl  0  0  0  0  0
    2.3100    0.0000    0.0000 O   0  0  0  0  0
    4.3100    0.0000    0.0000 C   0  0  0  0  0
    3.3100    0.0000    0.0000 C   0  0  0  0  0
    3.3100   -3.0000    0.0000 C   0  0  0  0  0
    3.3100    3.0000    0.0000 C   0  0  0  0  0
    3.3100   -1.0000    0.0000 C   0  0  0  0  0
    3.3100    1.0000    0.0000 C   0  0  0  0  0
    2.4440   -2.5000    0.0000 C   0  0  0  0  0
    4.1760   -2.5000    0.0000 C   0  0  0  0  0
    4.1760    2.5000    0.0000 C   0  0  0  0  0
    2.4440    2.5000    0.0000 C   0  0  0  0  0
    2.4440    1.5000    0.0000 C   0  0  0  0  0
    4.1760    1.5000    0.0000 C   0  0  0  0  0
    4.1760   -1.5000    0.0000 C   0  0  0  0  0
    2.4440   -1.5000    0.0000 C   0  0  0  0  0
    2.0000    0.5369    0.0000 H   0  0  0  0  0
    1.9070   -2.8100    0.0000 H   0  0  0  0  0
    4.7130   -2.8100    0.0000 H   0  0  0  0  0
    4.7130    2.8100    0.0000 H   0  0  0  0  0
    1.9070    2.8100    0.0000 H   0  0  0  0  0
    1.9070   -1.1900    0.0000 H   0  0  0  0  0
    4.7130   -1.1900    0.0000 H   0  0  0  0  0
    4.7130    1.1900    0.0000 H   0  0  0  0  0
    1.9070    1.1900    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  2  7  1  0  0  0
  3  7  1  0  0  0
  4 10  1  0  0  0
  5  9  1  0  0  0
  6  8  1  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  9 13  1  0  0  0
  9 14  2  0  0  0
 10 15  1  0  0  0
 10 16  2  0  0  0
 11 19  2  0  0  0
 11 20  1  0  0  0
 12 17  2  0  0  0
 12 18  1  0  0  0
 13 20  2  0  0  0
 13 22  1  0  0  0
 14 19  1  0  0  0
 14 23  1  0  0  0
 15 18  2  0  0  0
 15 24  1  0  0  0
 16 17  1  0  0  0
 16 25  1  0  0  0
 17 29  1  0  0  0
 18 28  1  0  0  0
 19 27  1  0  0  0
 20 26  1  0  0  0
M  END
>  <ID>
232

>  <ID_CPDBAS_original>
450

>  <Chemical name>
Dicofol

>  <CAS_RN>
115-32-2

>  <TD50_Rat>
NP

$$$$
727200
 OpenBabel09110715422D

 40 41  0  0  0  0  0  0  0  0999 V2000
    4.5981   -0.2500    0.0000 S   0  0  0  0  0
    2.8660   -0.2500    0.0000 N   0  0  0  0  0
    3.7321    1.2500    0.0000 N   0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0
    3.7321   -2.7500    0.0000 C   0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    3.1951    1.5600    0.0000 H   0  0  0  0  0
    2.3291    0.0600    0.0000 H   0  0  0  0  0
    4.5981    1.1300    0.0000 H   0  0  0  0  0
    3.4030   -0.9400    0.0000 H   0  0  0  0  0
    3.9875    2.6423    0.0000 H   0  0  0  0  0
    4.3860    3.3326    0.0000 H   0  0  0  0  0
    5.8626    0.7751    0.0000 H   0  0  0  0  0
    5.0656    0.7751    0.0000 H   0  0  0  0  0
    1.3894   -1.8577    0.0000 H   0  0  0  0  0
    1.7879   -1.1674    0.0000 H   0  0  0  0  0
    3.9441   -1.1674    0.0000 H   0  0  0  0  0
    4.3426   -1.8577    0.0000 H   0  0  0  0  0
    1.7879   -3.3326    0.0000 H   0  0  0  0  0
    1.3894   -2.6423    0.0000 H   0  0  0  0  0
    4.3426   -2.6423    0.0000 H   0  0  0  0  0
    3.9441   -3.3326    0.0000 H   0  0  0  0  0
    6.5422    1.1674    0.0000 H   0  0  0  0  0
    6.9407    1.8577    0.0000 H   0  0  0  0  0
    5.8626    3.7249    0.0000 H   0  0  0  0  0
    5.0656    3.7249    0.0000 H   0  0  0  0  0
    6.9407    2.6423    0.0000 H   0  0  0  0  0
    6.5422    3.3326    0.0000 H   0  0  0  0  0
    3.2646   -3.7249    0.0000 H   0  0  0  0  0
    2.4675   -3.7249    0.0000 H   0  0  0  0  0
  1 16  2  0  0  0
  2  4  1  0  0  0
  2 16  1  0  0  0
  2 18  1  0  0  0
  3  5  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4 20  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 19  1  0  0  0
  6 13  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7 10  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8 12  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 11  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 15  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 15  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 14  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
M  END
>  <ID>
233

>  <ID_CPDBAS_original>
451

>  <Chemical name>
N,N'-Dicyclohexylthiourea

>  <CAS_RN>
1212-29-9

>  <TD50_Rat>
NP

$$$$
6673
 OpenBabel09110715422D

 24 28  0  0  0  0  0  0  0  0999 V2000
    8.1053   -0.3139    0.0000 O   0  0  0  0  0
    2.1028   -2.1348    0.0000 O   0  0  0  0  0
    2.9078   -1.5507    0.0000 C   0  0  0  0  0
    7.1389   -0.5725    0.0000 C   0  0  0  0  0
    7.3977    0.3934    0.0000 C   0  0  0  0  0
    2.0000   -1.1456    0.0000 C   0  0  0  0  0
    3.5749   -0.8137    0.0000 C   0  0  0  0  0
    3.0749    0.0523    0.0000 C   0  0  0  0  0
    5.3069    0.1863    0.0000 C   0  0  0  0  0
    5.5657    1.1522    0.0000 C   0  0  0  0  0
    2.1031   -0.1569    0.0000 C   0  0  0  0  0
    4.8291    2.1348    0.0000 C   0  0  0  0  0
    3.3219   -2.0122    0.0000 H   0  0  0  0  0
    7.0982   -1.1912    0.0000 H   0  0  0  0  0
    7.7421    0.9089    0.0000 H   0  0  0  0  0
    1.3800   -1.1455    0.0000 H   0  0  0  0  0
    3.9644   -1.2961    0.0000 H   0  0  0  0  0
    2.8834    0.6420    0.0000 H   0  0  0  0  0
    5.7774    0.5901    0.0000 H   0  0  0  0  0
    5.9459    1.6420    0.0000 H   0  0  0  0  0
    2.0370    0.4596    0.0000 H   0  0  0  0  0
    1.4831   -0.1578    0.0000 H   0  0  0  0  0
    5.1469    2.6672    0.0000 H   0  0  0  0  0
    4.2160    2.2268    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 14  1  0  0  0
  5 10  1  0  0  0
  5 15  1  0  0  0
  6 11  1  0  0  0
  6 16  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 17  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
  8 18  1  0  0  0
  9 12  1  0  0  0
  9 19  1  0  0  0
 10 12  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 11 22  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
M  END
>  <ID>
234

>  <ID_CPDBAS_original>
452

>  <Chemical name>
Dicyclopentadiene dioxide

>  <CAS_RN>
81-21-0

>  <TD50_Rat>
NP

$$$$
557083
 OpenBabel09110715422D

 27 32  0  0  0  0  0  0  0  0999 V2000
    5.5911   -1.7485    0.0000 Cl  0  0  0  0  0
    5.0878   -2.8108    0.0000 Cl  0  0  0  0  0
    9.1771   -0.4790    0.0000 Cl  0  0  0  0  0
    5.4296   -5.8932    0.0000 Cl  0  0  0  0  0
    8.5957   -2.8795    0.0000 Cl  0  0  0  0  0
    8.9677   -4.8482    0.0000 Cl  0  0  0  0  0
    2.3045    5.8932    0.0000 O   0  0  0  0  0
    6.0706   -2.6260    0.0000 C   0  0  0  0  0
    8.3545   -1.0476    0.0000 C   0  0  0  0  0
    6.2956   -5.3932    0.0000 C   0  0  0  0  0
    8.0957   -2.0135    0.0000 C   0  0  0  0  0
    8.0998   -4.3516    0.0000 C   0  0  0  0  0
    4.5946    4.2177    0.0000 C   0  0  0  0  0
    2.0000    3.0721    0.0000 C   0  0  0  0  0
    6.5225   -0.2887    0.0000 C   0  0  0  0  0
    4.0317   -1.3886    0.0000 C   0  0  0  0  0
    6.2637   -1.2547    0.0000 C   0  0  0  0  0
    5.7859    0.6939    0.0000 C   0  0  0  0  0
    4.5317   -2.2547    0.0000 C   0  0  0  0  0
    8.1010   -4.9716    0.0000 H   0  0  0  0  0
    5.0946    4.5843    0.0000 H   0  0  0  0  0
    1.3887    2.9683    0.0000 H   0  0  0  0  0
    6.9027    0.2010    0.0000 H   0  0  0  0  0
    3.4432   -1.1935    0.0000 H   0  0  0  0  0
    6.7342   -0.8509    0.0000 H   0  0  0  0  0
    6.3345    0.9827    0.0000 H   0  0  0  0  0
    4.3712   -2.8535    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  2  8  1  0  0  0
  3  9  1  0  0  0
  4 10  1  0  0  0
  5 11  1  0  0  0
  6 12  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 11  1  0  0  0
  9 15  1  0  0  0
 10 12  1  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 20  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 13 21  1  0  0  0
 14 19  1  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 15 23  1  0  0  0
 16 19  1  0  0  0
 16 24  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 25  1  0  0  0
 18 26  1  0  0  0
 19 27  1  0  0  0
M  END
>  <ID>
235

>  <ID_CPDBAS_original>
454

>  <Chemical name>
Photodieldrin

>  <CAS_RN>
13366-73-9

>  <TD50_Rat>
NP

$$$$
11254
 OpenBabel09110715422D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.3660    1.1160    0.0000 O   0  0  0  0  0
    2.5000   -1.1160    0.0000 O   0  0  0  0  0
    3.8660    0.2500    0.0000 C   0  0  0  0  0
    3.0000   -0.2500    0.0000 C   0  0  0  0  0
    4.8660    0.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0
    3.4276    0.6884    0.0000 H   0  0  0  0  0
    2.8395    0.3489    0.0000 H   0  0  0  0  0
    4.9737   -0.3606    0.0000 H   0  0  0  0  0
    5.4486    0.4621    0.0000 H   0  0  0  0  0
    1.8923    0.3606    0.0000 H   0  0  0  0  0
    1.4174   -0.4621    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  2  4  1  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
M  END
>  <ID>
236

>  <ID_CPDBAS_original>
455

>  <Chemical name>
1,2,3,4-Diepoxybutane DL

>  <CAS_RN>
298-18-0

>  <TD50_Rat>
NP

$$$$
2730
 OpenBabel09110715422D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.7500    0.0000 Cl  0  0  0  0  0
    2.0000   -2.7500    0.0000 Cl  0  0  0  0  0
    5.4641   -2.7500    0.0000 Cl  0  0  0  0  0
    4.4641    0.2500    0.0000 S   0  0  0  0  0
    5.4641    0.2500    0.0000 P   0  0  0  0  0
    6.4641    0.2500    0.0000 O   0  0  0  0  0
    5.4641    1.2500    0.0000 O   0  0  0  0  0
    5.4641   -0.7500    0.0000 O   0  0  0  0  0
    3.7321   -0.7500    0.0000 N   0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0
    6.9641   -0.6160    0.0000 C   0  0  0  0  0
    7.9641   -0.6160    0.0000 C   0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0
    3.7321   -2.7500    0.0000 C   0  0  0  0  0
    7.0718   -1.2266    0.0000 H   0  0  0  0  0
    6.3815   -0.8281    0.0000 H   0  0  0  0  0
    6.9407    1.8577    0.0000 H   0  0  0  0  0
    6.5422    1.1674    0.0000 H   0  0  0  0  0
    8.5841   -0.6160    0.0000 H   0  0  0  0  0
    7.9641    0.0040    0.0000 H   0  0  0  0  0
    7.9641   -1.2360    0.0000 H   0  0  0  0  0
    5.7101    2.7500    0.0000 H   0  0  0  0  0
    6.3301    3.3700    0.0000 H   0  0  0  0  0
    6.9501    2.7500    0.0000 H   0  0  0  0  0
    3.7321   -3.3700    0.0000 H   0  0  0  0  0
  1 14  1  0  0  0
  2 16  1  0  0  0
  3 17  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  6 11  1  0  0  0
  7 10  1  0  0  0
  8 15  1  0  0  0
  9 14  1  0  0  0
  9 15  2  0  0  0
 10 13  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 11 19  1  0  0  0
 11 20  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 13 26  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 14 16  2  0  0  0
 15 17  1  0  0  0
 16 18  1  0  0  0
 17 18  2  0  0  0
 18 29  1  0  0  0
M  END
>  <ID>
237

>  <ID_CPDBAS_original>
458

>  <Chemical name>
Chlorpyrifos (Dursban)

>  <CAS_RN>
2921-88-2

>  <TD50_Rat>
NP

$$$$
12703
 OpenBabel09110715422D

 21 20  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.5000    0.0000 O   0  0  0  0  0
    3.7321    0.0000    0.0000 N   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    4.3426   -0.8923    0.0000 H   0  0  0  0  0
    3.9441   -1.5826    0.0000 H   0  0  0  0  0
    2.4675    0.9749    0.0000 H   0  0  0  0  0
    3.2646    0.9749    0.0000 H   0  0  0  0  0
    2.5560   -0.9631    0.0000 H   0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0
    3.1760   -2.0369    0.0000 H   0  0  0  0  0
    1.6900    0.5369    0.0000 H   0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0
    2.3100   -0.5369    0.0000 H   0  0  0  0  0
    5.1541   -0.5369    0.0000 H   0  0  0  0  0
    6.0010   -0.3100    0.0000 H   0  0  0  0  0
    5.7741    0.5369    0.0000 H   0  0  0  0  0
  1  8  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  8  1  0  0  0
  3  6  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
M  END
>  <ID>
238

>  <ID_CPDBAS_original>
459

>  <Chemical name>
Diethylacetamide

>  <CAS_RN>
685-91-6

>  <TD50_Rat>
8.85

$$$$
5153086
 OpenBabel09110715422D

 25 24  0  0  0  0  0  0  0  0999 V2000
    4.5981   -1.5000    0.0000 O   0  0  0  0  0
    6.3301   -1.5000    0.0000 O   0  0  0  0  0
    3.7321    0.0000    0.0000 N   0  0  0  0  0
    5.4641    0.0000    0.0000 N   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0
    5.4641    0.6200    0.0000 H   0  0  0  0  0
    3.9441    1.5826    0.0000 H   0  0  0  0  0
    4.3426    0.8923    0.0000 H   0  0  0  0  0
    3.2646   -0.9749    0.0000 H   0  0  0  0  0
    2.4675   -0.9749    0.0000 H   0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0
    3.1760    2.0369    0.0000 H   0  0  0  0  0
    2.3291    1.8100    0.0000 H   0  0  0  0  0
    2.5560    0.9631    0.0000 H   0  0  0  0  0
    7.5062   -0.5369    0.0000 H   0  0  0  0  0
    7.7331    0.3100    0.0000 H   0  0  0  0  0
    6.8862    0.5369    0.0000 H   0  0  0  0  0
  1 10  2  0  0  0
  2 11  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3 10  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  7  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6  8  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 11  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
M  END
>  <ID>
239

>  <ID_CPDBAS_original>
460

>  <Chemical name>
Diethylacetylurea

>  <CAS_RN>
NOCAS

>  <TD50_Rat>
NP

$$$$
8117
 OpenBabel09110715422D

 17 16  0  0  0  0  0  0  0  0999 V2000
    5.1350   -0.2500    0.0000 O   0  0  0  0  0
    7.7331    0.2500    0.0000 O   0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0
    8.2700   -0.0600    0.0000 H   0  0  0  0  0
    6.3996    0.7249    0.0000 H   0  0  0  0  0
    5.6025    0.7249    0.0000 H   0  0  0  0  0
    4.6675    0.7249    0.0000 H   0  0  0  0  0
    3.8705    0.7249    0.0000 H   0  0  0  0  0
    7.2656   -0.7249    0.0000 H   0  0  0  0  0
    3.0044   -0.7249    0.0000 H   0  0  0  0  0
    3.8015   -0.7249    0.0000 H   0  0  0  0  0
    6.4685   -0.7249    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  2  6  1  0  0  0
  2  9  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  6  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  5  7  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  6 14  1  0  0  0
  6 17  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
M  END
>  <ID>
240

>  <ID_CPDBAS_original>
462

>  <Chemical name>
Diethylene glycol

>  <CAS_RN>
111-46-6

>  <TD50_Rat>
1660

$$$$
12051
 OpenBabel09110715422D

 18 17  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.5000    0.0000 O   0  0  0  0  0
    3.7321    0.0000    0.0000 N   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    3.5200   -1.5826    0.0000 H   0  0  0  0  0
    3.1215   -0.8923    0.0000 H   0  0  0  0  0
    2.4675    0.9749    0.0000 H   0  0  0  0  0
    3.2646    0.9749    0.0000 H   0  0  0  0  0
    1.6900    0.5369    0.0000 H   0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0
    2.3100   -0.5369    0.0000 H   0  0  0  0  0
    4.2881   -2.0369    0.0000 H   0  0  0  0  0
    5.1350   -1.8100    0.0000 H   0  0  0  0  0
    4.9081   -0.9631    0.0000 H   0  0  0  0  0
    5.1350    0.1900    0.0000 H   0  0  0  0  0
  1  7  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  7  1  0  0  0
  3  5  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7 18  1  0  0  0
M  END
>  <ID>
241

>  <ID_CPDBAS_original>
463

>  <Chemical name>
Diethylformamide

>  <CAS_RN>
617-84-5

>  <TD50_Rat>
NP

$$$$
5271566
 OpenBabel09110715422D

 24 23  0  0  0  0  0  0  0  0999 V2000
    3.7321   -1.4400    0.0000 O   0  0  0  0  0
    7.1962    0.5600    0.0000 O   0  0  0  0  0
    4.5981    0.0600    0.0000 O   0  0  0  0  0
    5.4641    0.5600    0.0000 O   0  0  0  0  0
    7.1962    1.5600    0.0000 C   0  0  0  0  0
    2.8660   -0.9400    0.0000 C   0  0  0  0  0
    8.0622    2.0600    0.0000 C   0  0  0  0  0
    2.0000   -1.4400    0.0000 C   0  0  0  0  0
    4.5981   -0.9400    0.0000 C   0  0  0  0  0
    6.3301    0.0600    0.0000 C   0  0  0  0  0
    6.3301   -0.9400    0.0000 C   0  0  0  0  0
    5.4641   -1.4400    0.0000 C   0  0  0  0  0
    3.2646   -0.4651    0.0000 H   0  0  0  0  0
    2.4675   -0.4651    0.0000 H   0  0  0  0  0
    6.5856    1.4523    0.0000 H   0  0  0  0  0
    6.9841    2.1426    0.0000 H   0  0  0  0  0
    7.7522    2.5969    0.0000 H   0  0  0  0  0
    8.5991    2.3700    0.0000 H   0  0  0  0  0
    8.3722    1.5231    0.0000 H   0  0  0  0  0
    2.3100   -1.9769    0.0000 H   0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0
    1.6900   -0.9031    0.0000 H   0  0  0  0  0
    6.8671   -1.2500    0.0000 H   0  0  0  0  0
    5.4641   -2.0600    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1  9  1  0  0  0
  2  5  1  0  0  0
  2 10  1  0  0  0
  3  9  2  0  0  0
  4 10  2  0  0  0
  5  7  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6  8  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 23  1  0  0  0
 12 24  1  0  0  0
M  END
>  <ID>
242

>  <ID_CPDBAS_original>
464

>  <Chemical name>
Diethylmaleate

>  <CAS_RN>
141-05-9

>  <TD50_Rat>
NP

$$$$
448537
 OpenBabel09110715422D

 40 41  0  0  0  0  0  0  0  0999 V2000
    4.5981    4.2500    0.0000 O   0  0  0  0  0
    3.7321   -4.2500    0.0000 O   0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    3.7321   -3.2500    0.0000 C   0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0
    3.7321    2.7500    0.0000 C   0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0
    3.7321    1.7500    0.0000 C   0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0
    5.1350    4.5600    0.0000 H   0  0  0  0  0
    3.1951   -4.5600    0.0000 H   0  0  0  0  0
    5.8626   -0.7249    0.0000 H   0  0  0  0  0
    5.0656   -0.7249    0.0000 H   0  0  0  0  0
    2.4675    0.7249    0.0000 H   0  0  0  0  0
    3.2646    0.7249    0.0000 H   0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0
    6.0201    0.7869    0.0000 H   0  0  0  0  0
    6.8671    0.5600    0.0000 H   0  0  0  0  0
    6.6401   -0.2869    0.0000 H   0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0
    6.0010    3.0600    0.0000 H   0  0  0  0  0
    3.1951    3.0600    0.0000 H   0  0  0  0  0
    6.0010    1.4400    0.0000 H   0  0  0  0  0
    3.1951    1.4400    0.0000 H   0  0  0  0  0
    5.1350   -1.4400    0.0000 H   0  0  0  0  0
    2.3291   -1.4400    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  1 21  1  0  0  0
  2  9  1  0  0  0
  2 22  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  5 32  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8 11  1  0  0  0
  9 13  1  0  0  0
  9 14  2  0  0  0
 10 15  1  0  0  0
 10 16  2  0  0  0
 11 17  1  0  0  0
 11 18  2  0  0  0
 12 19  2  0  0  0
 12 20  1  0  0  0
 13 17  2  0  0  0
 13 33  1  0  0  0
 14 18  1  0  0  0
 14 34  1  0  0  0
 15 20  2  0  0  0
 15 35  1  0  0  0
 16 19  1  0  0  0
 16 36  1  0  0  0
 17 40  1  0  0  0
 18 39  1  0  0  0
 19 38  1  0  0  0
 20 37  1  0  0  0
M  END
>  <ID>
243

>  <ID_CPDBAS_original>
465

>  <Chemical name>
Diethylstilbestrol

>  <CAS_RN>
56-53-1

>  <TD50_Rat>
0.223

$$$$
2735009
 OpenBabel09110715422D

 20 19  0  0  0  0  0  0  0  0999 V2000
    4.5981   -1.0600    0.0000 S   0  0  0  0  0
    5.4641    0.4400    0.0000 N   0  0  0  0  0
    3.7321    0.4400    0.0000 N   0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0
    7.1962    0.4400    0.0000 C   0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0
    3.7321    1.0600    0.0000 H   0  0  0  0  0
    5.4641    1.0600    0.0000 H   0  0  0  0  0
    3.2646   -0.5349    0.0000 H   0  0  0  0  0
    2.4675   -0.5349    0.0000 H   0  0  0  0  0
    6.7287   -0.5349    0.0000 H   0  0  0  0  0
    5.9316   -0.5349    0.0000 H   0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0
    6.8862    0.9769    0.0000 H   0  0  0  0  0
    7.7331    0.7500    0.0000 H   0  0  0  0  0
    7.5062   -0.0969    0.0000 H   0  0  0  0  0
  1  8  2  0  0  0
  2  4  1  0  0  0
  2  8  1  0  0  0
  2 10  1  0  0  0
  3  5  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  7  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
M  END
>  <ID>
244

>  <ID_CPDBAS_original>
466

>  <Chemical name>
N,N'-Diethylthiourea

>  <CAS_RN>
105-55-5

>  <TD50_Rat>
24

$$$$
3009
 OpenBabel09110715422D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0000    2.0005    0.0000 F   0  0  0  0  0
    3.5000    2.8665    0.0000 F   0  0  0  0  0
    5.2321    1.1345    0.0000 O   0  0  0  0  0
    4.3660    2.6345    0.0000 O   0  0  0  0  0
    2.6340    0.6345    0.0000 N   0  0  0  0  0
    3.5000   -2.3296    0.0000 N   0  0  0  0  0
    3.5000    1.1345    0.0000 C   0  0  0  0  0
    3.0000    2.0005    0.0000 C   0  0  0  0  0
    4.0000   -1.4636    0.0000 C   0  0  0  0  0
    4.0000    0.2685    0.0000 C   0  0  0  0  0
    3.5000   -0.5976    0.0000 C   0  0  0  0  0
    4.3660    1.6345    0.0000 C   0  0  0  0  0
    5.7690    1.4445    0.0000 H   0  0  0  0  0
    2.0970    0.9445    0.0000 H   0  0  0  0  0
    2.6340    0.0145    0.0000 H   0  0  0  0  0
    3.8100   -2.8665    0.0000 H   0  0  0  0  0
    2.8800   -2.3296    0.0000 H   0  0  0  0  0
    2.6900    2.5375    0.0000 H   0  0  0  0  0
    4.4749   -1.8621    0.0000 H   0  0  0  0  0
    4.4749   -1.0651    0.0000 H   0  0  0  0  0
    4.4749   -0.1301    0.0000 H   0  0  0  0  0
    4.4749    0.6670    0.0000 H   0  0  0  0  0
    3.0251   -0.1990    0.0000 H   0  0  0  0  0
    3.0251   -0.9961    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  2  8  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4 12  2  0  0  0
  5  7  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6  9  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 12  1  0  0  0
  8 18  1  0  0  0
  9 11  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
M  END
>  <ID>
245

>  <ID_CPDBAS_original>
467

>  <Chemical name>
2-(Difluoromethyl)-dl-ornithine

>  <CAS_RN>
70052-12-9

>  <TD50_Rat>
NP

$$$$
7586
 OpenBabel09110715422D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.8660   -1.5000    0.0000 O   0  0  0  0  0
    5.5981    1.5000    0.0000 O   0  0  0  0  0
    6.9641    3.8660    0.0000 O   0  0  0  0  0
    2.5000   -3.8660    0.0000 O   0  0  0  0  0
    6.4641    2.0000    0.0000 C   0  0  0  0  0
    3.8660   -2.5000    0.0000 C   0  0  0  0  0
    6.4641    3.0000    0.0000 C   0  0  0  0  0
    3.0000   -3.0000    0.0000 C   0  0  0  0  0
    5.9641    3.8660    0.0000 C   0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0
    5.5981    0.5000    0.0000 C   0  0  0  0  0
    4.7321   -1.0000    0.0000 C   0  0  0  0  0
    4.7321   -0.0000    0.0000 C   0  0  0  0  0
    6.4641   -0.0000    0.0000 C   0  0  0  0  0
    5.5981   -1.5000    0.0000 C   0  0  0  0  0
    6.4641   -1.0000    0.0000 C   0  0  0  0  0
    6.6762    1.4174    0.0000 H   0  0  0  0  0
    7.0747    2.1077    0.0000 H   0  0  0  0  0
    4.0781   -3.0826    0.0000 H   0  0  0  0  0
    4.4766   -2.3923    0.0000 H   0  0  0  0  0
    7.0630    2.8395    0.0000 H   0  0  0  0  0
    3.4384   -3.4384    0.0000 H   0  0  0  0  0
    5.8564    4.4766    0.0000 H   0  0  0  0  0
    5.3815    3.6540    0.0000 H   0  0  0  0  0
    1.8923   -2.3894    0.0000 H   0  0  0  0  0
    1.4174   -3.2121    0.0000 H   0  0  0  0  0
    4.1951    0.3100    0.0000 H   0  0  0  0  0
    7.0010    0.3100    0.0000 H   0  0  0  0  0
    5.5981   -2.1200    0.0000 H   0  0  0  0  0
    7.0010   -1.3100    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 12  1  0  0  0
  2  5  1  0  0  0
  2 11  1  0  0  0
  3  7  1  0  0  0
  3  9  1  0  0  0
  4  8  1  0  0  0
  4 10  1  0  0  0
  5  7  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  8  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7  9  1  0  0  0
  7 21  1  0  0  0
  8 10  1  0  0  0
  8 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 13  2  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 15  2  0  0  0
 13 27  1  0  0  0
 14 16  2  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 16 30  1  0  0  0
M  END
>  <ID>
246

>  <ID_CPDBAS_original>
470

>  <Chemical name>
Diglycidyl resorcinol ether, technical grade

>  <CAS_RN>
101-90-6

>  <TD50_Rat>
3.78

$$$$
99681
 OpenBabel09110715422D

 31 32  0  0  0  0  0  0  0  0999 V2000
    6.3031   -2.9412    0.0000 O   0  0  0  0  0
    2.4607   -0.9766    0.0000 O   0  0  0  0  0
    3.1330   -3.0457    0.0000 O   0  0  0  0  0
    5.0298   -1.2857    0.0000 O   0  0  0  0  0
    2.4888    0.3021    0.0000 O   0  0  0  0  0
    4.2208    3.3021    0.0000 N   0  0  0  0  0
    4.2208    0.3021    0.0000 N   0  0  0  0  0
    3.3548    1.8021    0.0000 N   0  0  0  0  0
    5.0868    1.8021    0.0000 N   0  0  0  0  0
    5.3086   -3.0457    0.0000 C   0  0  0  0  0
    4.2208   -0.6979    0.0000 C   0  0  0  0  0
    4.7208   -2.2367    0.0000 C   0  0  0  0  0
    3.4118   -1.2857    0.0000 C   0  0  0  0  0
    3.7208   -2.2367    0.0000 C   0  0  0  0  0
    5.0868    0.8021    0.0000 C   0  0  0  0  0
    3.3548    0.8021    0.0000 C   0  0  0  0  0
    4.2208    2.3021    0.0000 C   0  0  0  0  0
    6.6676   -3.4428    0.0000 H   0  0  0  0  0
    2.0000   -1.3915    0.0000 H   0  0  0  0  0
    3.3852   -3.6121    0.0000 H   0  0  0  0  0
    4.7578    3.6121    0.0000 H   0  0  0  0  0
    3.6839    3.6121    0.0000 H   0  0  0  0  0
    2.8179    2.1121    0.0000 H   0  0  0  0  0
    4.7514   -3.3175    0.0000 H   0  0  0  0  0
    5.4795   -3.6417    0.0000 H   0  0  0  0  0
    3.6684   -0.4164    0.0000 H   0  0  0  0  0
    5.3332   -2.1397    0.0000 H   0  0  0  0  0
    2.9734   -1.7241    0.0000 H   0  0  0  0  0
    3.1085   -2.1397    0.0000 H   0  0  0  0  0
    5.6974    0.9098    0.0000 H   0  0  0  0  0
    5.2989    0.2195    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  1 18  1  0  0  0
 13  2  1  1  0  0
  2 19  1  0  0  0
 14  3  1  1  0  0
  3 20  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5 16  2  0  0  0
  6 17  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
 11  7  1  6  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  8 23  1  0  0  0
  9 15  1  0  0  0
  9 17  2  0  0  0
 12 10  1  6  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 11 13  1  0  0  0
 11 26  1  0  0  0
 12 14  1  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 29  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
M  END
>  <ID>
247

>  <ID_CPDBAS_original>
471

>  <Chemical name>
5,6-Dihydro-5-azacytidine

>  <CAS_RN>
62488-57-7

>  <TD50_Rat>
NP

$$$$
63763
 OpenBabel09110715422D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.3794   -1.0320    0.0000 S   0  0  0  0  0
    3.5823   -2.9625    0.0000 O   0  0  0  0  0
    6.2160    2.9625    0.0000 O   0  0  0  0  0
    2.0000   -2.2580    0.0000 O   0  5  0  0  0
    2.9945   -2.1535    0.0000 N   0  3  0  0  0
    5.3500    1.4625    0.0000 N   0  0  0  0  0
    6.2160   -0.0375    0.0000 N   0  0  0  0  0
    5.3500    0.4625    0.0000 C   0  0  0  0  0
    6.2160    1.9625    0.0000 C   0  0  0  0  0
    3.4013   -1.2399    0.0000 C   0  0  0  0  0
    4.4839   -0.0375    0.0000 C   0  0  0  0  0
    7.0820    0.4625    0.0000 C   0  0  0  0  0
    7.0820    1.4625    0.0000 C   0  0  0  0  0
    2.9013   -0.3739    0.0000 C   0  0  0  0  0
    3.5704    0.3692    0.0000 C   0  0  0  0  0
    7.9760   -0.0722    0.0000 C   0  0  0  0  0
    7.9760    1.9972    0.0000 C   0  0  0  0  0
    8.8820    0.4417    0.0000 C   0  0  0  0  0
    8.8820    1.4833    0.0000 C   0  0  0  0  0
    4.8130    1.7725    0.0000 H   0  0  0  0  0
    6.2160   -0.6575    0.0000 H   0  0  0  0  0
    5.3500   -0.1575    0.0000 H   0  0  0  0  0
    2.2847   -0.3091    0.0000 H   0  0  0  0  0
    3.4415    0.9757    0.0000 H   0  0  0  0  0
    7.9688   -0.6921    0.0000 H   0  0  0  0  0
    7.9688    2.6171    0.0000 H   0  0  0  0  0
    9.4178    0.1296    0.0000 H   0  0  0  0  0
    9.4178    1.7954    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  1 11  1  0  0  0
  2  5  2  0  0  0
  3  9  2  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 21  1  0  0  0
  8 11  1  0  0  0
  8 22  1  0  0  0
  9 13  1  0  0  0
 10 14  2  0  0  0
 11 15  2  0  0  0
 12 13  1  0  0  0
 12 16  2  0  0  0
 13 17  2  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 15 24  1  0  0  0
 16 18  1  0  0  0
 16 25  1  0  0  0
 17 19  1  0  0  0
 17 26  1  0  0  0
 18 19  2  0  0  0
 18 27  1  0  0  0
 19 28  1  0  0  0
M  END
>  <ID>
248

>  <ID_CPDBAS_original>
472

>  <Chemical name>
1,2-Dihydro-2-(5-nitro-2-thienyl) quinazolin-4(3H)-one

>  <CAS_RN>
33389-33-2

>  <TD50_Rat>
1.53

$$$$
76762
 OpenBabel09110715422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 O   0  0  0  0  0
    2.0000   -1.7500    0.0000 O   0  0  0  0  0
    2.8660   -0.2500    0.0000 N   0  0  0  0  0
    2.8660   -1.2500    0.0000 N   0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0
    1.7879    1.8326    0.0000 H   0  0  0  0  0
    1.3894    1.1423    0.0000 H   0  0  0  0  0
    3.9441   -0.3326    0.0000 H   0  0  0  0  0
    4.3426    0.3577    0.0000 H   0  0  0  0  0
    2.8660    2.3700    0.0000 H   0  0  0  0  0
    4.2690    1.5600    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6  8  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8 14  1  0  0  0
M  END
>  <ID>
249

>  <ID_CPDBAS_original>
473

>  <Chemical name>
3,6-Dihydro-2-nitroso-2H-1,2-oxazine

>  <CAS_RN>
3276-41-3

>  <TD50_Rat>
90.6

$$$$
660
 OpenBabel09110715422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.7321   -1.0000    0.0000 O   0  0  0  0  0
    2.0000   -1.0000    0.0000 O   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    5.4920   -1.0347    0.0000 C   0  0  0  0  0
    5.4920    1.0347    0.0000 C   0  0  0  0  0
    6.3981   -0.5208    0.0000 C   0  0  0  0  0
    6.3981    0.5208    0.0000 C   0  0  0  0  0
    2.6540    1.0826    0.0000 H   0  0  0  0  0
    2.2554    0.3923    0.0000 H   0  0  0  0  0
    4.1306    1.4749    0.0000 H   0  0  0  0  0
    3.3335    1.4749    0.0000 H   0  0  0  0  0
    5.4848   -1.6546    0.0000 H   0  0  0  0  0
    5.4848    1.6546    0.0000 H   0  0  0  0  0
    6.9338   -0.8329    0.0000 H   0  0  0  0  0
    6.9338    0.8329    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  6  1  0  0  0
  2  5  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  7  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  7  9  2  0  0  0
  8 10  1  0  0  0
  8 16  1  0  0  0
  9 11  1  0  0  0
  9 17  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 19  1  0  0  0
M  END
>  <ID>
250

>  <ID_CPDBAS_original>
474

>  <Chemical name>
3,4-Dihydrocoumarin

>  <CAS_RN>
119-84-6

>  <TD50_Rat>
2970

$$$$
7197
 OpenBabel09110715422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2763    0.8047    0.0000 O   0  0  0  0  0
    7.2763   -0.8047    0.0000 O   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0
    7.8600    0.0000    0.0000 C   0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    3.2646    0.0251    0.0000 H   0  0  0  0  0
    2.4675    0.0251    0.0000 H   0  0  0  0  0
    3.3335    1.4749    0.0000 H   0  0  0  0  0
    4.1306    1.4749    0.0000 H   0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0
    8.3208   -0.4147    0.0000 H   0  0  0  0  0
    8.3208    0.4147    0.0000 H   0  0  0  0  0
    5.4641    1.6200    0.0000 H   0  0  0  0  0
    5.4641   -1.6200    0.0000 H   0  0  0  0  0
    4.0611   -0.8100    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  2  6  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  9  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 22  1  0  0  0
 11 12  2  0  0  0
 11 23  1  0  0  0
 12 24  1  0  0  0
M  END
>  <ID>
251

>  <ID_CPDBAS_original>
475

>  <Chemical name>
Dihydrosafrole

>  <CAS_RN>
94-58-6

>  <TD50_Rat>
143

$$$$
3081
 OpenBabel09110715422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.2601    0.5794    0.0000 O   0  0  0  0  0
    2.0000   -0.6807    0.0000 O   0  0  0  0  0
    5.5201   -0.6807    0.0000 O   0  0  0  0  0
    3.7601   -0.9594    0.0000 N   0  0  0  0  0
    5.2111    0.8884    0.0000 C   0  0  0  0  0
    4.2601    1.5794    0.0000 C   0  0  0  0  0
    4.2601    0.5794    0.0000 C   0  0  0  0  0
    2.9511   -0.3716    0.0000 C   0  0  0  0  0
    4.5691   -0.3716    0.0000 C   0  0  0  0  0
    3.7601   -1.5794    0.0000 H   0  0  0  0  0
    5.4027    0.2988    0.0000 H   0  0  0  0  0
    5.8008    1.0800    0.0000 H   0  0  0  0  0
    5.0195    1.4781    0.0000 H   0  0  0  0  0
    4.8801    1.5794    0.0000 H   0  0  0  0  0
    4.2601    2.1994    0.0000 H   0  0  0  0  0
    3.6401    1.5794    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  2  8  2  0  0  0
  3  9  2  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5  7  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7  9  1  0  0  0
M  END
>  <ID>
252

>  <ID_CPDBAS_original>
478

>  <Chemical name>
Dimethadione

>  <CAS_RN>
695-53-4

>  <TD50_Rat>
NP

$$$$
3082
 OpenBabel09110715422D

 24 23  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.0670    0.0000 S   0  0  0  0  0
    4.2321   -1.2990    0.0000 S   0  0  0  0  0
    3.7321   -0.4330    0.0000 P   0  0  0  0  0
    3.2321    0.4330    0.0000 O   0  0  0  0  0
    2.8660   -0.9330    0.0000 O   0  0  0  0  0
    6.3301    1.0670    0.0000 O   0  0  0  0  0
    7.1962   -0.4330    0.0000 N   0  0  0  0  0
    5.4641   -0.4330    0.0000 C   0  0  0  0  0
    3.7321    1.2990    0.0000 C   0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0
    8.0622    0.0670    0.0000 C   0  0  0  0  0
    6.3301    0.0670    0.0000 C   0  0  0  0  0
    7.1962   -1.0530    0.0000 H   0  0  0  0  0
    5.0656   -0.9080    0.0000 H   0  0  0  0  0
    5.8626   -0.9080    0.0000 H   0  0  0  0  0
    3.1951    1.6090    0.0000 H   0  0  0  0  0
    4.0421    1.8360    0.0000 H   0  0  0  0  0
    4.2690    0.9890    0.0000 H   0  0  0  0  0
    1.6900   -0.9699    0.0000 H   0  0  0  0  0
    1.4631   -0.1230    0.0000 H   0  0  0  0  0
    2.3100    0.1039    0.0000 H   0  0  0  0  0
    7.7522    0.6039    0.0000 H   0  0  0  0  0
    8.5991    0.3770    0.0000 H   0  0  0  0  0
    8.3722   -0.4699    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  4  9  1  0  0  0
  5 10  1  0  0  0
  6 12  2  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  7 13  1  0  0  0
  8 12  1  0  0  0
  8 14  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
M  END
>  <ID>
253

>  <ID_CPDBAS_original>
479

>  <Chemical name>
Dimethoate

>  <CAS_RN>
60-51-5

>  <TD50_Rat>
NP

$$$$
13232
 OpenBabel09110715422D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.7321   -1.5000    0.0000 O   0  0  0  0  0
    5.4641   -1.5000    0.0000 O   0  0  0  0  0
    6.3301    0.0000    0.0000 O   0  0  0  0  0
    2.8660   -0.0000    0.0000 O   0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    7.7331   -1.8100    0.0000 H   0  0  0  0  0
    6.8862   -2.0369    0.0000 H   0  0  0  0  0
    7.5062   -0.9631    0.0000 H   0  0  0  0  0
    6.0841    1.5000    0.0000 H   0  0  0  0  0
    5.4641    2.1200    0.0000 H   0  0  0  0  0
    4.8441    1.5000    0.0000 H   0  0  0  0  0
    1.6900   -0.9631    0.0000 H   0  0  0  0  0
    1.4631   -1.8100    0.0000 H   0  0  0  0  0
    2.3100   -2.0369    0.0000 H   0  0  0  0  0
    6.8671   -0.6900    0.0000 H   0  0  0  0  0
    4.0611   -0.6900    0.0000 H   0  0  0  0  0
    6.0010    0.8100    0.0000 H   0  0  0  0  0
    3.9875   -0.1077    0.0000 H   0  0  0  0  0
    4.3860    0.5826    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  1 12  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  3  8  1  0  0  0
  3 10  1  0  0  0
  4 12  2  0  0  0
  5  8  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6 10  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7 12  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8 22  1  0  0  0
  9 11  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
M  END
>  <ID>
254

>  <ID_CPDBAS_original>
480

>  <Chemical name>
Dimethoxane

>  <CAS_RN>
828-00-2

>  <TD50_Rat>
716

$$$$
5284384
 OpenBabel09110715422D

 36 37  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.4400    0.0000 O   0  0  0  0  0
    6.3301   -1.5600    0.0000 O   0  0  0  0  0
    8.9282   -0.0600    0.0000 N   0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0
    6.3301   -2.5600    0.0000 C   0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0
    5.4641    1.9400    0.0000 C   0  0  0  0  0
    3.7321   -0.0600    0.0000 C   0  0  0  0  0
    5.4641   -1.0600    0.0000 C   0  0  0  0  0
    8.0622    0.4400    0.0000 C   0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0
    3.7321   -1.0600    0.0000 C   0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0
    8.0622    1.4400    0.0000 C   0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0
    7.1962    1.9400    0.0000 C   0  0  0  0  0
    6.3301    0.4400    0.0000 C   0  0  0  0  0
    8.9282   -0.6800    0.0000 H   0  0  0  0  0
    9.4651    0.2500    0.0000 H   0  0  0  0  0
    1.6900    0.4769    0.0000 H   0  0  0  0  0
    1.4631   -0.3700    0.0000 H   0  0  0  0  0
    2.3100   -0.5969    0.0000 H   0  0  0  0  0
    6.9501   -2.5600    0.0000 H   0  0  0  0  0
    6.3301   -3.1800    0.0000 H   0  0  0  0  0
    5.7101   -2.5600    0.0000 H   0  0  0  0  0
    4.0611    1.7500    0.0000 H   0  0  0  0  0
    5.4641    2.5600    0.0000 H   0  0  0  0  0
    6.0010    0.2500    0.0000 H   0  0  0  0  0
    3.1951   -1.3700    0.0000 H   0  0  0  0  0
    4.5981   -2.1800    0.0000 H   0  0  0  0  0
    7.1962   -0.6800    0.0000 H   0  0  0  0  0
    8.5991    1.7500    0.0000 H   0  0  0  0  0
    5.7932    0.1300    0.0000 H   0  0  0  0  0
    7.1962    2.5600    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  8  1  0  0  0
  2  5  1  0  0  0
  2  9  1  0  0  0
  3 10  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  6 28  1  0  0  0
  7 12  1  0  0  0
  7 29  1  0  0  0
  8 11  2  0  0  0
  8 14  1  0  0  0
  9 13  2  0  0  0
  9 15  1  0  0  0
 10 16  2  0  0  0
 10 17  1  0  0  0
 11 13  1  0  0  0
 12 18  2  0  0  0
 12 19  1  0  0  0
 13 30  1  0  0  0
 14 15  2  0  0  0
 14 31  1  0  0  0
 15 32  1  0  0  0
 16 18  1  0  0  0
 16 34  1  0  0  0
 17 19  2  0  0  0
 17 33  1  0  0  0
 18 36  1  0  0  0
 19 35  1  0  0  0
M  END
>  <ID>
255

>  <ID_CPDBAS_original>
482

>  <Chemical name>
2,5-Dimethoxy-4'-aminostilbene

>  <CAS_RN>
5803-51-0

>  <TD50_Rat>
0.721

$$$$
7069
 OpenBabel09110715422D

 34 35  0  0  0  0  0  0  0  0999 V2000
    6.3301    2.5000    0.0000 O   0  0  0  0  0
    2.8660   -2.5000    0.0000 O   0  0  0  0  0
    2.8660    4.5000    0.0000 O   0  0  0  0  0
    6.3301   -4.5000    0.0000 O   0  0  0  0  0
    4.5981    3.5000    0.0000 N   0  0  0  0  0
    4.5981   -3.5000    0.0000 N   0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    3.7321    2.0000    0.0000 C   0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0
    3.7321    4.0000    0.0000 C   0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0
    7.5062    2.5369    0.0000 H   0  0  0  0  0
    7.7331    1.6900    0.0000 H   0  0  0  0  0
    6.8862    1.4631    0.0000 H   0  0  0  0  0
    1.6900   -2.5369    0.0000 H   0  0  0  0  0
    1.4631   -1.6900    0.0000 H   0  0  0  0  0
    2.3100   -1.4631    0.0000 H   0  0  0  0  0
    3.1951   -0.6900    0.0000 H   0  0  0  0  0
    6.0010    0.6900    0.0000 H   0  0  0  0  0
    6.0010   -2.3100    0.0000 H   0  0  0  0  0
    3.1951    2.3100    0.0000 H   0  0  0  0  0
    6.0010   -0.6900    0.0000 H   0  0  0  0  0
    3.1951    0.6900    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  7  1  0  0  0
  2 10  1  0  0  0
  3 21  2  0  0  0
  4 22  2  0  0  0
  5 12  1  0  0  0
  5 21  2  0  0  0
  6 11  1  0  0  0
  6 22  2  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 12  2  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 18  1  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 16  2  0  0  0
 13 20  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 30  1  0  0  0
 16 29  1  0  0  0
 17 19  2  0  0  0
 17 32  1  0  0  0
 18 20  2  0  0  0
 18 31  1  0  0  0
 19 34  1  0  0  0
 20 33  1  0  0  0
M  END
>  <ID>
256

>  <ID_CPDBAS_original>
484

>  <Chemical name>
3,3'-Dimethoxybenzidine-4,4'-diisocyanate

>  <CAS_RN>
91-93-0

>  <TD50_Rat>
1630

$$$$
164788
 OpenBabel09110715422D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.5080    1.7658    0.0000 O   0  0  0  0  0
    7.0479    1.7794    0.0000 O   0  0  0  0  0
    5.2619   -1.2657    0.0000 O   0  0  0  0  0
    4.3959   -2.7657    0.0000 O   0  0  0  0  0
    3.4965    2.7657    0.0000 C   0  0  0  0  0
    7.9119    1.2761    0.0000 C   0  0  0  0  0
    2.0000   -0.7657    0.0000 C   0  0  0  0  0
    2.5836   -1.5704    0.0000 C   0  0  0  0  0
    2.5836    0.0390    0.0000 C   0  0  0  0  0
    4.3959   -1.7657    0.0000 C   0  0  0  0  0
    4.3798    1.2758    0.0000 C   0  0  0  0  0
    6.1799    1.2827    0.0000 C   0  0  0  0  0
    5.2619   -0.2657    0.0000 C   0  0  0  0  0
    3.5298   -1.2657    0.0000 C   0  0  0  0  0
    3.5298   -0.2657    0.0000 C   0  0  0  0  0
    4.3959    0.2343    0.0000 C   0  0  0  0  0
    5.2778    1.8036    0.0000 C   0  0  0  0  0
    6.1719    0.2411    0.0000 C   0  0  0  0  0
    2.8765    2.7585    0.0000 H   0  0  0  0  0
    3.4893    3.3857    0.0000 H   0  0  0  0  0
    4.1164    2.7729    0.0000 H   0  0  0  0  0
    8.2240    1.8118    0.0000 H   0  0  0  0  0
    8.4477    0.9640    0.0000 H   0  0  0  0  0
    7.5999    0.7403    0.0000 H   0  0  0  0  0
    1.5391   -0.3510    0.0000 H   0  0  0  0  0
    1.5391   -1.1804    0.0000 H   0  0  0  0  0
    2.0462   -1.8797    0.0000 H   0  0  0  0  0
    2.8346   -2.1373    0.0000 H   0  0  0  0  0
    2.8346    0.6059    0.0000 H   0  0  0  0  0
    2.0462    0.3483    0.0000 H   0  0  0  0  0
    5.2754    2.4236    0.0000 H   0  0  0  0  0
    6.7052   -0.0750    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1 11  1  0  0  0
  2  6  1  0  0  0
  2 12  1  0  0  0
  3 10  1  0  0  0
  3 13  1  0  0  0
  4 10  2  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8 14  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 15  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 14  1  0  0  0
 11 16  1  0  0  0
 11 17  2  0  0  0
 12 17  1  0  0  0
 12 18  2  0  0  0
 13 16  2  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 17 31  1  0  0  0
 18 32  1  0  0  0
M  END
>  <ID>
257

>  <ID_CPDBAS_original>
486

>  <Chemical name>
5,7-Dimethoxycyclopentene[c]coumarin

>  <CAS_RN>
1146-71-0

>  <TD50_Rat>
NP

$$$$
4180030
 OpenBabel09110715422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.5080    1.7658    0.0000 O   0  0  0  0  0
    7.0479    1.7794    0.0000 O   0  0  0  0  0
    5.2619   -1.2657    0.0000 O   0  0  0  0  0
    2.2729    0.9896    0.0000 O   0  0  0  0  0
    4.3959   -2.7657    0.0000 O   0  0  0  0  0
    3.4965    2.7657    0.0000 C   0  0  0  0  0
    7.9119    1.2761    0.0000 C   0  0  0  0  0
    2.0000   -0.7657    0.0000 C   0  0  0  0  0
    2.5836   -1.5704    0.0000 C   0  0  0  0  0
    2.5836    0.0390    0.0000 C   0  0  0  0  0
    4.3959   -1.7657    0.0000 C   0  0  0  0  0
    4.3798    1.2758    0.0000 C   0  0  0  0  0
    6.1799    1.2827    0.0000 C   0  0  0  0  0
    5.2619   -0.2657    0.0000 C   0  0  0  0  0
    3.5298   -1.2657    0.0000 C   0  0  0  0  0
    3.5298   -0.2657    0.0000 C   0  0  0  0  0
    4.3959    0.2343    0.0000 C   0  0  0  0  0
    5.2778    1.8036    0.0000 C   0  0  0  0  0
    6.1719    0.2411    0.0000 C   0  0  0  0  0
    2.8765    2.7585    0.0000 H   0  0  0  0  0
    3.4893    3.3857    0.0000 H   0  0  0  0  0
    4.1164    2.7729    0.0000 H   0  0  0  0  0
    8.2240    1.8118    0.0000 H   0  0  0  0  0
    8.4477    0.9640    0.0000 H   0  0  0  0  0
    7.5999    0.7403    0.0000 H   0  0  0  0  0
    1.5391   -0.3510    0.0000 H   0  0  0  0  0
    1.5391   -1.1804    0.0000 H   0  0  0  0  0
    2.0462   -1.8797    0.0000 H   0  0  0  0  0
    2.8346   -2.1373    0.0000 H   0  0  0  0  0
    5.2754    2.4236    0.0000 H   0  0  0  0  0
    6.7052   -0.0750    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 12  1  0  0  0
  2  7  1  0  0  0
  2 13  1  0  0  0
  3 11  1  0  0  0
  3 14  1  0  0  0
  4 10  2  0  0  0
  5 11  2  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 15  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 16  1  0  0  0
 11 15  1  0  0  0
 12 17  1  0  0  0
 12 18  2  0  0  0
 13 18  1  0  0  0
 13 19  2  0  0  0
 14 17  2  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 18 30  1  0  0  0
 19 31  1  0  0  0
M  END
>  <ID>
258

>  <ID_CPDBAS_original>
487

>  <Chemical name>
5,7-Dimethoxycyclopentenone[2,3-c]coumarin

>  <CAS_RN>
1150-37-4

>  <TD50_Rat>
NP

$$$$
135957
 OpenBabel09110715422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.5080    1.7658    0.0000 O   0  0  0  0  0
    7.0479    1.7794    0.0000 O   0  0  0  0  0
    5.2619   -1.2657    0.0000 O   0  0  0  0  0
    2.2729   -2.5209    0.0000 O   0  0  0  0  0
    4.3959   -2.7657    0.0000 O   0  0  0  0  0
    3.4965    2.7657    0.0000 C   0  0  0  0  0
    7.9119    1.2761    0.0000 C   0  0  0  0  0
    2.0000   -0.7657    0.0000 C   0  0  0  0  0
    2.5836    0.0390    0.0000 C   0  0  0  0  0
    2.5836   -1.5704    0.0000 C   0  0  0  0  0
    4.3959   -1.7657    0.0000 C   0  0  0  0  0
    4.3798    1.2758    0.0000 C   0  0  0  0  0
    6.1799    1.2827    0.0000 C   0  0  0  0  0
    5.2619   -0.2657    0.0000 C   0  0  0  0  0
    3.5298   -0.2657    0.0000 C   0  0  0  0  0
    3.5298   -1.2657    0.0000 C   0  0  0  0  0
    4.3959    0.2343    0.0000 C   0  0  0  0  0
    5.2778    1.8036    0.0000 C   0  0  0  0  0
    6.1719    0.2411    0.0000 C   0  0  0  0  0
    2.8765    2.7585    0.0000 H   0  0  0  0  0
    3.4893    3.3857    0.0000 H   0  0  0  0  0
    4.1164    2.7729    0.0000 H   0  0  0  0  0
    8.2240    1.8118    0.0000 H   0  0  0  0  0
    8.4477    0.9640    0.0000 H   0  0  0  0  0
    7.5999    0.7403    0.0000 H   0  0  0  0  0
    1.5391   -0.3510    0.0000 H   0  0  0  0  0
    1.5391   -1.1804    0.0000 H   0  0  0  0  0
    2.8346    0.6059    0.0000 H   0  0  0  0  0
    2.0462    0.3483    0.0000 H   0  0  0  0  0
    5.2754    2.4236    0.0000 H   0  0  0  0  0
    6.7052   -0.0750    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 12  1  0  0  0
  2  7  1  0  0  0
  2 13  1  0  0  0
  3 11  1  0  0  0
  3 14  1  0  0  0
  4 10  2  0  0  0
  5 11  2  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 15  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 16  1  0  0  0
 11 16  1  0  0  0
 12 17  1  0  0  0
 12 18  2  0  0  0
 13 18  1  0  0  0
 13 19  2  0  0  0
 14 17  2  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 18 30  1  0  0  0
 19 31  1  0  0  0
M  END
>  <ID>
259

>  <ID_CPDBAS_original>
488

>  <Chemical name>
5,7-Dimethoxycyclopentenone[3,2-c] coumarin

>  <CAS_RN>
1150-42-1

>  <TD50_Rat>
NP

$$$$
5284386
 OpenBabel09110715422D

 44 48  0  0  0  0  0  0  0  0999 V2000
    5.3287    2.2905    0.0000 O   0  0  0  0  0
    7.1320    3.3503    0.0000 O   0  0  0  0  0
    7.0672   -2.8536    0.0000 O   0  0  0  0  0
    8.9273    0.2128    0.0000 O   0  0  0  0  0
    2.0000   -1.5466    0.0000 O   0  0  0  0  0
    3.5229   -2.6583    0.0000 O   0  0  0  0  0
    5.3191    0.1879    0.0000 O   0  0  0  0  0
    7.9714   -1.3567    0.0000 O   0  0  0  0  0
    5.3171    3.2904    0.0000 C   0  0  0  0  0
    7.9961    3.8536    0.0000 C   0  0  0  0  0
    7.0672   -3.8536    0.0000 C   0  0  0  0  0
    2.9393   -1.8536    0.0000 C   0  0  0  0  0
    3.5229   -1.0489    0.0000 C   0  0  0  0  0
    2.0000   -0.5584    0.0000 C   0  0  0  0  0
    2.9393   -0.2514    0.0000 C   0  0  0  0  0
    6.2004    1.8005    0.0000 C   0  0  0  0  0
    7.1358    2.3503    0.0000 C   0  0  0  0  0
    8.0671    0.7228    0.0000 C   0  0  0  0  0
    6.2012   -2.3536    0.0000 C   0  0  0  0  0
    4.4691   -2.3536    0.0000 C   0  0  0  0  0
    6.2171    0.7157    0.0000 C   0  0  0  0  0
    5.3352   -0.8536    0.0000 C   0  0  0  0  0
    7.1112   -0.8467    0.0000 C   0  0  0  0  0
    4.4691   -1.3536    0.0000 C   0  0  0  0  0
    7.1192    0.1949    0.0000 C   0  0  0  0  0
    6.2012   -1.3536    0.0000 C   0  0  0  0  0
    8.0755    1.8078    0.0000 C   0  0  0  0  0
    5.3352   -2.8536    0.0000 C   0  0  0  0  0
    9.4678    0.5166    0.0000 H   0  0  0  0  0
    5.9370    3.2976    0.0000 H   0  0  0  0  0
    5.3099    3.9104    0.0000 H   0  0  0  0  0
    4.6971    3.2833    0.0000 H   0  0  0  0  0
    8.5318    4.1657    0.0000 H   0  0  0  0  0
    7.6840    4.3893    0.0000 H   0  0  0  0  0
    8.3081    3.3179    0.0000 H   0  0  0  0  0
    6.4472   -3.8536    0.0000 H   0  0  0  0  0
    7.0672   -4.4736    0.0000 H   0  0  0  0  0
    7.6872   -3.8536    0.0000 H   0  0  0  0  0
    2.5742   -2.3547    0.0000 H   0  0  0  0  0
    3.8858   -0.5462    0.0000 H   0  0  0  0  0
    1.4981   -0.1944    0.0000 H   0  0  0  0  0
    3.1294    0.3387    0.0000 H   0  0  0  0  0
    8.6136    2.1157    0.0000 H   0  0  0  0  0
    5.3352   -3.4736    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  1 16  1  0  0  0
  2 10  1  0  0  0
  2 17  1  0  0  0
  3 11  1  0  0  0
  3 19  1  0  0  0
  4 18  1  0  0  0
  4 29  1  0  0  0
  5 12  1  0  0  0
  5 14  1  0  0  0
  6 12  1  0  0  0
  6 20  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8 23  2  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 15  1  0  0  0
 13 24  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 27  1  0  0  0
 18 25  1  0  0  0
 18 27  2  0  0  0
 19 26  2  0  0  0
 19 28  1  0  0  0
 20 24  1  0  0  0
 20 28  2  0  0  0
 21 25  2  0  0  0
 22 24  2  0  0  0
 22 26  1  0  0  0
 23 25  1  0  0  0
 23 26  1  0  0  0
 27 43  1  0  0  0
 28 44  1  0  0  0
M  END
>  <ID>
260

>  <ID_CPDBAS_original>
489

>  <Chemical name>
5,6-Dimethoxysterigmatocystin

>  <CAS_RN>
65176-75-2

>  <TD50_Rat>
0.364

$$$$
25815
 OpenBabel09110715422D

 27 26  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.0670    0.0000 S   0  0  0  0  0
    4.2321   -1.2990    0.0000 S   0  0  0  0  0
    3.7321   -0.4330    0.0000 P   0  0  0  0  0
    2.8660   -0.9330    0.0000 O   0  0  0  0  0
    3.2321    0.4330    0.0000 O   0  0  0  0  0
    8.0622    1.0670    0.0000 O   0  0  0  0  0
    7.1962   -0.4330    0.0000 N   0  0  0  0  0
    5.4641   -0.4330    0.0000 C   0  0  0  0  0
    6.3301    0.0670    0.0000 C   0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0
    3.7321    1.2990    0.0000 C   0  0  0  0  0
    8.9282   -0.4330    0.0000 C   0  0  0  0  0
    8.0622    0.0670    0.0000 C   0  0  0  0  0
    7.1962   -1.0530    0.0000 H   0  0  0  0  0
    5.8626   -0.9080    0.0000 H   0  0  0  0  0
    5.0656   -0.9080    0.0000 H   0  0  0  0  0
    6.7287    0.5419    0.0000 H   0  0  0  0  0
    5.9316    0.5419    0.0000 H   0  0  0  0  0
    2.3100    0.1039    0.0000 H   0  0  0  0  0
    1.4631   -0.1230    0.0000 H   0  0  0  0  0
    1.6900   -0.9699    0.0000 H   0  0  0  0  0
    4.2690    0.9890    0.0000 H   0  0  0  0  0
    4.0421    1.8360    0.0000 H   0  0  0  0  0
    3.1951    1.6090    0.0000 H   0  0  0  0  0
    8.6182   -0.9699    0.0000 H   0  0  0  0  0
    9.4651   -0.7430    0.0000 H   0  0  0  0  0
    9.2382    0.1039    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  4 10  1  0  0  0
  5 11  1  0  0  0
  6 13  2  0  0  0
  7  9  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
M  END
>  <ID>
261

>  <ID_CPDBAS_original>
490

>  <Chemical name>
O,O-Dimethyl S-2(acetylamino)ethyl dithiophosphate, technical grade

>  <CAS_RN>
13265-60-6

>  <TD50_Rat>
NP

$$$$
6053
 OpenBabel09110715422D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.7321    3.5000    0.0000 N   0  0  0  0  0
    3.7321   -0.5000    0.0000 N   0  0  0  0  0
    2.8660   -1.0000    0.0000 N   0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0
    3.7321    2.5000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0
    3.7321   -2.5000    0.0000 C   0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0
    3.7321   -3.5000    0.0000 C   0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0
    2.5560    3.4631    0.0000 H   0  0  0  0  0
    2.3291    4.3100    0.0000 H   0  0  0  0  0
    3.1760    4.5369    0.0000 H   0  0  0  0  0
    4.2881    4.5369    0.0000 H   0  0  0  0  0
    5.1350    4.3100    0.0000 H   0  0  0  0  0
    4.9081    3.4631    0.0000 H   0  0  0  0  0
    5.1350    2.3100    0.0000 H   0  0  0  0  0
    2.3291    2.3100    0.0000 H   0  0  0  0  0
    5.1350    0.6900    0.0000 H   0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0
    4.2690   -2.1900    0.0000 H   0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0
    4.2690   -3.8100    0.0000 H   0  0  0  0  0
    1.4631   -3.8100    0.0000 H   0  0  0  0  0
    2.8660   -4.6200    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  1  6  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  8  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6  9  1  0  0  0
  6 10  2  0  0  0
  7 11  1  0  0  0
  7 12  2  0  0  0
  8 13  2  0  0  0
  8 14  1  0  0  0
  9 11  2  0  0  0
  9 24  1  0  0  0
 10 12  1  0  0  0
 10 25  1  0  0  0
 11 26  1  0  0  0
 12 27  1  0  0  0
 13 16  1  0  0  0
 13 28  1  0  0  0
 14 15  2  0  0  0
 14 29  1  0  0  0
 15 17  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 30  1  0  0  0
 17 32  1  0  0  0
M  END
>  <ID>
262

>  <ID_CPDBAS_original>
491

>  <Chemical name>
4-Dimethylaminoazobenzene

>  <CAS_RN>
60-11-7

>  <TD50_Rat>
3.31

$$$$
77459
 OpenBabel09110715422D

 28 28  0  0  0  0  0  0  0  0999 V2000
    8.0622    2.5000    0.0000 O   0  0  0  0  0
    2.0000   -1.0000    0.0000 O   0  0  0  0  0
    5.4641    1.0000    0.0000 O   0  0  0  0  0
    4.5981    0.5000    0.0000 O   0  0  0  0  0
    7.1962    1.0000    0.0000 N   0  0  0  0  0
    3.7321   -1.0000    0.0000 N   0  0  0  0  0
    7.1962    2.0000    0.0000 N   0  0  0  0  0
    2.8660   -0.5000    0.0000 N   0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0
    8.3722    1.0369    0.0000 H   0  0  0  0  0
    8.5991    0.1900    0.0000 H   0  0  0  0  0
    7.7522   -0.0369    0.0000 H   0  0  0  0  0
    4.3521   -2.0000    0.0000 H   0  0  0  0  0
    3.7321   -2.6200    0.0000 H   0  0  0  0  0
    3.1121   -2.0000    0.0000 H   0  0  0  0  0
    4.9272   -2.3100    0.0000 H   0  0  0  0  0
    7.7331   -0.6900    0.0000 H   0  0  0  0  0
    6.3301   -3.1200    0.0000 H   0  0  0  0  0
    7.7331   -2.3100    0.0000 H   0  0  0  0  0
  1  7  2  0  0  0
  2  8  2  0  0  0
  3 12  2  0  0  0
  4 11  2  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 12  1  0  0  0
  6  8  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 16  2  0  0  0
 15 17  1  0  0  0
 15 26  1  0  0  0
 16 18  1  0  0  0
 16 25  1  0  0  0
 17 18  2  0  0  0
 17 28  1  0  0  0
 18 27  1  0  0  0
M  END
>  <ID>
263

>  <ID_CPDBAS_original>
492

>  <Chemical name>
N,N'-Dimethyl-N,N'-dinitrosophthalamide

>  <CAS_RN>
3851-16-9

>  <TD50_Rat>
NP

$$$$
6327114
 OpenBabel09110715422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.2500    0.0000 P   0  3  0  0  0
    4.5981    0.7500    0.0000 O   0  0  0  0  0
    2.8660    0.7500    0.0000 O   0  0  0  0  0
    3.7321   -0.7500    0.0000 O   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    5.1541   -0.2869    0.0000 H   0  0  0  0  0
    6.0010   -0.0600    0.0000 H   0  0  0  0  0
    5.7741    0.7869    0.0000 H   0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0
    2.3100   -0.2869    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  4  2  0  0  0
  2  5  1  0  0  0
  3  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
M  END
>  <ID>
264

>  <ID_CPDBAS_original>
493

>  <Chemical name>
Dimethyl hydrogen phosphite

>  <CAS_RN>
868-85-9

>  <TD50_Rat>
139

$$$$
11698
 OpenBabel09110715422D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.5000   -0.7500    0.0000 P   0  0  0  0  0
    3.5000   -1.7500    0.0000 O   0  0  0  0  0
    2.5000   -0.7500    0.0000 O   0  0  0  0  0
    3.5000    2.2500    0.0000 O   0  0  0  0  0
    4.5000   -0.7500    0.0000 O   0  0  0  0  0
    3.5000    0.2500    0.0000 N   0  0  0  0  0
    2.6340   -2.2500    0.0000 C   0  0  0  0  0
    2.0000   -1.6160    0.0000 C   0  0  0  0  0
    2.6340    1.7500    0.0000 C   0  0  0  0  0
    4.3660    1.7500    0.0000 C   0  0  0  0  0
    2.6340    0.7500    0.0000 C   0  0  0  0  0
    4.3660    0.7500    0.0000 C   0  0  0  0  0
    2.5369   -1.9260    0.0000 H   0  0  0  0  0
    1.6900   -2.1530    0.0000 H   0  0  0  0  0
    1.4631   -1.3060    0.0000 H   0  0  0  0  0
    2.9440   -2.7869    0.0000 H   0  0  0  0  0
    2.0970   -2.5600    0.0000 H   0  0  0  0  0
    2.3240   -1.7131    0.0000 H   0  0  0  0  0
    2.4219    2.3326    0.0000 H   0  0  0  0  0
    2.0234    1.6423    0.0000 H   0  0  0  0  0
    4.9766    1.6423    0.0000 H   0  0  0  0  0
    4.5781    2.3326    0.0000 H   0  0  0  0  0
    4.9766    0.8577    0.0000 H   0  0  0  0  0
    4.5781    0.1674    0.0000 H   0  0  0  0  0
    2.4219    0.1674    0.0000 H   0  0  0  0  0
    2.0234    0.8577    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  5  2  0  0  0
  1  6  1  0  0  0
  2  7  1  0  0  0
  3  8  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  8 13  1  0  0  0
  8 14  1  0  0  0
  8 15  1  0  0  0
  9 11  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 12  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
M  END
>  <ID>
265

>  <ID_CPDBAS_original>
495

>  <Chemical name>
Dimethyl morpholinophosphoramidate

>  <CAS_RN>
597-25-1

>  <TD50_Rat>
614

$$$$
164530
 OpenBabel09110715422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.3794   -1.0320    0.0000 O   0  0  0  0  0
    3.5823   -2.9625    0.0000 O   0  0  0  0  0
    2.0000   -2.2580    0.0000 O   0  5  0  0  0
    2.9945   -2.1535    0.0000 N   0  3  0  0  0
    5.3500    1.4625    0.0000 N   0  0  0  0  0
    6.2160   -0.0375    0.0000 N   0  0  0  0  0
    7.9480   -0.0375    0.0000 C   0  0  0  0  0
    6.2160    2.9625    0.0000 C   0  0  0  0  0
    5.3500    0.4625    0.0000 C   0  0  0  0  0
    3.4013   -1.2399    0.0000 C   0  0  0  0  0
    7.0820    0.4625    0.0000 C   0  0  0  0  0
    6.2160    1.9625    0.0000 C   0  0  0  0  0
    4.4839   -0.0375    0.0000 C   0  0  0  0  0
    7.0820    1.4625    0.0000 C   0  0  0  0  0
    2.9013   -0.3739    0.0000 C   0  0  0  0  0
    3.5704    0.3692    0.0000 C   0  0  0  0  0
    7.6380   -0.5744    0.0000 H   0  0  0  0  0
    8.4850   -0.3475    0.0000 H   0  0  0  0  0
    8.2580    0.4994    0.0000 H   0  0  0  0  0
    6.8360    2.9625    0.0000 H   0  0  0  0  0
    6.2160    3.5825    0.0000 H   0  0  0  0  0
    5.5960    2.9625    0.0000 H   0  0  0  0  0
    7.6189    1.7725    0.0000 H   0  0  0  0  0
    2.2847   -0.3091    0.0000 H   0  0  0  0  0
    3.4415    0.9757    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  1 13  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  4 10  1  0  0  0
  5  9  1  0  0  0
  5 12  2  0  0  0
  6  9  2  0  0  0
  6 11  1  0  0  0
  7 11  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8 12  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 13  1  0  0  0
 10 15  2  0  0  0
 11 14  2  0  0  0
 12 14  1  0  0  0
 13 16  2  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 16 25  1  0  0  0
M  END
>  <ID>
266

>  <ID_CPDBAS_original>
496

>  <Chemical name>
4,6-Dimethyl-2-(5-nitro-2-furyl) pyrimidine

>  <CAS_RN>
59-35-8

>  <TD50_Rat>
1.39

$$$$
3090
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.7281   -0.9688    0.0000 O   0  0  0  0  0
    6.2633    0.6785    0.0000 O   0  5  0  0  0
    5.5201    0.0093    0.0000 N   0  3  0  0  0
    3.7601   -0.2694    0.0000 N   0  0  0  0  0
    3.2601    1.2694    0.0000 N   0  0  0  0  0
    3.7601   -1.2694    0.0000 C   0  0  0  0  0
    2.0000    0.0093    0.0000 C   0  0  0  0  0
    2.9511    0.3184    0.0000 C   0  0  0  0  0
    4.5691    0.3184    0.0000 C   0  0  0  0  0
    4.2601    1.2694    0.0000 C   0  0  0  0  0
    3.1401   -1.2694    0.0000 H   0  0  0  0  0
    3.7601   -1.8894    0.0000 H   0  0  0  0  0
    4.3801   -1.2694    0.0000 H   0  0  0  0  0
    1.8084    0.5990    0.0000 H   0  0  0  0  0
    1.4103   -0.1822    0.0000 H   0  0  0  0  0
    2.1916   -0.5803    0.0000 H   0  0  0  0  0
    4.6245    1.7710    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5  8  2  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  9 10  2  0  0  0
 10 17  1  0  0  0
M  END
>  <ID>
267

>  <ID_CPDBAS_original>
497

>  <Chemical name>
1,2-Dimethyl-5-nitroimidazole

>  <CAS_RN>
551-92-8

>  <TD50_Rat>
17

$$$$
8441
 OpenBabel09110715422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.7321    2.5000    0.0000 O   0  0  0  0  0
    2.0000   -2.5000    0.0000 O   0  0  0  0  0
    2.0000    2.5000    0.0000 O   0  0  0  0  0
    3.7321   -2.5000    0.0000 O   0  0  0  0  0
    3.7321    3.5000    0.0000 C   0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    3.1121    3.5000    0.0000 H   0  0  0  0  0
    3.7321    4.1200    0.0000 H   0  0  0  0  0
    4.3521    3.5000    0.0000 H   0  0  0  0  0
    2.6200   -3.5000    0.0000 H   0  0  0  0  0
    2.0000   -4.1200    0.0000 H   0  0  0  0  0
    1.3800   -3.5000    0.0000 H   0  0  0  0  0
    4.2690   -0.8100    0.0000 H   0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  8  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  8  2  0  0  0
  4  7  2  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7  9  1  0  0  0
  8 10  1  0  0  0
  9 13  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 14  2  0  0  0
 11 23  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 13 22  1  0  0  0
 14 21  1  0  0  0
M  END
>  <ID>
268

>  <ID_CPDBAS_original>
498

>  <Chemical name>
Dimethyl terephthalate

>  <CAS_RN>
120-61-6

>  <TD50_Rat>
NP

$$$$
31374
 OpenBabel09110715422D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.8660   -1.2500    0.0000 O   0  0  0  0  0
    3.7321    0.2500    0.0000 N   0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    4.2881   -0.7869    0.0000 H   0  0  0  0  0
    5.1350   -0.5600    0.0000 H   0  0  0  0  0
    4.9081    0.2869    0.0000 H   0  0  0  0  0
    4.3521    1.2500    0.0000 H   0  0  0  0  0
    3.7321    1.8700    0.0000 H   0  0  0  0  0
    3.1121    1.2500    0.0000 H   0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0
  1  6  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
M  END
>  <ID>
269

>  <ID_CPDBAS_original>
499

>  <Chemical name>
N,N-Dimethylacetamide

>  <CAS_RN>
127-19-5

>  <TD50_Rat>
NP

$$$$
5284387
 OpenBabel09110715422D

 33 34  0  0  0  0  0  0  0  0999 V2000
    6.1974   -0.7934    0.0000 O   0  0  0  0  0
   10.4607    0.4333    0.0000 O   0  0  0  0  0
   12.4287    1.1327    0.0000 O   0  0  0  0  0
   12.9639   -0.5146    0.0000 O   0  5  0  0  0
   12.2208    0.1545    0.0000 N   0  3  0  0  0
    2.7431   -0.1545    0.0000 N   0  0  0  0  0
    4.4373   -0.5146    0.0000 N   0  0  0  0  0
    5.6974    0.7455    0.0000 N   0  0  0  0  0
    6.6974    0.7455    0.0000 N   0  0  0  0  0
    3.6942    0.1545    0.0000 C   0  0  0  0  0
    2.5352   -1.1327    0.0000 C   0  0  0  0  0
    2.0000    0.5146    0.0000 C   0  0  0  0  0
    7.9575   -0.5146    0.0000 C   0  0  0  0  0
    8.7006    0.1545    0.0000 C   0  0  0  0  0
    5.3884   -0.2056    0.0000 C   0  0  0  0  0
    7.0064   -0.2056    0.0000 C   0  0  0  0  0
   11.2697   -0.1545    0.0000 C   0  0  0  0  0
    9.6517   -0.1545    0.0000 C   0  0  0  0  0
   10.9607   -1.1056    0.0000 C   0  0  0  0  0
    9.9607   -1.1056    0.0000 C   0  0  0  0  0
    4.3084   -1.1211    0.0000 H   0  0  0  0  0
    4.1828    0.5362    0.0000 H   0  0  0  0  0
    3.4031    0.7019    0.0000 H   0  0  0  0  0
    1.5393    0.9295    0.0000 H   0  0  0  0  0
    1.5851    0.0539    0.0000 H   0  0  0  0  0
    1.9288   -1.0038    0.0000 H   0  0  0  0  0
    2.4063   -1.7391    0.0000 H   0  0  0  0  0
    3.1417   -1.2616    0.0000 H   0  0  0  0  0
    2.4149    0.9754    0.0000 H   0  0  0  0  0
    8.0864   -1.1211    0.0000 H   0  0  0  0  0
    8.5717    0.7610    0.0000 H   0  0  0  0  0
   11.3251   -1.6072    0.0000 H   0  0  0  0  0
    9.5963   -1.6072    0.0000 H   0  0  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2 17  1  0  0  0
  2 18  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  5 17  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  7 10  1  0  0  0
  7 15  1  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 15  2  0  0  0
  9 16  2  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 12 29  1  0  0  0
 13 14  2  0  0  0
 13 16  1  0  0  0
 13 30  1  0  0  0
 14 18  1  0  0  0
 14 31  1  0  0  0
 17 19  2  0  0  0
 18 20  2  0  0  0
 19 20  1  0  0  0
 19 32  1  0  0  0
 20 33  1  0  0  0
M  END
>  <ID>
270

>  <ID_CPDBAS_original>
502

>  <Chemical name>
trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2-furyl)vinyl]-1,3,4-oxadiazole

>  <CAS_RN>
55738-54-0

>  <TD50_Rat>
22.4

$$$$
949
 OpenBabel09110715422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.2500    0.0000 N   0  0  0  0  0
    3.7321    1.7500    0.0000 C   0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0
    1.6900    1.2131    0.0000 H   0  0  0  0  0
    1.4631    2.0600    0.0000 H   0  0  0  0  0
    2.3100    2.2869    0.0000 H   0  0  0  0  0
    3.4221    2.2869    0.0000 H   0  0  0  0  0
    4.2690    2.0600    0.0000 H   0  0  0  0  0
    4.0421    1.2131    0.0000 H   0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
  2 13  1  0  0  0
  2 14  1  0  0  0
  2 15  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  5  7  1  0  0  0
  5 16  1  0  0  0
  6  8  2  0  0  0
  6 17  1  0  0  0
  7  9  2  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 20  1  0  0  0
M  END
>  <ID>
271

>  <ID_CPDBAS_original>
507

>  <Chemical name>
N,N-Dimethylaniline

>  <CAS_RN>
121-69-7

>  <TD50_Rat>
125

$$$$
90509
 OpenBabel09110715422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.5981   -1.1900    0.0000 O   0  0  0  0  0
    3.8660    1.8100    0.0000 O   0  0  0  0  0
    2.1340   -1.1900    0.0000 O   0  0  0  0  0
    3.8660   -1.1900    0.0000 N   0  0  0  0  0
    4.7321    0.3100    0.0000 N   0  0  0  0  0
    2.5000    1.1760    0.0000 C   0  0  0  0  0
    2.0000    0.3100    0.0000 C   0  0  0  0  0
    3.0000    0.3100    0.0000 C   0  0  0  0  0
    4.7321   -0.6900    0.0000 C   0  0  0  0  0
    3.8660    0.8100    0.0000 C   0  0  0  0  0
    3.0000   -0.6900    0.0000 C   0  0  0  0  0
    3.8660   -1.8100    0.0000 H   0  0  0  0  0
    5.2690    0.6200    0.0000 H   0  0  0  0  0
    3.0369    1.4860    0.0000 H   0  0  0  0  0
    2.1900    1.7130    0.0000 H   0  0  0  0  0
    1.9631    0.8660    0.0000 H   0  0  0  0  0
    2.0000    0.9300    0.0000 H   0  0  0  0  0
    1.3800    0.3100    0.0000 H   0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0
  1  9  2  0  0  0
  2 10  2  0  0  0
  3 11  2  0  0  0
  4  9  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 13  1  0  0  0
  6  8  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
M  END
>  <ID>
272

>  <ID_CPDBAS_original>
509

>  <Chemical name>
5,5-Dimethylbarbituric acid

>  <CAS_RN>
24448-94-0

>  <TD50_Rat>
NP

$$$$
15433
 OpenBabel09110715422D

 47 46  0  0  0  0  0  0  0  0999 V2000
    3.3660   -0.8660    0.0000 O   0  5  0  0  0
    2.8660    0.0000    0.0000 N   0  3  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0
    9.7942   -0.0000    0.0000 C   0  0  0  0  0
   10.6603    0.5000    0.0000 C   0  0  0  0  0
   11.5263   -0.0000    0.0000 C   0  0  0  0  0
   12.3923    0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0
    2.3660    0.8660    0.0000 C   0  0  0  0  0
   13.2583   -0.0000    0.0000 C   0  0  0  0  0
    4.1306    0.9749    0.0000 H   0  0  0  0  0
    3.3335    0.9749    0.0000 H   0  0  0  0  0
    4.1995   -0.4749    0.0000 H   0  0  0  0  0
    4.9966   -0.4749    0.0000 H   0  0  0  0  0
    5.8626    0.9749    0.0000 H   0  0  0  0  0
    5.0656    0.9749    0.0000 H   0  0  0  0  0
    6.7287   -0.4749    0.0000 H   0  0  0  0  0
    5.9316   -0.4749    0.0000 H   0  0  0  0  0
    7.5947    0.9749    0.0000 H   0  0  0  0  0
    6.7976    0.9749    0.0000 H   0  0  0  0  0
    7.6636   -0.4749    0.0000 H   0  0  0  0  0
    8.4607   -0.4749    0.0000 H   0  0  0  0  0
    9.3267    0.9749    0.0000 H   0  0  0  0  0
    8.5297    0.9749    0.0000 H   0  0  0  0  0
    9.3957   -0.4749    0.0000 H   0  0  0  0  0
   10.1928   -0.4749    0.0000 H   0  0  0  0  0
   11.0588    0.9749    0.0000 H   0  0  0  0  0
   10.2617    0.9749    0.0000 H   0  0  0  0  0
   11.9248   -0.4749    0.0000 H   0  0  0  0  0
   11.1278   -0.4749    0.0000 H   0  0  0  0  0
   12.7908    0.9749    0.0000 H   0  0  0  0  0
   11.9938    0.9749    0.0000 H   0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0
    2.3100   -1.0369    0.0000 H   0  0  0  0  0
    2.9030    1.1760    0.0000 H   0  0  0  0  0
    2.0560    1.4030    0.0000 H   0  0  0  0  0
    1.8291    0.5560    0.0000 H   0  0  0  0  0
   12.9483   -0.5369    0.0000 H   0  0  0  0  0
   13.7953   -0.3100    0.0000 H   0  0  0  0  0
   13.5683    0.5369    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 15  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 16  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
M  END
>  <ID>
273

>  <ID_CPDBAS_original>
514

>  <Chemical name>
1-Dodecanamine, N,N-dimethyl-, N-oxide

>  <CAS_RN>
1643-20-5

>  <TD50_Rat>
NP

$$$$
6228
 OpenBabel09110715422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.7321    1.2500    0.0000 O   0  0  0  0  0
    2.8660   -0.2500    0.0000 N   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0
    2.2460   -1.2500    0.0000 H   0  0  0  0  0
    2.8660   -1.8700    0.0000 H   0  0  0  0  0
    3.4860   -1.2500    0.0000 H   0  0  0  0  0
    4.2690   -0.0600    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  5 12  1  0  0  0
M  END
>  <ID>
274

>  <ID_CPDBAS_original>
515

>  <Chemical name>
Dimethylformamide

>  <CAS_RN>
68-12-2

>  <TD50_Rat>
NP

$$$$
5976
 OpenBabel09110715422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.0600    0.0000 N   0  0  0  0  0
    3.7321    0.4400    0.0000 N   0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0
    4.2690    0.1300    0.0000 H   0  0  0  0  0
    3.7321    1.0600    0.0000 H   0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0
    2.2460   -1.0600    0.0000 H   0  0  0  0  0
    2.8660   -1.6800    0.0000 H   0  0  0  0  0
    3.4860   -1.0600    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
M  END
>  <ID>
275

>  <ID_CPDBAS_original>
516

>  <Chemical name>
Dimethyl hydrazine (DMH)

>  <CAS_RN>
57-14-7

>  <TD50_Rat>
NP

$$$$
92248
 OpenBabel09110715422D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.9543    0.9120    0.0000 S   0  0  0  0  0
    8.0234    0.2397    0.0000 O   0  0  0  0  0
    9.9914    0.9391    0.0000 O   0  0  0  0  0
   10.5266   -0.7082    0.0000 O   0  5  0  0  0
    9.7834   -0.0391    0.0000 N   0  3  0  0  0
    2.9511    0.3210    0.0000 N   0  0  0  0  0
    3.6942   -0.3481    0.0000 N   0  0  0  0  0
    5.4543   -0.6269    0.0000 N   0  0  0  0  0
    3.1590    1.2992    0.0000 C   0  0  0  0  0
    2.0000    0.0120    0.0000 C   0  0  0  0  0
    4.6453   -0.0391    0.0000 C   0  0  0  0  0
    8.8324   -0.3481    0.0000 C   0  0  0  0  0
    7.2143   -0.3481    0.0000 C   0  0  0  0  0
    6.2633   -0.0391    0.0000 C   0  0  0  0  0
    5.9543    0.9120    0.0000 C   0  0  0  0  0
    8.5234   -1.2992    0.0000 C   0  0  0  0  0
    7.5234   -1.2992    0.0000 C   0  0  0  0  0
    3.5653   -0.9546    0.0000 H   0  0  0  0  0
    1.4103   -0.1796    0.0000 H   0  0  0  0  0
    2.1916   -0.5777    0.0000 H   0  0  0  0  0
    3.7654    1.1703    0.0000 H   0  0  0  0  0
    3.2879    1.9056    0.0000 H   0  0  0  0  0
    2.5525    1.4281    0.0000 H   0  0  0  0  0
    1.8084    0.6017    0.0000 H   0  0  0  0  0
    6.3187    1.4136    0.0000 H   0  0  0  0  0
    8.8878   -1.8008    0.0000 H   0  0  0  0  0
    7.1589   -1.8008    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  1 15  1  0  0  0
  2 12  1  0  0  0
  2 13  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 10  1  0  0  0
  7 11  1  0  0  0
  7 18  1  0  0  0
  8 11  2  0  0  0
  8 14  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 10 24  1  0  0  0
 12 16  2  0  0  0
 13 14  1  0  0  0
 13 17  2  0  0  0
 14 15  2  0  0  0
 15 25  1  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 17 27  1  0  0  0
M  END
>  <ID>
276

>  <ID_CPDBAS_original>
518

>  <Chemical name>
2-(2,2-Dimethylhydrazino)-4-(5-nitro-2-furyl)thiazole

>  <CAS_RN>
26049-69-4

>  <TD50_Rat>
0.41

$$$$
20120
 OpenBabel09110715422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.8660   -1.2500    0.0000 O   0  0  0  0  0
    2.0000    0.2500    0.0000 O   0  5  0  0  0
    2.8660   -0.2500    0.0000 N   0  3  0  0  0
    3.7321    0.2500    0.0000 N   0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0
    4.2881   -0.7869    0.0000 H   0  0  0  0  0
    5.1350   -0.5600    0.0000 H   0  0  0  0  0
    4.9081    0.2869    0.0000 H   0  0  0  0  0
    4.3521    1.2500    0.0000 H   0  0  0  0  0
    3.7321    1.8700    0.0000 H   0  0  0  0  0
    3.1121    1.2500    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
M  END
>  <ID>
277

>  <ID_CPDBAS_original>
519

>  <Chemical name>
Dimethylnitramine

>  <CAS_RN>
4164-28-7

>  <TD50_Rat>
0.547

$$$$
10555
 OpenBabel09110715422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.2500    0.0000 Cl  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0
    2.2460   -0.7500    0.0000 H   0  0  0  0  0
    2.8660   -1.3700    0.0000 H   0  0  0  0  0
    3.4860   -0.7500    0.0000 H   0  0  0  0  0
    3.7321    1.3700    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  2  4  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  5  2  0  0  0
  5 12  1  0  0  0
M  END
>  <ID>
278

>  <ID_CPDBAS_original>
520

>  <Chemical name>
Dimethylvinyl chloride (DMVC)

>  <CAS_RN>
513-37-1

>  <TD50_Rat>
31.8

$$$$
147300
 OpenBabel09110715422D

 35 35  0  0  0  0  0  0  0  0999 V2000
    5.0981    2.2500    0.0000 S   0  0  0  0  0
    4.5981    1.3840    0.0000 O   0  0  0  0  0
    5.9641    1.7500    0.0000 O   0  0  0  0  0
    5.5981    3.1160    0.0000 O   0  0  0  0  0
    6.9641    0.7500    0.0000 O   0  0  0  0  0
    3.7321   -3.1160    0.0000 O   0  0  0  0  0
    6.9641   -0.9821    0.0000 O   0  5  0  0  0
    5.4641   -3.1160    0.0000 O   0  5  0  0  0
    6.4641   -0.1160    0.0000 N   0  3  0  0  0
    4.5981   -2.6160    0.0000 N   0  3  0  0  0
    2.8660    0.3840    0.0000 C   0  0  0  0  0
    4.2321    2.7500    0.0000 C   0  0  0  0  0
    3.3660    1.2500    0.0000 C   0  0  0  0  0
    2.3660   -0.4821    0.0000 C   0  0  0  0  0
    2.0000    0.8840    0.0000 C   0  0  0  0  0
    4.5981    0.3840    0.0000 C   0  0  0  0  0
    5.4641   -0.1160    0.0000 C   0  0  0  0  0
    4.5981   -1.6160    0.0000 C   0  0  0  0  0
    3.7321   -0.1160    0.0000 C   0  0  0  0  0
    5.4641   -1.1160    0.0000 C   0  0  0  0  0
    3.7321   -1.1160    0.0000 C   0  0  0  0  0
    3.9221    2.2131    0.0000 H   0  0  0  0  0
    3.6951    3.0600    0.0000 H   0  0  0  0  0
    4.5421    3.2869    0.0000 H   0  0  0  0  0
    2.8291    1.5600    0.0000 H   0  0  0  0  0
    3.6760    1.7869    0.0000 H   0  0  0  0  0
    3.9030    0.9400    0.0000 H   0  0  0  0  0
    2.9030   -0.7921    0.0000 H   0  0  0  0  0
    2.0560   -1.0190    0.0000 H   0  0  0  0  0
    1.8291   -0.1721    0.0000 H   0  0  0  0  0
    1.6900    0.3470    0.0000 H   0  0  0  0  0
    1.4631    1.1940    0.0000 H   0  0  0  0  0
    2.3100    1.4209    0.0000 H   0  0  0  0  0
    6.0010   -1.4260    0.0000 H   0  0  0  0  0
    3.1951   -1.4260    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1  4  2  0  0  0
  1 12  1  0  0  0
  2 16  1  0  0  0
  5  9  2  0  0  0
  6 10  2  0  0  0
  7  9  1  0  0  0
  8 10  1  0  0  0
  9 17  1  0  0  0
 10 18  1  0  0  0
 11 13  1  0  0  0
 11 14  1  0  0  0
 11 15  1  0  0  0
 11 19  1  0  0  0
 12 22  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
 13 25  1  0  0  0
 13 26  1  0  0  0
 13 27  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
 15 31  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 19  2  0  0  0
 17 20  2  0  0  0
 18 20  1  0  0  0
 18 21  2  0  0  0
 19 21  1  0  0  0
 20 34  1  0  0  0
 21 35  1  0  0  0
M  END
>  <ID>
279

>  <ID_CPDBAS_original>
522

>  <Chemical name>
2,4-Dinitro-6-tert-butylphenylmethanesulfonate

>  <CAS_RN>
29110-68-7

>  <TD50_Rat>
NP

$$$$
41473
 OpenBabel09110715422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.7529    2.7089    0.0000 O   0  0  0  0  0
    3.9895   -2.7089    0.0000 O   0  0  0  0  0
    3.1235   -1.2089    0.0000 N   0  0  0  0  0
    2.6235    0.9817    0.0000 N   0  0  0  0  0
    3.1235   -2.2089    0.0000 N   0  0  0  0  0
    2.1896    1.8827    0.0000 N   0  0  0  0  0
    2.2225   -0.7750    0.0000 C   0  0  0  0  0
    2.0000    0.1999    0.0000 C   0  0  0  0  0
    4.0245   -0.7750    0.0000 C   0  0  0  0  0
    3.6235    0.9817    0.0000 C   0  0  0  0  0
    4.2470    0.1999    0.0000 C   0  0  0  0  0
    1.4414   -0.0691    0.0000 H   0  0  0  0  0
    1.6134    0.6846    0.0000 H   0  0  0  0  0
    2.0846   -1.3795    0.0000 H   0  0  0  0  0
    1.6025   -0.7750    0.0000 H   0  0  0  0  0
    4.1624   -1.3795    0.0000 H   0  0  0  0  0
    4.6445   -0.7750    0.0000 H   0  0  0  0  0
    4.1821    1.2507    0.0000 H   0  0  0  0  0
    3.4855    1.5862    0.0000 H   0  0  0  0  0
    4.8056   -0.0691    0.0000 H   0  0  0  0  0
    4.6335    0.6846    0.0000 H   0  0  0  0  0
  1  6  2  0  0  0
  2  5  2  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4 10  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8 12  1  0  0  0
  8 13  1  0  0  0
  9 11  1  0  0  0
  9 16  1  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 10 19  1  0  0  0
 11 20  1  0  0  0
 11 21  1  0  0  0
M  END
>  <ID>
280

>  <ID_CPDBAS_original>
525

>  <Chemical name>
Dinitrosohomopiperazine

>  <CAS_RN>
55557-00-1

>  <TD50_Rat>
0.0615

$$$$
11813
 OpenBabel09110715422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.5000    0.0000 O   0  0  0  0  0
    6.3301    1.5000    0.0000 O   0  0  0  0  0
    2.0000    0.0000    0.0000 O   0  5  0  0  0
    7.1962   -0.0000    0.0000 O   0  5  0  0  0
    2.8660    0.5000    0.0000 N   0  3  0  0  0
    6.3301    0.5000    0.0000 N   0  3  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0
    3.7321   -0.0000    0.0000 C   0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0
    5.2181    1.5000    0.0000 H   0  0  0  0  0
    4.5981    2.1200    0.0000 H   0  0  0  0  0
    3.9781    1.5000    0.0000 H   0  0  0  0  0
    6.0010   -1.3100    0.0000 H   0  0  0  0  0
    3.1951   -1.3100    0.0000 H   0  0  0  0  0
    4.5981   -2.1200    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2  6  2  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
  5  8  1  0  0  0
  6  9  1  0  0  0
  7 10  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8 10  1  0  0  0
  8 11  2  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 11 13  1  0  0  0
 11 18  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 19  1  0  0  0
M  END
>  <ID>
281

>  <ID_CPDBAS_original>
528

>  <Chemical name>
2,6-Dinitrotoluene

>  <CAS_RN>
606-20-2

>  <TD50_Rat>
0.292

$$$$
31275
 OpenBabel09110715422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8660   -1.0000    0.0000 O   0  0  0  0  0
    2.8660    1.0000    0.0000 O   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    4.3426    0.3923    0.0000 H   0  0  0  0  0
    3.9441    1.0826    0.0000 H   0  0  0  0  0
    3.9441   -1.0826    0.0000 H   0  0  0  0  0
    4.3426   -0.3923    0.0000 H   0  0  0  0  0
    1.3894   -0.3923    0.0000 H   0  0  0  0  0
    1.7879   -1.0826    0.0000 H   0  0  0  0  0
    1.7879    1.0826    0.0000 H   0  0  0  0  0
    1.3894    0.3923    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
M  END
>  <ID>
282

>  <ID_CPDBAS_original>
533

>  <Chemical name>
1,4-Dioxane

>  <CAS_RN>
123-91-1

>  <TD50_Rat>
267

$$$$
6531
 OpenBabel09110715422D

 50 50  0  0  0  0  0  0  0  0999 V2000
    7.1962    0.2500    0.0000 S   0  0  0  0  0
    5.4641   -0.7500    0.0000 S   0  0  0  0  0
    8.5622   -0.1160    0.0000 S   0  0  0  0  0
    5.0981   -2.1160    0.0000 S   0  0  0  0  0
    8.0622    0.7500    0.0000 P   0  0  0  0  0
    4.5981   -1.2500    0.0000 P   0  0  0  0  0
    8.9282    1.2500    0.0000 O   0  0  0  0  0
    7.5622    1.6160    0.0000 O   0  0  0  0  0
    4.0981   -0.3840    0.0000 O   0  0  0  0  0
    3.7321   -1.7500    0.0000 O   0  0  0  0  0
    8.0622   -1.2500    0.0000 O   0  0  0  0  0
    6.3301   -2.2500    0.0000 O   0  0  0  0  0
    4.5981    0.4821    0.0000 C   0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0
    6.5622    1.6160    0.0000 C   0  0  0  0  0
    8.9282    2.2500    0.0000 C   0  0  0  0  0
    4.0981    1.3481    0.0000 C   0  0  0  0  0
    6.0622    2.4821    0.0000 C   0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0
    9.7942    2.7500    0.0000 C   0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0
    8.0622   -2.2500    0.0000 C   0  0  0  0  0
    5.0730    0.8806    0.0000 H   0  0  0  0  0
    5.0730    0.0835    0.0000 H   0  0  0  0  0
    2.4675   -0.7751    0.0000 H   0  0  0  0  0
    3.2646   -0.7751    0.0000 H   0  0  0  0  0
    6.6698    1.0054    0.0000 H   0  0  0  0  0
    8.7162    2.8326    0.0000 H   0  0  0  0  0
    8.3176    2.1423    0.0000 H   0  0  0  0  0
    5.9796    1.4040    0.0000 H   0  0  0  0  0
    3.5611    1.0381    0.0000 H   0  0  0  0  0
    3.7881    1.8850    0.0000 H   0  0  0  0  0
    4.6350    1.6581    0.0000 H   0  0  0  0  0
    2.3100   -2.2869    0.0000 H   0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0
    1.6900   -1.2131    0.0000 H   0  0  0  0  0
    5.5252    2.1721    0.0000 H   0  0  0  0  0
    5.7522    3.0190    0.0000 H   0  0  0  0  0
    6.5991    2.7921    0.0000 H   0  0  0  0  0
    9.4842    3.2869    0.0000 H   0  0  0  0  0
   10.3312    3.0600    0.0000 H   0  0  0  0  0
   10.1042    2.2131    0.0000 H   0  0  0  0  0
    7.7331   -0.4400    0.0000 H   0  0  0  0  0
    6.8671   -1.5600    0.0000 H   0  0  0  0  0
    6.7976   -3.2249    0.0000 H   0  0  0  0  0
    7.5947   -3.2249    0.0000 H   0  0  0  0  0
    8.6728   -2.1423    0.0000 H   0  0  0  0  0
    8.2742   -2.8326    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1 22  1  0  0  0
  2  6  1  0  0  0
  2 21  1  0  0  0
  3  5  2  0  0  0
  4  6  2  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  6  9  1  0  0  0
  6 10  1  0  0  0
  7 16  1  0  0  0
  8 15  1  0  0  0
  9 13  1  0  0  0
 10 14  1  0  0  0
 11 22  1  0  0  0
 11 24  1  0  0  0
 12 21  1  0  0  0
 12 23  1  0  0  0
 13 17  1  0  0  0
 13 25  1  0  0  0
 13 26  1  0  0  0
 14 19  1  0  0  0
 14 27  1  0  0  0
 14 28  1  0  0  0
 15 18  1  0  0  0
 15 29  1  0  0  0
 15 32  1  0  0  0
 16 20  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 36  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
M  END
>  <ID>
283

>  <ID_CPDBAS_original>
534

>  <Chemical name>
Dioxathion

>  <CAS_RN>
78-34-2

>  <TD50_Rat>
NP

$$$$
252237
 OpenBabel09110715422D

 35 34  0  0  0  0  0  0  0  0999 V2000
    5.4641   -1.0000    0.0000 O   0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0
    6.3301   -0.5000    0.0000 N   0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0
   10.6603    1.0000    0.0000 C   0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0
    7.5947    1.4749    0.0000 H   0  0  0  0  0
    6.7976    1.4749    0.0000 H   0  0  0  0  0
    5.8626    1.4749    0.0000 H   0  0  0  0  0
    5.0656    1.4749    0.0000 H   0  0  0  0  0
    4.9966    0.0251    0.0000 H   0  0  0  0  0
    4.1995    0.0251    0.0000 H   0  0  0  0  0
    8.4607    0.0251    0.0000 H   0  0  0  0  0
    7.6636    0.0251    0.0000 H   0  0  0  0  0
    9.3267    1.4749    0.0000 H   0  0  0  0  0
    8.5297    1.4749    0.0000 H   0  0  0  0  0
    4.1306    1.4749    0.0000 H   0  0  0  0  0
    3.3335    1.4749    0.0000 H   0  0  0  0  0
    9.3957    0.0251    0.0000 H   0  0  0  0  0
   10.1928    0.0251    0.0000 H   0  0  0  0  0
    2.4675    0.0251    0.0000 H   0  0  0  0  0
    3.2646    0.0251    0.0000 H   0  0  0  0  0
   10.9703    0.4631    0.0000 H   0  0  0  0  0
   11.1972    1.3100    0.0000 H   0  0  0  0  0
   10.3503    1.5369    0.0000 H   0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  4  6  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5  7  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  8  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7  9  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8 11  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 13  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
M  END
>  <ID>
284

>  <ID_CPDBAS_original>
536

>  <Chemical name>
Dipentylnitrosamine

>  <CAS_RN>
13256-06-9

>  <TD50_Rat>
4.03

$$$$
6319
 OpenBabel09110715422D

 36 38  0  0  0  0  0  0  0  0999 V2000
    4.5981    2.0000    0.0000 N   0  0  0  0  0
    4.5981   -2.0000    0.0000 N   0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0
    3.7321   -2.5000    0.0000 C   0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    3.7321   -3.5000    0.0000 C   0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0
    4.0611    2.3100    0.0000 H   0  0  0  0  0
    5.1350   -2.3100    0.0000 H   0  0  0  0  0
    6.0010   -0.8100    0.0000 H   0  0  0  0  0
    3.1951   -0.8100    0.0000 H   0  0  0  0  0
    6.0010    0.8100    0.0000 H   0  0  0  0  0
    3.1951    0.8100    0.0000 H   0  0  0  0  0
    4.2690   -3.8100    0.0000 H   0  0  0  0  0
    2.8660   -1.3800    0.0000 H   0  0  0  0  0
    4.9272    3.8100    0.0000 H   0  0  0  0  0
    6.3301    1.3800    0.0000 H   0  0  0  0  0
    2.8660   -4.6200    0.0000 H   0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0
    6.3301    4.6200    0.0000 H   0  0  0  0  0
    7.7331    2.1900    0.0000 H   0  0  0  0  0
    7.7331    3.8100    0.0000 H   0  0  0  0  0
    1.4631   -3.8100    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2 22  1  0  0  0
  3  9  1  0  0  0
  3 10  2  0  0  0
  4  7  1  0  0  0
  4  8  2  0  0  0
  5 11  2  0  0  0
  5 12  1  0  0  0
  6 13  2  0  0  0
  6 14  1  0  0  0
  7  9  2  0  0  0
  7 23  1  0  0  0
  8 10  1  0  0  0
  8 24  1  0  0  0
  9 25  1  0  0  0
 10 26  1  0  0  0
 11 18  1  0  0  0
 11 27  1  0  0  0
 12 17  2  0  0  0
 12 28  1  0  0  0
 13 15  1  0  0  0
 13 29  1  0  0  0
 14 16  2  0  0  0
 14 30  1  0  0  0
 15 19  2  0  0  0
 15 33  1  0  0  0
 16 19  1  0  0  0
 16 34  1  0  0  0
 17 20  1  0  0  0
 17 32  1  0  0  0
 18 20  2  0  0  0
 18 31  1  0  0  0
 19 35  1  0  0  0
 20 36  1  0  0  0
M  END
>  <ID>
285

>  <ID_CPDBAS_original>
538

>  <Chemical name>
N,N'-Diphenyl-p-phenylenediamine

>  <CAS_RN>
74-31-7

>  <TD50_Rat>
NP

$$$$
1775
 OpenBabel09110715422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.5529    0.9521    0.0000 O   0  0  0  0  0
    4.2451    2.1561    0.0000 O   0  0  0  0  0
    5.9379    0.1990    0.0000 N   0  0  0  0  0
    5.9943    1.8161    0.0000 N   0  0  0  0  0
    4.9982    0.5410    0.0000 C   0  0  0  0  0
    6.5535    0.9870    0.0000 C   0  0  0  0  0
    5.0331    1.5404    0.0000 C   0  0  0  0  0
    4.6562   -0.3987    0.0000 C   0  0  0  0  0
    3.9988    0.5759    0.0000 C   0  0  0  0  0
    5.5222   -0.8987    0.0000 C   0  0  0  0  0
    3.7901   -0.8987    0.0000 C   0  0  0  0  0
    3.4689   -0.2720    0.0000 C   0  0  0  0  0
    3.5293    1.4589    0.0000 C   0  0  0  0  0
    3.7901   -1.8987    0.0000 C   0  0  0  0  0
    2.4695   -0.2372    0.0000 C   0  0  0  0  0
    2.5299    1.4938    0.0000 C   0  0  0  0  0
    5.5222   -1.8987    0.0000 C   0  0  0  0  0
    2.0000    0.6457    0.0000 C   0  0  0  0  0
    4.6562   -2.3987    0.0000 C   0  0  0  0  0
    6.1088   -0.3970    0.0000 H   0  0  0  0  0
    6.2064    2.3987    0.0000 H   0  0  0  0  0
    6.0591   -0.5887    0.0000 H   0  0  0  0  0
    3.2532   -0.5887    0.0000 H   0  0  0  0  0
    3.7599   -0.8195    0.0000 H   0  0  0  0  0
    3.8579    1.9847    0.0000 H   0  0  0  0  0
    6.0591   -2.2087    0.0000 H   0  0  0  0  0
    3.2532   -2.2087    0.0000 H   0  0  0  0  0
    2.1409   -0.7629    0.0000 H   0  0  0  0  0
    2.2388    2.0412    0.0000 H   0  0  0  0  0
    4.6562   -3.0187    0.0000 H   0  0  0  0  0
    1.3804    0.6674    0.0000 H   0  0  0  0  0
  1  6  2  0  0  0
  2  7  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3 20  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4 21  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  8 10  2  0  0  0
  8 11  1  0  0  0
  9 12  2  0  0  0
  9 13  1  0  0  0
 10 17  1  0  0  0
 10 22  1  0  0  0
 11 14  2  0  0  0
 11 23  1  0  0  0
 12 15  1  0  0  0
 12 24  1  0  0  0
 13 16  2  0  0  0
 13 25  1  0  0  0
 14 19  1  0  0  0
 14 27  1  0  0  0
 15 18  2  0  0  0
 15 28  1  0  0  0
 16 18  1  0  0  0
 16 29  1  0  0  0
 17 19  2  0  0  0
 17 26  1  0  0  0
 18 31  1  0  0  0
 19 30  1  0  0  0
M  END
>  <ID>
286

>  <ID_CPDBAS_original>
541

>  <Chemical name>
5,5-Diphenylhydantoin (phenytoin)

>  <CAS_RN>
57-41-0

>  <TD50_Rat>
NP

$$$$
2724564
 OpenBabel09110715422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0010   -1.2500    0.0000 S   0  0  0  0  0
    3.4030    1.2500    0.0000 S   0  0  0  0  0
    4.2690   -0.2500    0.0000 N   0  0  0  0  0
    5.1350    0.2500    0.0000 N   0  0  0  0  0
    6.8671    0.2500    0.0000 N   0  0  0  0  0
    2.5369   -0.2500    0.0000 N   0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0
    4.2690   -0.8700    0.0000 H   0  0  0  0  0
    5.1350    0.8700    0.0000 H   0  0  0  0  0
    7.4040   -0.0600    0.0000 H   0  0  0  0  0
    6.8671    0.8700    0.0000 H   0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0
    2.5369   -0.8700    0.0000 H   0  0  0  0  0
  1  7  2  0  0  0
  2  8  2  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  4  7  1  0  0  0
  4 10  1  0  0  0
  5  7  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6  8  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
M  END
>  <ID>
287

>  <ID_CPDBAS_original>
545

>  <Chemical name>
2,5-Dithiobiurea

>  <CAS_RN>
142-46-1

>  <TD50_Rat>
NP

$$$$
2777982
 OpenBabel09110715422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.4030   -1.2500    0.0000 S   0  0  0  0  0
    4.2690    1.2500    0.0000 S   0  0  0  0  0
    5.1350   -0.2500    0.0000 N   0  0  0  0  0
    2.5369    0.2500    0.0000 N   0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0
    5.6719    0.0600    0.0000 H   0  0  0  0  0
    5.1350   -0.8700    0.0000 H   0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0
    2.5369    0.8700    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2  6  2  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
M  END
>  <ID>
288

>  <ID_CPDBAS_original>
546

>  <Chemical name>
Dithiooxamide

>  <CAS_RN>
79-40-3

>  <TD50_Rat>
NP

$$$$
5284391
 OpenBabel09110715422D

 61 61  0  0  0  0  0  0  0  0999 V2000
    5.9150   -3.5761    0.0000 O   0  0  0  0  0
    3.9470   -3.8767    0.0000 O   0  0  0  0  0
    2.4607   -5.2150    0.0000 O   0  0  0  0  0
    7.6751   -4.8548    0.0000 O   0  0  0  0  0
    5.4150   -6.1149    0.0000 O   0  0  0  0  0
    5.9150   -1.5761    0.0000 O   0  0  0  0  0
    7.0028   -6.9239    0.0000 O   0  0  0  0  0
    4.1550   -4.8548    0.0000 C   0  0  0  0  0
    3.4118   -5.5240    0.0000 C   0  0  0  0  0
    9.3791    2.4239    0.0000 C   0  0  0  0  0
   10.2452    2.9239    0.0000 C   0  0  0  0  0
    9.3791    1.4239    0.0000 C   0  0  0  0  0
   10.2452    3.9239    0.0000 C   0  0  0  0  0
    8.5131    0.9239    0.0000 C   0  0  0  0  0
   11.1112    4.4239    0.0000 C   0  0  0  0  0
    8.5131   -0.0761    0.0000 C   0  0  0  0  0
   11.1112    5.4239    0.0000 C   0  0  0  0  0
    7.6471   -0.5761    0.0000 C   0  0  0  0  0
   11.9772    5.9239    0.0000 C   0  0  0  0  0
    6.7811   -3.0761    0.0000 C   0  0  0  0  0
    7.6471   -1.5761    0.0000 C   0  0  0  0  0
   11.9772    6.9239    0.0000 C   0  0  0  0  0
    5.1060   -5.1639    0.0000 C   0  0  0  0  0
    6.7811   -2.0761    0.0000 C   0  0  0  0  0
    6.4150   -6.1149    0.0000 C   0  0  0  0  0
    5.9150   -4.5761    0.0000 C   0  0  0  0  0
    6.7240   -5.1639    0.0000 C   0  0  0  0  0
    3.3574   -3.6851    0.0000 H   0  0  0  0  0
    2.0000   -5.6298    0.0000 H   0  0  0  0  0
    8.1358   -5.2697    0.0000 H   0  0  0  0  0
    4.6157   -4.4400    0.0000 H   0  0  0  0  0
    3.9004   -5.9057    0.0000 H   0  0  0  0  0
    3.1207   -6.0714    0.0000 H   0  0  0  0  0
    8.7685    2.3163    0.0000 H   0  0  0  0  0
    9.1671    3.0065    0.0000 H   0  0  0  0  0
   10.8557    3.0316    0.0000 H   0  0  0  0  0
   10.4572    2.3413    0.0000 H   0  0  0  0  0
    9.9897    1.5316    0.0000 H   0  0  0  0  0
    9.5912    0.8413    0.0000 H   0  0  0  0  0
    9.6346    3.8163    0.0000 H   0  0  0  0  0
   10.0331    4.5065    0.0000 H   0  0  0  0  0
    8.3010    1.5065    0.0000 H   0  0  0  0  0
    7.9025    0.8163    0.0000 H   0  0  0  0  0
   11.3232    3.8413    0.0000 H   0  0  0  0  0
   11.7218    4.5316    0.0000 H   0  0  0  0  0
    9.1237    0.0316    0.0000 H   0  0  0  0  0
    8.7252   -0.6587    0.0000 H   0  0  0  0  0
   10.8991    6.0065    0.0000 H   0  0  0  0  0
   10.5006    5.3163    0.0000 H   0  0  0  0  0
    7.0365   -0.6837    0.0000 H   0  0  0  0  0
    7.4350    0.0065    0.0000 H   0  0  0  0  0
   12.1893    5.3413    0.0000 H   0  0  0  0  0
   12.5878    6.0316    0.0000 H   0  0  0  0  0
    6.9931   -3.6587    0.0000 H   0  0  0  0  0
    7.3916   -2.9684    0.0000 H   0  0  0  0  0
    8.2577   -1.4684    0.0000 H   0  0  0  0  0
    7.8591   -2.1587    0.0000 H   0  0  0  0  0
   12.5972    6.9239    0.0000 H   0  0  0  0  0
   11.9772    7.5439    0.0000 H   0  0  0  0  0
   11.3572    6.9239    0.0000 H   0  0  0  0  0
    4.5403   -5.7295    0.0000 H   0  0  0  0  0
  1 20  1  0  0  0
  1 26  1  0  0  0
  8  2  1  6  0  0
  2 28  1  0  0  0
  3  9  1  0  0  0
  3 29  1  0  0  0
  4 27  1  0  0  0
  4 30  1  0  0  0
  5 23  1  0  0  0
  5 25  1  0  0  0
  6 24  2  0  0  0
  7 25  2  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 31  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 13  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 14  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 15  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 16  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 17  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 18  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 19  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 21  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 22  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 24  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 24  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 26  1  0  0  0
 23 61  1  1  0  0
 25 27  1  0  0  0
 26 27  2  0  0  0
M  END
>  <ID>
289

>  <ID_CPDBAS_original>
547

>  <Chemical name>
3-O-Dodecylcarbomethylascorbic acid

>  <CAS_RN>
NoCAS PubMed

>  <TD50_Rat>
NP

$$$$
836
 OpenBabel09110715422D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.0010    2.8450    0.0000 O   0  0  0  0  0
    2.5369   -2.1550    0.0000 O   0  0  0  0  0
    4.2690   -3.1550    0.0000 O   0  0  0  0  0
    4.2690    2.8450    0.0000 O   0  0  0  0  0
    6.0010    0.8450    0.0000 N   0  0  0  0  0
    5.1350    1.3450    0.0000 C   0  0  0  0  0
    4.2690    0.8450    0.0000 C   0  0  0  0  0
    5.1350    2.3450    0.0000 C   0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0
    4.2690   -2.1550    0.0000 C   0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  0  0  0
    3.4030   -0.6550    0.0000 C   0  0  0  0  0
    5.1350   -1.6550    0.0000 C   0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  0  0  0
    6.0010    3.4650    0.0000 H   0  0  0  0  0
    2.0000   -1.8450    0.0000 H   0  0  0  0  0
    4.8059   -3.4650    0.0000 H   0  0  0  0  0
    6.5380    1.1550    0.0000 H   0  0  0  0  0
    6.0010    0.2250    0.0000 H   0  0  0  0  0
    5.1350    0.7250    0.0000 H   0  0  0  0  0
    4.0569    1.4276    0.0000 H   0  0  0  0  0
    3.6584    0.7373    0.0000 H   0  0  0  0  0
    2.8660   -0.3450    0.0000 H   0  0  0  0  0
    5.6719   -1.9650    0.0000 H   0  0  0  0  0
    5.6719   -0.3450    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 15  1  0  0  0
  2  9  1  0  0  0
  2 16  1  0  0  0
  3 10  1  0  0  0
  3 17  1  0  0  0
  4  8  2  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 20  1  0  0  0
  7 11  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 23  1  0  0  0
 13 14  2  0  0  0
 13 24  1  0  0  0
 14 25  1  0  0  0
M  END
>  <ID>
290

>  <ID_CPDBAS_original>
549

>  <Chemical name>
dl-Dopa

>  <CAS_RN>
63-84-3

>  <TD50_Rat>
NP

$$$$
38668
 OpenBabel09110715422D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.8672   -3.0148    0.0000 Cl  0  0  0  0  0
    6.1537   -1.9309    0.0000 F   0  0  0  0  0
    2.1827    2.4223    0.0000 O   0  0  0  0  0
    6.4847    2.7045    0.0000 O   0  0  0  0  0
    4.6170    2.7045    0.0000 O   0  0  0  0  0
    4.4274    1.0217    0.0000 N   0  0  0  0  0
    6.6743    1.0217    0.0000 N   0  0  0  0  0
    3.1577    2.1998    0.0000 C   0  0  0  0  0
    3.4524    1.2442    0.0000 C   0  0  0  0  0
    6.0508    1.8035    0.0000 C   0  0  0  0  0
    5.0508    1.8035    0.0000 C   0  0  0  0  0
    6.4518    0.0468    0.0000 C   0  0  0  0  0
    4.7886   -2.0179    0.0000 C   0  0  0  0  0
    7.0846   -1.5655    0.0000 C   0  0  0  0  0
    4.6499    0.0468    0.0000 C   0  0  0  0  0
    5.5508   -0.3871    0.0000 C   0  0  0  0  0
    7.2336   -0.5767    0.0000 C   0  0  0  0  0
    5.6447   -1.4245    0.0000 C   0  0  0  0  0
    3.8501   -1.5659    0.0000 C   0  0  0  0  0
    7.8664   -2.1890    0.0000 C   0  0  0  0  0
    3.7803   -0.5266    0.0000 C   0  0  0  0  0
    8.1645   -0.2114    0.0000 C   0  0  0  0  0
    8.7973   -1.8237    0.0000 C   0  0  0  0  0
    8.9464   -0.8348    0.0000 C   0  0  0  0  0
    2.0000    3.0148    0.0000 H   0  0  0  0  0
    7.1030    2.7508    0.0000 H   0  0  0  0  0
    3.7729    2.2769    0.0000 H   0  0  0  0  0
    3.1886    2.8190    0.0000 H   0  0  0  0  0
    2.8372    1.1671    0.0000 H   0  0  0  0  0
    3.4215    0.6250    0.0000 H   0  0  0  0  0
    6.6670    1.8730    0.0000 H   0  0  0  0  0
    6.2064   -1.6870    0.0000 H   0  0  0  0  0
    3.3365   -1.9132    0.0000 H   0  0  0  0  0
    7.7740   -2.8021    0.0000 H   0  0  0  0  0
    3.2248   -0.2512    0.0000 H   0  0  0  0  0
    8.2569    0.4017    0.0000 H   0  0  0  0  0
    9.2820   -2.2102    0.0000 H   0  0  0  0  0
    9.5235   -0.6083    0.0000 H   0  0  0  0  0
  1 13  1  0  0  0
  2 14  1  0  0  0
  3  8  1  0  0  0
  3 25  1  0  0  0
  4 10  1  0  0  0
  4 26  1  0  0  0
  5 11  2  0  0  0
  6  9  1  0  0  0
  6 11  1  0  0  0
  6 15  1  0  0  0
  7 10  1  0  0  0
  7 12  2  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 12 16  1  0  0  0
 12 17  1  0  0  0
 13 18  2  0  0  0
 13 19  1  0  0  0
 14 17  1  0  0  0
 14 20  2  0  0  0
 15 16  2  0  0  0
 15 21  1  0  0  0
 16 18  1  0  0  0
 17 22  2  0  0  0
 18 32  1  0  0  0
 19 21  2  0  0  0
 19 33  1  0  0  0
 20 23  1  0  0  0
 20 34  1  0  0  0
 21 35  1  0  0  0
 22 24  1  0  0  0
 22 36  1  0  0  0
 23 24  2  0  0  0
 23 37  1  0  0  0
 24 38  1  0  0  0
M  END
>  <ID>
291

>  <ID_CPDBAS_original>
551

>  <Chemical name>
Doxefazepam

>  <CAS_RN>
40762-15-0

>  <TD50_Rat>
NP

$$$$
5281855
 OpenBabel09110715422D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.3841    2.5472    0.0000 O   0  0  0  0  0
    2.8442   -2.5294    0.0000 O   0  0  0  0  0
    4.6102    3.5713    0.0000 O   0  0  0  0  0
    4.6102   -3.5672    0.0000 O   0  0  0  0  0
    6.3981    0.5229    0.0000 O   0  0  0  0  0
    2.8660   -0.4979    0.0000 O   0  0  0  0  0
    2.0000    1.0021    0.0000 O   0  0  0  0  0
    7.2622   -1.0221    0.0000 O   0  0  0  0  0
    6.3981   -0.5187    0.0000 C   0  0  0  0  0
    2.8660    0.5021    0.0000 C   0  0  0  0  0
    3.7160   -2.0394    0.0000 C   0  0  0  0  0
    5.5161    2.0505    0.0000 C   0  0  0  0  0
    4.6140    2.5713    0.0000 C   0  0  0  0  0
    4.6140   -2.5672    0.0000 C   0  0  0  0  0
    3.7321   -0.9979    0.0000 C   0  0  0  0  0
    5.4920    1.0367    0.0000 C   0  0  0  0  0
    4.5981    0.5021    0.0000 C   0  0  0  0  0
    4.5981   -0.4979    0.0000 C   0  0  0  0  0
    3.7321    1.0021    0.0000 C   0  0  0  0  0
    5.4920   -1.0326    0.0000 C   0  0  0  0  0
    3.7160    2.0436    0.0000 C   0  0  0  0  0
    5.5161   -2.0464    0.0000 C   0  0  0  0  0
    2.8371   -3.1493    0.0000 H   0  0  0  0  0
    6.3864    3.1672    0.0000 H   0  0  0  0  0
    5.1459   -3.8793    0.0000 H   0  0  0  0  0
    4.0720    3.8793    0.0000 H   0  0  0  0  0
    6.0567   -2.3500    0.0000 H   0  0  0  0  0
    3.1755    2.3473    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  1 24  1  0  0  0
  2 11  1  0  0  0
  2 23  1  0  0  0
  3 13  1  0  0  0
  3 26  1  0  0  0
  4 14  1  0  0  0
  4 25  1  0  0  0
  5  9  1  0  0  0
  5 16  1  0  0  0
  6 10  1  0  0  0
  6 15  1  0  0  0
  7 10  2  0  0  0
  8  9  2  0  0  0
  9 20  1  0  0  0
 10 19  1  0  0  0
 11 14  2  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 21  1  0  0  0
 14 22  1  0  0  0
 15 18  2  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 18 20  1  0  0  0
 19 21  2  0  0  0
 20 22  2  0  0  0
 21 28  1  0  0  0
 22 27  1  0  0  0
M  END
>  <ID>
292

>  <ID_CPDBAS_original>
557

>  <Chemical name>
Ellagic acid

>  <CAS_RN>
476-66-4

>  <TD50_Rat>
NP

$$$$
3048
 OpenBabel09110715422D

 27 31  0  0  0  0  0  0  0  0999 V2000
    9.1714   -0.6181    0.0000 Cl  0  0  0  0  0
    9.0287   -1.1506    0.0000 Cl  0  0  0  0  0
    6.6230   -1.8918    0.0000 Cl  0  0  0  0  0
    7.4586    1.2267    0.0000 Cl  0  0  0  0  0
    9.5816    0.1083    0.0000 Cl  0  0  0  0  0
    9.0208   -1.9848    0.0000 Cl  0  0  0  0  0
    2.0000   -0.9640    0.0000 O   0  0  0  0  0
    8.1716   -0.6356    0.0000 C   0  0  0  0  0
    7.3996   -1.2618    0.0000 C   0  0  0  0  0
    7.8161    0.2928    0.0000 C   0  0  0  0  0
    2.5004   -0.0977    0.0000 C   0  0  0  0  0
    3.0004   -0.9638    0.0000 C   0  0  0  0  0
    6.8233    0.2433    0.0000 C   0  0  0  0  0
    6.5644   -0.7226    0.0000 C   0  0  0  0  0
    4.9913    1.0022    0.0000 C   0  0  0  0  0
    4.7325    0.0362    0.0000 C   0  0  0  0  0
    4.2547    1.9848    0.0000 C   0  0  0  0  0
    8.3908   -1.2082    0.0000 C   0  0  0  0  0
    8.6477   -0.2493    0.0000 C   0  0  0  0  0
    2.0863    0.3637    0.0000 H   0  0  0  0  0
    3.1610   -1.5626    0.0000 H   0  0  0  0  0
    6.2765   -1.2717    0.0000 H   0  0  0  0  0
    6.9291    0.8542    0.0000 H   0  0  0  0  0
    4.7730   -0.5824    0.0000 H   0  0  0  0  0
    4.9985    0.3822    0.0000 H   0  0  0  0  0
    4.5725    2.5171    0.0000 H   0  0  0  0  0
    3.6416    2.0767    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  2  8  1  0  0  0
  3  9  1  0  0  0
  4 10  1  0  0  0
  5 19  1  0  0  0
  6 18  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 14  1  0  0  0
  9 18  1  0  0  0
 10 13  1  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 20  1  0  0  0
 12 16  1  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 23  1  0  0  0
 14 16  1  0  0  0
 14 22  1  0  0  0
 15 17  1  0  0  0
 15 25  1  0  0  0
 16 17  1  0  0  0
 16 24  1  0  0  0
 17 26  1  0  0  0
 17 27  1  0  0  0
 18 19  2  0  0  0
M  END
>  <ID>
293

>  <ID_CPDBAS_original>
561

>  <Chemical name>
Endrin

>  <CAS_RN>
72-20-8

>  <TD50_Rat>
NP

$$$$
7835
 OpenBabel09110715422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.1830    0.0000 Cl  0  0  0  0  0
    4.2321    0.6830    0.0000 O   0  0  0  0  0
    2.8660   -0.6830    0.0000 C   0  0  0  0  0
    3.7321   -0.1830    0.0000 C   0  0  0  0  0
    4.7321   -0.1830    0.0000 C   0  0  0  0  0
    2.4675   -1.1580    0.0000 H   0  0  0  0  0
    3.2646   -1.1580    0.0000 H   0  0  0  0  0
    3.2936    0.2554    0.0000 H   0  0  0  0  0
    4.8397   -0.7936    0.0000 H   0  0  0  0  0
    5.3147    0.0290    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
M  END
>  <ID>
294

>  <ID_CPDBAS_original>
566

>  <Chemical name>
Epichlorhydrin

>  <CAS_RN>
106-89-8

>  <TD50_Rat>
2.96

$$$$
7834
 OpenBabel09110715422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.2321    0.6830    0.0000 O   0  0  0  0  0
    2.8660   -0.6830    0.0000 C   0  0  0  0  0
    2.0000   -0.1830    0.0000 C   0  0  0  0  0
    3.7321   -0.1830    0.0000 C   0  0  0  0  0
    4.7321   -0.1830    0.0000 C   0  0  0  0  0
    2.4675   -1.1580    0.0000 H   0  0  0  0  0
    3.2646   -1.1580    0.0000 H   0  0  0  0  0
    2.3100    0.3539    0.0000 H   0  0  0  0  0
    1.4631    0.1270    0.0000 H   0  0  0  0  0
    1.6900   -0.7199    0.0000 H   0  0  0  0  0
    3.2936    0.2554    0.0000 H   0  0  0  0  0
    4.8397   -0.7936    0.0000 H   0  0  0  0  0
    5.3147    0.0290    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
M  END
>  <ID>
295

>  <ID_CPDBAS_original>
569

>  <Chemical name>
1,2-Epoxybutane

>  <CAS_RN>
106-88-7

>  <TD50_Rat>
220

$$$$
3261
 OpenBabel09110715422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.5391    0.0000 Cl  0  0  0  0  0
    5.8374   -1.8661    0.0000 N   0  0  0  0  0
    6.3374    0.3246    0.0000 N   0  0  0  0  0
    7.4235   -2.1525    0.0000 N   0  0  0  0  0
    6.9517   -3.0275    0.0000 N   0  0  0  0  0
    6.9609   -0.4573    0.0000 C   0  0  0  0  0
    5.3374    0.3246    0.0000 C   0  0  0  0  0
    6.7384   -1.4322    0.0000 C   0  0  0  0  0
    2.9544   -0.8375    0.0000 C   0  0  0  0  0
    4.9365   -1.4322    0.0000 C   0  0  0  0  0
    4.7139   -0.4573    0.0000 C   0  0  0  0  0
    4.9035    1.2255    0.0000 C   0  0  0  0  0
    5.9734   -2.8508    0.0000 C   0  0  0  0  0
    3.7234   -0.1349    0.0000 C   0  0  0  0  0
    3.1862   -1.8530    0.0000 C   0  0  0  0  0
    4.1839   -2.1524    0.0000 C   0  0  0  0  0
    5.4669    2.0518    0.0000 C   0  0  0  0  0
    3.9063    1.3003    0.0000 C   0  0  0  0  0
    3.4725    2.2012    0.0000 C   0  0  0  0  0
    5.0330    2.9527    0.0000 C   0  0  0  0  0
    4.0358    3.0275    0.0000 C   0  0  0  0  0
    7.5195   -0.7263    0.0000 H   0  0  0  0  0
    7.3475    0.0275    0.0000 H   0  0  0  0  0
    5.5260   -3.2800    0.0000 H   0  0  0  0  0
    3.5925    0.4711    0.0000 H   0  0  0  0  0
    2.7334   -2.2765    0.0000 H   0  0  0  0  0
    4.3288   -2.7552    0.0000 H   0  0  0  0  0
    3.5571    0.7880    0.0000 H   0  0  0  0  0
    6.0851    2.0054    0.0000 H   0  0  0  0  0
    2.8542    2.2476    0.0000 H   0  0  0  0  0
    5.3822    3.4650    0.0000 H   0  0  0  0  0
    3.7668    3.5861    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  2  8  1  0  0  0
  2 10  1  0  0  0
  2 13  1  0  0  0
  3  6  1  0  0  0
  3  7  2  0  0  0
  4  5  1  0  0  0
  4  8  2  0  0  0
  5 13  2  0  0  0
  6  8  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  9 14  2  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 14  1  0  0  0
 12 17  1  0  0  0
 12 18  2  0  0  0
 13 24  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 15 26  1  0  0  0
 16 27  1  0  0  0
 17 20  2  0  0  0
 17 29  1  0  0  0
 18 19  1  0  0  0
 18 28  1  0  0  0
 19 21  2  0  0  0
 19 30  1  0  0  0
 20 21  1  0  0  0
 20 31  1  0  0  0
 21 32  1  0  0  0
M  END
>  <ID>
296

>  <ID_CPDBAS_original>
572

>  <Chemical name>
Estazolam

>  <CAS_RN>
29975-16-4

>  <TD50_Rat>
NP

$$$$
31586
 OpenBabel09110715422D

102107  0  0  0  0  0  0  0  0999 V2000
   23.9557    0.8315    0.0000 Cl  0  0  0  0  0
   23.2414    4.2211    0.0000 Cl  0  0  0  0  0
    3.7436    0.3480    0.0000 Cl  0  0  0  0  0
    2.0000   -2.6453    0.0000 Cl  0  0  0  0  0
   16.4384    0.1323    0.0000 O   0  0  0  0  0
    9.7884   -4.1753    0.0000 O   0  0  0  0  0
   18.0847   -0.4058    0.0000 O   0  0  0  0  0
    8.9282   -2.6720    0.0000 O   0  0  0  0  0
   21.6415    2.1139    0.0000 N   0  0  0  0  0
    4.6000   -2.1553    0.0000 N   0  0  0  0  0
   23.2879    1.5758    0.0000 C   0  0  0  0  0
   22.9307    3.2706    0.0000 C   0  0  0  0  0
    3.7397   -0.6520    0.0000 C   0  0  0  0  0
    2.8679   -2.1486    0.0000 C   0  0  0  0  0
   21.9522    3.0644    0.0000 C   0  0  0  0  0
   22.3094    1.3696    0.0000 C   0  0  0  0  0
    3.7320   -2.6520    0.0000 C   0  0  0  0  0
    4.6038   -1.1553    0.0000 C   0  0  0  0  0
   17.7275    1.2890    0.0000 C   0  0  0  0  0
    8.0564   -4.1686    0.0000 C   0  0  0  0  0
   15.1815   -0.1230    0.0000 C   0  0  0  0  0
   15.1815   -1.1230    0.0000 C   0  0  0  0  0
   16.1277   -0.8182    0.0000 C   0  0  0  0  0
   15.1815   -2.1230    0.0000 C   0  0  0  0  0
   14.3154   -2.6230    0.0000 C   0  0  0  0  0
   13.4494   -2.1230    0.0000 C   0  0  0  0  0
   14.3154   -0.6230    0.0000 C   0  0  0  0  0
   16.7113   -1.6230    0.0000 C   0  0  0  0  0
   16.1277   -2.4277    0.0000 C   0  0  0  0  0
   13.4494   -1.1230    0.0000 C   0  0  0  0  0
   14.3315   -3.6645    0.0000 C   0  0  0  0  0
   13.4335   -4.1922    0.0000 C   0  0  0  0  0
   17.4169    0.3385    0.0000 C   0  0  0  0  0
    8.9243   -3.6720    0.0000 C   0  0  0  0  0
   10.6563   -3.6787    0.0000 C   0  0  0  0  0
   20.6630    1.9077    0.0000 C   0  0  0  0  0
    5.4641   -2.6586    0.0000 C   0  0  0  0  0
   18.7060    1.4952    0.0000 C   0  0  0  0  0
    7.1923   -3.6653    0.0000 C   0  0  0  0  0
   12.5314   -3.6714    0.0000 C   0  0  0  0  0
   12.5394   -2.6298    0.0000 C   0  0  0  0  0
   11.5960   -4.2211    0.0000 C   0  0  0  0  0
   10.6647   -2.5937    0.0000 C   0  0  0  0  0
   20.3524    0.9571    0.0000 C   0  0  0  0  0
   19.9952    2.6520    0.0000 C   0  0  0  0  0
    5.4602   -3.6586    0.0000 C   0  0  0  0  0
    6.3320   -2.1620    0.0000 C   0  0  0  0  0
   19.0167    2.4458    0.0000 C   0  0  0  0  0
   19.3739    0.7509    0.0000 C   0  0  0  0  0
    6.3243   -4.1620    0.0000 C   0  0  0  0  0
    7.1961   -2.6653    0.0000 C   0  0  0  0  0
   11.6126   -2.0657    0.0000 C   0  0  0  0  0
   22.9513    2.6510    0.0000 H   0  0  0  0  0
   23.5445    3.1833    0.0000 H   0  0  0  0  0
   23.8143    1.9034    0.0000 H   0  0  0  0  0
   23.0566    2.1511    0.0000 H   0  0  0  0  0
    3.5255   -1.2338    0.0000 H   0  0  0  0  0
    3.1296   -0.5420    0.0000 H   0  0  0  0  0
    2.4713   -1.6721    0.0000 H   0  0  0  0  0
    3.2683   -1.6752    0.0000 H   0  0  0  0  0
   22.5407    0.7943    0.0000 H   0  0  0  0  0
   21.7830    1.0419    0.0000 H   0  0  0  0  0
   21.3384    3.1518    0.0000 H   0  0  0  0  0
   21.9316    3.6841    0.0000 H   0  0  0  0  0
    4.8181   -0.5735    0.0000 H   0  0  0  0  0
    5.2140   -1.2653    0.0000 H   0  0  0  0  0
    4.1287   -3.1284    0.0000 H   0  0  0  0  0
    3.3317   -3.1254    0.0000 H   0  0  0  0  0
   17.7070    1.9087    0.0000 H   0  0  0  0  0
   17.1137    1.3764    0.0000 H   0  0  0  0  0
    7.6560   -4.6420    0.0000 H   0  0  0  0  0
    8.4530   -4.6451    0.0000 H   0  0  0  0  0
   14.5615   -0.1230    0.0000 H   0  0  0  0  0
   15.1815    0.4970    0.0000 H   0  0  0  0  0
   15.8015   -0.1230    0.0000 H   0  0  0  0  0
   16.7402   -0.7221    0.0000 H   0  0  0  0  0
   15.2661   -2.9185    0.0000 H   0  0  0  0  0
   15.0113   -3.0176    0.0000 H   0  0  0  0  0
   14.1422   -1.7230    0.0000 H   0  0  0  0  0
   14.7140   -0.1480    0.0000 H   0  0  0  0  0
   13.9169   -0.1480    0.0000 H   0  0  0  0  0
   17.1722   -2.0377    0.0000 H   0  0  0  0  0
   17.1722   -1.2082    0.0000 H   0  0  0  0  0
   16.6651   -2.7369    0.0000 H   0  0  0  0  0
   15.8767   -2.9946    0.0000 H   0  0  0  0  0
   13.2374   -0.5404    0.0000 H   0  0  0  0  0
   12.8388   -1.2306    0.0000 H   0  0  0  0  0
   14.9407   -3.5490    0.0000 H   0  0  0  0  0
   14.5495   -4.2449    0.0000 H   0  0  0  0  0
   13.0362   -4.6682    0.0000 H   0  0  0  0  0
   13.8344   -4.6651    0.0000 H   0  0  0  0  0
   11.5984   -4.8411    0.0000 H   0  0  0  0  0
   10.1314   -2.2775    0.0000 H   0  0  0  0  0
   20.1878    3.2413    0.0000 H   0  0  0  0  0
   20.7664    0.4957    0.0000 H   0  0  0  0  0
    4.9221   -3.9666    0.0000 H   0  0  0  0  0
    6.3344   -1.5420    0.0000 H   0  0  0  0  0
   18.6026    2.9072    0.0000 H   0  0  0  0  0
   19.1813    0.1616    0.0000 H   0  0  0  0  0
    6.3219   -4.7820    0.0000 H   0  0  0  0  0
    7.7342   -2.3574    0.0000 H   0  0  0  0  0
   11.6245   -1.4459    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  2 12  1  0  0  0
  3 13  1  0  0  0
  4 14  1  0  0  0
 23  5  1  1  0  0
  5 33  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7 33  2  0  0  0
  8 34  2  0  0  0
  9 15  1  0  0  0
  9 16  1  0  0  0
  9 36  1  0  0  0
 10 17  1  0  0  0
 10 18  1  0  0  0
 10 37  1  0  0  0
 11 16  1  0  0  0
 11 55  1  0  0  0
 11 56  1  0  0  0
 12 15  1  0  0  0
 12 53  1  0  0  0
 12 54  1  0  0  0
 13 18  1  0  0  0
 13 57  1  0  0  0
 13 58  1  0  0  0
 14 17  1  0  0  0
 14 59  1  0  0  0
 14 60  1  0  0  0
 15 63  1  0  0  0
 15 64  1  0  0  0
 16 61  1  0  0  0
 16 62  1  0  0  0
 17 67  1  0  0  0
 17 68  1  0  0  0
 18 65  1  0  0  0
 18 66  1  0  0  0
 19 33  1  0  0  0
 19 38  1  0  0  0
 19 69  1  0  0  0
 19 70  1  0  0  0
 20 34  1  0  0  0
 20 39  1  0  0  0
 20 71  1  0  0  0
 20 72  1  0  0  0
 22 21  1  1  0  0
 21 73  1  0  0  0
 21 74  1  0  0  0
 21 75  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 27  1  0  0  0
 23 28  1  0  0  0
 23 76  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 24 77  1  6  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 25 78  1  1  0  0
 26 30  1  0  0  0
 26 41  1  0  0  0
 26 79  1  6  0  0
 27 30  1  0  0  0
 27 80  1  0  0  0
 27 81  1  0  0  0
 28 29  1  0  0  0
 28 82  1  0  0  0
 28 83  1  0  0  0
 29 84  1  0  0  0
 29 85  1  0  0  0
 30 86  1  0  0  0
 30 87  1  0  0  0
 31 32  1  0  0  0
 31 88  1  0  0  0
 31 89  1  0  0  0
 32 40  1  0  0  0
 32 90  1  0  0  0
 32 91  1  0  0  0
 35 42  2  0  0  0
 35 43  1  0  0  0
 36 44  1  0  0  0
 36 45  2  0  0  0
 37 46  2  0  0  0
 37 47  1  0  0  0
 38 48  2  0  0  0
 38 49  1  0  0  0
 39 50  2  0  0  0
 39 51  1  0  0  0
 40 41  2  0  0  0
 40 42  1  0  0  0
 41 52  1  0  0  0
 42 92  1  0  0  0
 43 52  2  0  0  0
 43 93  1  0  0  0
 44 49  2  0  0  0
 44 95  1  0  0  0
 45 48  1  0  0  0
 45 94  1  0  0  0
 46 50  1  0  0  0
 46 96  1  0  0  0
 47 51  2  0  0  0
 47 97  1  0  0  0
 48 98  1  0  0  0
 49 99  1  0  0  0
 50100  1  0  0  0
 51101  1  0  0  0
 52102  1  0  0  0
M  END
>  <ID>
297

>  <ID_CPDBAS_original>
574

>  <Chemical name>
Estradiol mustard

>  <CAS_RN>
22966-79-6

>  <TD50_Rat>
NP

$$$$
5991
 OpenBabel09110715422D

 46 49  0  0  0  0  0  0  0  0999 V2000
    8.5677    1.8849    0.0000 O   0  0  0  0  0
    2.5357   -2.4238    0.0000 O   0  0  0  0  0
    7.9288    1.6286    0.0000 C   0  0  0  0  0
    7.9288    0.6286    0.0000 C   0  0  0  0  0
    8.8750    0.9333    0.0000 C   0  0  0  0  0
    7.9288   -0.3714    0.0000 C   0  0  0  0  0
    7.0628   -0.8714    0.0000 C   0  0  0  0  0
    6.1968   -0.3714    0.0000 C   0  0  0  0  0
    7.0628    1.1286    0.0000 C   0  0  0  0  0
    9.4586    0.1286    0.0000 C   0  0  0  0  0
    8.8750   -0.6762    0.0000 C   0  0  0  0  0
    6.1968    0.6286    0.0000 C   0  0  0  0  0
    7.0789   -1.9130    0.0000 C   0  0  0  0  0
    6.1808   -2.4407    0.0000 C   0  0  0  0  0
    3.4037   -1.9271    0.0000 C   0  0  0  0  0
    5.2787   -1.9199    0.0000 C   0  0  0  0  0
    5.2868   -0.8783    0.0000 C   0  0  0  0  0
    4.3433   -2.4696    0.0000 C   0  0  0  0  0
    3.4120   -0.8422    0.0000 C   0  0  0  0  0
    4.3599   -0.3142    0.0000 C   0  0  0  0  0
    9.6851    1.5197    0.0000 C   0  0  0  0  0
   10.4951    2.1061    0.0000 C   0  0  0  0  0
    8.9833    2.3449    0.0000 H   0  0  0  0  0
    2.0000   -2.1117    0.0000 H   0  0  0  0  0
    8.5488    1.6286    0.0000 H   0  0  0  0  0
    7.9288    2.2486    0.0000 H   0  0  0  0  0
    7.3088    1.6286    0.0000 H   0  0  0  0  0
    8.0135   -1.1670    0.0000 H   0  0  0  0  0
    7.7587   -1.2661    0.0000 H   0  0  0  0  0
    6.8896    0.0286    0.0000 H   0  0  0  0  0
    6.6643    1.6035    0.0000 H   0  0  0  0  0
    7.4613    1.6035    0.0000 H   0  0  0  0  0
    9.9195    0.5433    0.0000 H   0  0  0  0  0
    9.9195   -0.2862    0.0000 H   0  0  0  0  0
    9.4124   -0.9854    0.0000 H   0  0  0  0  0
    8.6240   -1.2431    0.0000 H   0  0  0  0  0
    5.5862    0.5209    0.0000 H   0  0  0  0  0
    5.9847    1.2112    0.0000 H   0  0  0  0  0
    7.6880   -1.7975    0.0000 H   0  0  0  0  0
    7.2969   -2.4934    0.0000 H   0  0  0  0  0
    6.5818   -2.9136    0.0000 H   0  0  0  0  0
    5.7835   -2.9167    0.0000 H   0  0  0  0  0
    4.3457   -3.0896    0.0000 H   0  0  0  0  0
    2.8787   -0.5260    0.0000 H   0  0  0  0  0
    4.3719    0.3057    0.0000 H   0  0  0  0  0
   10.9973    2.4696    0.0000 H   0  0  0  0  0
  5  1  1  1  0  0
  1 23  1  0  0  0
  2 15  1  0  0  0
  2 24  1  0  0  0
  4  3  1  1  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  9  1  0  0  0
  5 10  1  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 28  1  6  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  7 29  1  1  0  0
  8 12  1  0  0  0
  8 17  1  0  0  0
  8 30  1  6  0  0
  9 12  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 16  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 18  2  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 20  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
 21 22  3  0  0  0
 22 46  1  0  0  0
M  END
>  <ID>
298

>  <ID_CPDBAS_original>
576

>  <Chemical name>
Ethinyl estradiol

>  <CAS_RN>
57-63-6

>  <TD50_Rat>
0.2

$$$$
25674
 OpenBabel09110715422D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.8660   -1.2500    0.0000 S   0  0  0  0  0
    5.4641    1.2500    0.0000 O   0  0  0  0  0
    4.5981    2.7500    0.0000 O   0  0  0  0  0
    2.8660    1.7500    0.0000 N   0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0
    6.0010    1.5600    0.0000 H   0  0  0  0  0
    2.8660    2.3700    0.0000 H   0  0  0  0  0
    2.3291    1.4400    0.0000 H   0  0  0  0  0
    3.7321    1.8700    0.0000 H   0  0  0  0  0
    2.6540    0.3326    0.0000 H   0  0  0  0  0
    2.2554   -0.3577    0.0000 H   0  0  0  0  0
    1.7879   -1.1674    0.0000 H   0  0  0  0  0
    1.3894   -1.8577    0.0000 H   0  0  0  0  0
    3.9441   -0.3326    0.0000 H   0  0  0  0  0
    4.3426    0.3577    0.0000 H   0  0  0  0  0
    1.3800   -2.7500    0.0000 H   0  0  0  0  0
    2.0000   -3.3700    0.0000 H   0  0  0  0  0
    2.6200   -2.7500    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3 10  2  0  0  0
  5  4  1  6  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  8  1  0  0  0
  5 10  1  0  0  0
  5 14  1  0  0  0
  6  8  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7  9  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
M  END
>  <ID>
299

>  <ID_CPDBAS_original>
578

>  <Chemical name>
Ethionine (DL-ethionine)

>  <CAS_RN>
13073-35-3

>  <TD50_Rat>
4.97

$$$$
9013
 OpenBabel09110715422D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.8660   -2.1550    0.0000 O   0  0  0  0  0
    4.5981    1.8450    0.0000 O   0  0  0  0  0
    2.8660    1.8450    0.0000 N   0  0  0  0  0
    3.7321    3.3450    0.0000 N   0  0  0  0  0
    2.0000   -2.6550    0.0000 C   0  0  0  0  0
    2.0000   -3.6550    0.0000 C   0  0  0  0  0
    3.7321    2.3450    0.0000 C   0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0
    3.7321   -0.6550    0.0000 C   0  0  0  0  0
    2.0000   -0.6550    0.0000 C   0  0  0  0  0
    3.7321    0.3450    0.0000 C   0  0  0  0  0
    2.0000    0.3450    0.0000 C   0  0  0  0  0
    2.3291    2.1550    0.0000 H   0  0  0  0  0
    4.2690    3.6550    0.0000 H   0  0  0  0  0
    3.1951    3.6550    0.0000 H   0  0  0  0  0
    1.7879   -2.0724    0.0000 H   0  0  0  0  0
    1.3894   -2.7627    0.0000 H   0  0  0  0  0
    2.0000   -4.2750    0.0000 H   0  0  0  0  0
    2.6200   -3.6550    0.0000 H   0  0  0  0  0
    1.3800   -3.6550    0.0000 H   0  0  0  0  0
    1.4631   -0.9650    0.0000 H   0  0  0  0  0
    4.2690   -0.9650    0.0000 H   0  0  0  0  0
    1.4631    0.6550    0.0000 H   0  0  0  0  0
    4.2690    0.6550    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  8  1  0  0  0
  2  7  2  0  0  0
  3  7  1  0  0  0
  3  9  1  0  0  0
  3 14  1  0  0  0
  4  7  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  8 10  2  0  0  0
  8 11  1  0  0  0
  9 12  2  0  0  0
  9 13  1  0  0  0
 10 12  1  0  0  0
 10 23  1  0  0  0
 11 13  2  0  0  0
 11 22  1  0  0  0
 12 25  1  0  0  0
 13 24  1  0  0  0
M  END
>  <ID>
300

>  <ID_CPDBAS_original>
580

>  <Chemical name>
Dulcin	150-69-6

>  <CAS_RN>
150-69-6

>  <TD50_Rat>
537

$$$$
3293
 OpenBabel09110715422D

 35 36  0  0  0  0  0  0  0  0999 V2000
    7.3962    0.8341    0.0000 O   0  0  0  0  0
    3.8660   -1.1900    0.0000 N   0  0  0  0  0
    8.2641    0.3375    0.0000 C   0  0  0  0  0
    9.1282    0.8408    0.0000 C   0  0  0  0  0
    2.5000   -1.5560    0.0000 C   0  0  0  0  0
    2.0000   -0.6900    0.0000 C   0  0  0  0  0
    3.8660    1.8100    0.0000 C   0  0  0  0  0
    3.0000   -0.6900    0.0000 C   0  0  0  0  0
    3.8660    0.8100    0.0000 C   0  0  0  0  0
    3.0000    0.3100    0.0000 C   0  0  0  0  0
    6.5321    0.3308    0.0000 C   0  0  0  0  0
    4.7321   -0.6900    0.0000 C   0  0  0  0  0
    4.7321    0.3100    0.0000 C   0  0  0  0  0
    5.6260    0.8447    0.0000 C   0  0  0  0  0
    6.5321   -0.7108    0.0000 C   0  0  0  0  0
    5.6260   -1.2247    0.0000 C   0  0  0  0  0
    3.8660   -1.8100    0.0000 H   0  0  0  0  0
    8.6645   -0.1359    0.0000 H   0  0  0  0  0
    7.8674   -0.1390    0.0000 H   0  0  0  0  0
    9.4403    0.3051    0.0000 H   0  0  0  0  0
    8.8161    1.3766    0.0000 H   0  0  0  0  0
    9.6639    1.1529    0.0000 H   0  0  0  0  0
    2.0000   -0.0700    0.0000 H   0  0  0  0  0
    1.3800   -0.6900    0.0000 H   0  0  0  0  0
    2.0000   -1.3100    0.0000 H   0  0  0  0  0
    1.9631   -1.2460    0.0000 H   0  0  0  0  0
    2.1900   -2.0930    0.0000 H   0  0  0  0  0
    3.0369   -1.8660    0.0000 H   0  0  0  0  0
    3.8660    2.4300    0.0000 H   0  0  0  0  0
    3.2460    1.8100    0.0000 H   0  0  0  0  0
    4.4860    1.8100    0.0000 H   0  0  0  0  0
    2.4631    0.6200    0.0000 H   0  0  0  0  0
    5.6188    1.4646    0.0000 H   0  0  0  0  0
    7.0678   -1.0229    0.0000 H   0  0  0  0  0
    5.6188   -1.8446    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1 11  1  0  0  0
  2  8  1  0  0  0
  2 12  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  3 19  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  5  8  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  8  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7  9  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8 10  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 32  1  0  0  0
 11 14  2  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
M  END
>  <ID>
301

>  <ID_CPDBAS_original>
582

>  <Chemical name>
Ethoxyquin

>  <CAS_RN>
91-53-2

>  <TD50_Rat>
NP

$$$$
8821
 OpenBabel09110715422D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.7500    0.0000 O   0  0  0  0  0
    3.7321   -0.7500    0.0000 O   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    5.0656   -0.2249    0.0000 H   0  0  0  0  0
    5.8626   -0.2249    0.0000 H   0  0  0  0  0
    6.6401    0.2131    0.0000 H   0  0  0  0  0
    6.8671    1.0600    0.0000 H   0  0  0  0  0
    6.0201    1.2869    0.0000 H   0  0  0  0  0
    2.8660    1.3700    0.0000 H   0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0
    2.0000   -0.3700    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  2  5  2  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 13  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
M  END
>  <ID>
302

>  <ID_CPDBAS_original>
583

>  <Chemical name>
Ethyl acrylate

>  <CAS_RN>
140-88-5

>  <TD50_Rat>
119

$$$$
702
 OpenBabel09110715422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.2500    0.0000 O   0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0
    3.8015    0.7249    0.0000 H   0  0  0  0  0
    3.0044    0.7249    0.0000 H   0  0  0  0  0
    3.9590   -0.7869    0.0000 H   0  0  0  0  0
    4.8059   -0.5600    0.0000 H   0  0  0  0  0
    4.5790    0.2869    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
M  END
>  <ID>
303

>  <ID_CPDBAS_original>
584

>  <Chemical name>
Ethanol

>  <CAS_RN>
64-17-5

>  <TD50_Rat>
9110

$$$$
519246
 OpenBabel09110715422D

 17 16  0  0  0  0  0  0  0  0999 V2000
    3.7321   -0.7500    0.0000 O   0  5  0  0  0
    3.7321    0.2500    0.0000 N   0  3  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0
    2.4675    1.2249    0.0000 H   0  0  0  0  0
    3.2646    1.2249    0.0000 H   0  0  0  0  0
    5.8626   -0.2249    0.0000 H   0  0  0  0  0
    5.0656   -0.2249    0.0000 H   0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0
    2.3100   -0.2869    0.0000 H   0  0  0  0  0
    6.6401    0.2131    0.0000 H   0  0  0  0  0
    6.8671    1.0600    0.0000 H   0  0  0  0  0
    6.0201    1.2869    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
M  END
>  <ID>
304

>  <ID_CPDBAS_original>
585

>  <Chemical name>
Z-Ethyl-O,N,N-azoxyethane

>  <CAS_RN>
16301-26-1

>  <TD50_Rat>
0.022

$$$$
152160
 OpenBabel09110715422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.7321   -0.7500    0.0000 O   0  5  0  0  0
    3.7321    0.2500    0.0000 N   0  3  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    3.2646    1.2249    0.0000 H   0  0  0  0  0
    2.4675    1.2249    0.0000 H   0  0  0  0  0
    5.1541   -0.2869    0.0000 H   0  0  0  0  0
    6.0010   -0.0600    0.0000 H   0  0  0  0  0
    5.7741    0.7869    0.0000 H   0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0
    2.3100   -0.2869    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
M  END
>  <ID>
305

>  <ID_CPDBAS_original>
586

>  <Chemical name>
Z-Ethyl-O,N,N-azoxymethane

>  <CAS_RN>
57497-29-7

>  <TD50_Rat>
0.0189

$$$$
92185
 OpenBabel09110715422D

 20 19  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.7500    0.0000 S   0  0  0  0  0
    5.4641    0.7500    0.0000 O   0  0  0  0  0
    4.5981    2.2500    0.0000 O   0  0  0  0  0
    2.8660    1.2500    0.0000 N   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0
    2.8660    1.8700    0.0000 H   0  0  0  0  0
    2.3291    0.9400    0.0000 H   0  0  0  0  0
    3.7321    1.3700    0.0000 H   0  0  0  0  0
    4.3426   -0.1423    0.0000 H   0  0  0  0  0
    3.9441   -0.8326    0.0000 H   0  0  0  0  0
    3.0781   -2.3326    0.0000 H   0  0  0  0  0
    3.4766   -1.6423    0.0000 H   0  0  0  0  0
    1.6900   -1.7131    0.0000 H   0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0
    2.3100   -2.7869    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  9  2  0  0  0
  5  4  1  6  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 13  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
M  END
>  <ID>
306

>  <ID_CPDBAS_original>
588

>  <Chemical name>
S-Ethyl-l-cysteine

>  <CAS_RN>
2629-59-6

>  <TD50_Rat>
NP

$$$$
6295
 OpenBabel09110715422D

 40 41  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.7500    0.0000 Cl  0  0  0  0  0
    2.8660    2.2500    0.0000 Cl  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0
    3.7321   -3.2500    0.0000 C   0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0
    3.7321   -2.2500    0.0000 C   0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0
    2.8660    0.6300    0.0000 H   0  0  0  0  0
    3.7321    1.3700    0.0000 H   0  0  0  0  0
    7.8067    2.8577    0.0000 H   0  0  0  0  0
    7.4082    2.1674    0.0000 H   0  0  0  0  0
    4.3426   -3.1423    0.0000 H   0  0  0  0  0
    3.9441   -3.8326    0.0000 H   0  0  0  0  0
    2.5560   -3.2131    0.0000 H   0  0  0  0  0
    6.5762    3.7500    0.0000 H   0  0  0  0  0
    7.1962    4.3700    0.0000 H   0  0  0  0  0
    7.8162    3.7500    0.0000 H   0  0  0  0  0
    3.1760   -4.2869    0.0000 H   0  0  0  0  0
    2.3291   -4.0600    0.0000 H   0  0  0  0  0
    5.1350   -0.4400    0.0000 H   0  0  0  0  0
    2.3291   -0.4400    0.0000 H   0  0  0  0  0
    4.0611    2.5600    0.0000 H   0  0  0  0  0
    5.4641    0.1300    0.0000 H   0  0  0  0  0
    2.3291   -2.0600    0.0000 H   0  0  0  0  0
    5.4641    3.3700    0.0000 H   0  0  0  0  0
    6.8671    0.9400    0.0000 H   0  0  0  0  0
    5.1350   -2.0600    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  4 22  1  0  0  0
  5  7  1  0  0  0
  5 12  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6  8  1  0  0  0
  6 11  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8 27  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 13  1  0  0  0
  9 14  2  0  0  0
 10 15  1  0  0  0
 10 16  2  0  0  0
 11 19  2  0  0  0
 11 20  1  0  0  0
 12 17  2  0  0  0
 12 18  1  0  0  0
 13 20  2  0  0  0
 13 33  1  0  0  0
 14 19  1  0  0  0
 14 34  1  0  0  0
 15 18  2  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 39  1  0  0  0
 18 38  1  0  0  0
 19 37  1  0  0  0
 20 40  1  0  0  0
M  END
>  <ID>
307

>  <ID_CPDBAS_original>
589

>  <Chemical name>
Di(p-ethylphenyl)dichloroethane

>  <CAS_RN>
72-56-0

>  <TD50_Rat>
NP

$$$$
6501
 OpenBabel09110715422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    5.5981    1.0670    0.0000 O   0  0  0  0  0
    3.3660    1.9330    0.0000 O   0  0  0  0  0
    4.7321   -0.4330    0.0000 O   0  0  0  0  0
    6.4641    0.5670    0.0000 C   0  0  0  0  0
    7.3301    1.0670    0.0000 C   0  0  0  0  0
    2.0000    1.5670    0.0000 C   0  0  0  0  0
    2.8660    1.0670    0.0000 C   0  0  0  0  0
    3.8660    1.0670    0.0000 C   0  0  0  0  0
    4.7321    0.5670    0.0000 C   0  0  0  0  0
    2.8660    0.0670    0.0000 C   0  0  0  0  0
    3.7321   -0.4330    0.0000 C   0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0
    2.0000   -1.4330    0.0000 C   0  0  0  0  0
    3.7321   -1.4330    0.0000 C   0  0  0  0  0
    2.8660   -1.9330    0.0000 C   0  0  0  0  0
    6.8626    0.0920    0.0000 H   0  0  0  0  0
    6.0656    0.0920    0.0000 H   0  0  0  0  0
    7.0201    1.6039    0.0000 H   0  0  0  0  0
    7.8671    1.3770    0.0000 H   0  0  0  0  0
    7.6401    0.5301    0.0000 H   0  0  0  0  0
    2.3100    2.1039    0.0000 H   0  0  0  0  0
    1.4631    1.8770    0.0000 H   0  0  0  0  0
    1.6900    1.0301    0.0000 H   0  0  0  0  0
    4.3044    1.5054    0.0000 H   0  0  0  0  0
    4.2690   -0.1230    0.0000 H   0  0  0  0  0
    1.4631   -0.1230    0.0000 H   0  0  0  0  0
    4.2690   -1.7430    0.0000 H   0  0  0  0  0
    1.4631   -1.7430    0.0000 H   0  0  0  0  0
    2.8660   -2.5530    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  9  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  3  9  2  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 14  1  0  0  0
 11 25  1  0  0  0
 12 13  2  0  0  0
 12 26  1  0  0  0
 13 15  1  0  0  0
 13 28  1  0  0  0
 14 15  2  0  0  0
 14 27  1  0  0  0
 15 29  1  0  0  0
M  END
>  <ID>
308

>  <ID_CPDBAS_original>
591

>  <Chemical name>
Ethyl-3-methyl-3-phenylglycidate

>  <CAS_RN>
77-83-8

>  <TD50_Rat>
NP

$$$$
150736
 OpenBabel09110715422D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6942   -0.2266    0.0000 O   0  0  0  0  0
    4.5882    1.5521    0.0000 O   0  0  0  0  0
    6.3203    2.5521    0.0000 O   0  0  0  0  0
    4.3665   -2.2957    0.0000 O   0  0  0  0  0
    6.2633   -0.5357    0.0000 O   0  0  0  0  0
    6.5421   -2.2957    0.0000 O   0  0  0  0  0
    5.4543    1.0521    0.0000 C   0  0  0  0  0
    6.3203    1.5521    0.0000 C   0  0  0  0  0
    2.9511   -0.8958    0.0000 C   0  0  0  0  0
    2.0000   -0.5868    0.0000 C   0  0  0  0  0
    5.4543    0.0521    0.0000 C   0  0  0  0  0
    5.9543   -1.4867    0.0000 C   0  0  0  0  0
    4.6453   -0.5357    0.0000 C   0  0  0  0  0
    4.9543   -1.4867    0.0000 C   0  0  0  0  0
    4.5882    2.1721    0.0000 H   0  0  0  0  0
    6.8572    2.8621    0.0000 H   0  0  0  0  0
    4.6187   -2.8621    0.0000 H   0  0  0  0  0
    4.9173    0.7421    0.0000 H   0  0  0  0  0
    6.5324    0.9695    0.0000 H   0  0  0  0  0
    6.9309    1.6598    0.0000 H   0  0  0  0  0
    2.6600   -1.4432    0.0000 H   0  0  0  0  0
    3.4396   -1.2775    0.0000 H   0  0  0  0  0
    2.1916    0.0029    0.0000 H   0  0  0  0  0
    1.4103   -0.3952    0.0000 H   0  0  0  0  0
    1.8084   -1.1764    0.0000 H   0  0  0  0  0
    6.1671    0.4153    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  1 13  1  0  0  0
  7  2  1  1  0  0
  2 15  1  0  0  0
  3  8  1  0  0  0
  3 16  1  0  0  0
  4 14  1  0  0  0
  4 17  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6 12  2  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 18  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 11 13  1  0  0  0
 11 26  1  1  0  0
 12 14  1  0  0  0
 13 14  2  0  0  0
M  END
>  <ID>
309

>  <ID_CPDBAS_original>
595

>  <Chemical name>
3-O-Ethylascorbic acid

>  <CAS_RN>
86404-04-8

>  <TD50_Rat>
NP

$$$$
7500
 OpenBabel09110715422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.2500    0.0000 C   0  0  0  0  0
    3.7321    1.7500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0
    2.2554    1.1423    0.0000 H   0  0  0  0  0
    2.6540    1.8326    0.0000 H   0  0  0  0  0
    3.4221    2.2869    0.0000 H   0  0  0  0  0
    4.2690    2.0600    0.0000 H   0  0  0  0  0
    4.0421    1.2131    0.0000 H   0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  2 13  1  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
  4 14  1  0  0  0
  5  7  2  0  0  0
  5 15  1  0  0  0
  6  8  2  0  0  0
  6 16  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8 18  1  0  0  0
M  END
>  <ID>
310

>  <ID_CPDBAS_original>
596

>  <Chemical name>
Ethylbenzene

>  <CAS_RN>
100-41-4

>  <TD50_Rat>
4350

$$$$
6354
 OpenBabel09110715422D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.5000    0.4330    0.0000 O   0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0
    3.0000   -0.4330    0.0000 C   0  0  0  0  0
    1.4174   -0.2210    0.0000 H   0  0  0  0  0
    1.8923   -1.0436    0.0000 H   0  0  0  0  0
    3.1077   -1.0436    0.0000 H   0  0  0  0  0
    3.5826   -0.2210    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
M  END
>  <ID>
311

>  <ID_CPDBAS_original>
600

>  <Chemical name>
Ethylene oxide

>  <CAS_RN>
75-21-8

>  <TD50_Rat>
21.3

$$$$
2723650
 OpenBabel09110715422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.5691   -0.4314    0.0000 S   0  0  0  0  0
    2.8090   -0.7102    0.0000 N   0  0  0  0  0
    3.3090    0.8286    0.0000 N   0  0  0  0  0
    2.3090    0.8286    0.0000 C   0  0  0  0  0
    2.0000   -0.1224    0.0000 C   0  0  0  0  0
    3.6180   -0.1224    0.0000 C   0  0  0  0  0
    2.8090   -1.3302    0.0000 H   0  0  0  0  0
    3.6734    1.3302    0.0000 H   0  0  0  0  0
    2.3738    1.4452    0.0000 H   0  0  0  0  0
    1.7026    0.9575    0.0000 H   0  0  0  0  0
    1.4336    0.1297    0.0000 H   0  0  0  0  0
    1.6900   -0.6594    0.0000 H   0  0  0  0  0
  1  6  2  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
M  END
>  <ID>
312

>  <ID_CPDBAS_original>
601

>  <Chemical name>
Ethylene thiourea (ETU)

>  <CAS_RN>
96-45-7

>  <TD50_Rat>
8.13

$$$$
7833
 OpenBabel09110715422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.4646   -0.4330    0.0000 O   0  0  0  0  0
    2.0000    0.5670    0.0000 O   0  0  0  0  0
    3.0000    0.5670    0.0000 C   0  0  0  0  0
    5.5981    0.0670    0.0000 C   0  0  0  0  0
    5.5981   -0.9330    0.0000 C   0  0  0  0  0
    3.8660    0.0670    0.0000 C   0  0  0  0  0
    2.5000    1.4330    0.0000 C   0  0  0  0  0
    4.7321    0.5670    0.0000 C   0  0  0  0  0
    4.7321   -1.4330    0.0000 C   0  0  0  0  0
    3.8660   -0.9330    0.0000 C   0  0  0  0  0
    2.8395   -0.0319    0.0000 H   0  0  0  0  0
    5.9080    0.6040    0.0000 H   0  0  0  0  0
    5.9080   -1.4700    0.0000 H   0  0  0  0  0
    3.8660    0.6870    0.0000 H   0  0  0  0  0
    2.9749    1.8315    0.0000 H   0  0  0  0  0
    2.0251    1.8315    0.0000 H   0  0  0  0  0
    5.1306    1.0419    0.0000 H   0  0  0  0  0
    4.3335    1.0419    0.0000 H   0  0  0  0  0
    4.3335   -1.9080    0.0000 H   0  0  0  0  0
    5.1306   -1.9080    0.0000 H   0  0  0  0  0
    3.2554   -0.8254    0.0000 H   0  0  0  0  0
    3.6540   -1.5156    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4 12  1  0  0  0
  5  9  1  0  0  0
  5 13  1  0  0  0
  6  8  1  0  0  0
  6 10  1  0  0  0
  6 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
M  END
>  <ID>
313

>  <ID_CPDBAS_original>
604

>  <Chemical name>
4-Vinyl-1-cyclohexene diepoxide

>  <CAS_RN>
106-87-6

>  <TD50_Rat>
NP

$$$$
7720
 OpenBabel09110715422D

 27 26  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.5000    0.0000 O   0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  0  0  0
    2.0000    0.8100    0.0000 H   0  0  0  0  0
    4.2690    1.1200    0.0000 H   0  0  0  0  0
    3.8015    1.4749    0.0000 H   0  0  0  0  0
    3.0044    1.4749    0.0000 H   0  0  0  0  0
    4.7365    1.4749    0.0000 H   0  0  0  0  0
    5.5335    1.4749    0.0000 H   0  0  0  0  0
    5.6025    0.0251    0.0000 H   0  0  0  0  0
    6.3996    0.0251    0.0000 H   0  0  0  0  0
    4.4810   -1.0826    0.0000 H   0  0  0  0  0
    4.8796   -0.3923    0.0000 H   0  0  0  0  0
    7.2656    1.4749    0.0000 H   0  0  0  0  0
    6.4685    1.4749    0.0000 H   0  0  0  0  0
    3.0930   -0.4631    0.0000 H   0  0  0  0  0
    2.8660   -1.3100    0.0000 H   0  0  0  0  0
    3.7130   -1.5369    0.0000 H   0  0  0  0  0
    7.4231   -0.0369    0.0000 H   0  0  0  0  0
    8.2700    0.1900    0.0000 H   0  0  0  0  0
    8.0431    1.0369    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1 10  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  6  1  0  0  0
  2 11  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5  7  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  8  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  9  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
M  END
>  <ID>
314

>  <ID_CPDBAS_original>
605

>  <Chemical name>
2-Ethylhexanol

>  <CAS_RN>
104-76-7

>  <TD50_Rat>
NP

$$$$
7641
 OpenBabel09110715422D

 68 67  0  0  0  0  0  0  0  0999 V2000
   13.2583    0.2500    0.0000 O   0  0  0  0  0
    7.1962   -0.2500    0.0000 O   0  0  0  0  0
   12.3923   -1.2500    0.0000 O   0  0  0  0  0
    8.0622    1.2500    0.0000 O   0  0  0  0  0
   14.9904    0.2500    0.0000 C   0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0
   14.1244   -0.2500    0.0000 C   0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
   15.8564   -0.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
   16.7224    0.2500    0.0000 C   0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0
   10.6603   -0.2500    0.0000 C   0  0  0  0  0
   14.9904    1.2500    0.0000 C   0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0
   17.5885   -0.2500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
   11.5263    0.2500    0.0000 C   0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0
   15.8564    1.7500    0.0000 C   0  0  0  0  0
   18.4545    0.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0
   12.3923   -0.2500    0.0000 C   0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0
   15.5273    0.5600    0.0000 H   0  0  0  0  0
    5.4641    0.3700    0.0000 H   0  0  0  0  0
   14.5229   -0.7249    0.0000 H   0  0  0  0  0
   13.7258   -0.7249    0.0000 H   0  0  0  0  0
    5.9316    0.7249    0.0000 H   0  0  0  0  0
    6.7287    0.7249    0.0000 H   0  0  0  0  0
   16.2549   -0.7249    0.0000 H   0  0  0  0  0
   15.4579   -0.7249    0.0000 H   0  0  0  0  0
    4.1995    0.7249    0.0000 H   0  0  0  0  0
    4.9966    0.7249    0.0000 H   0  0  0  0  0
   17.1210    0.7249    0.0000 H   0  0  0  0  0
    3.3335   -0.7249    0.0000 H   0  0  0  0  0
    4.1306   -0.7249    0.0000 H   0  0  0  0  0
   16.3239    0.7249    0.0000 H   0  0  0  0  0
   10.1928    0.7249    0.0000 H   0  0  0  0  0
    9.3957    0.7249    0.0000 H   0  0  0  0  0
   10.2617   -0.7249    0.0000 H   0  0  0  0  0
   11.0588   -0.7249    0.0000 H   0  0  0  0  0
    6.0747   -1.1423    0.0000 H   0  0  0  0  0
    5.6762   -1.8326    0.0000 H   0  0  0  0  0
   14.3798    1.1423    0.0000 H   0  0  0  0  0
   14.7783    1.8326    0.0000 H   0  0  0  0  0
   17.1899   -0.7249    0.0000 H   0  0  0  0  0
   17.9870   -0.7249    0.0000 H   0  0  0  0  0
    3.2646    0.7249    0.0000 H   0  0  0  0  0
    2.4675    0.7249    0.0000 H   0  0  0  0  0
   11.1278    0.7249    0.0000 H   0  0  0  0  0
   11.9248    0.7249    0.0000 H   0  0  0  0  0
    9.3267   -0.7249    0.0000 H   0  0  0  0  0
    8.5297   -0.7249    0.0000 H   0  0  0  0  0
   16.1664    1.2131    0.0000 H   0  0  0  0  0
   16.3933    2.0600    0.0000 H   0  0  0  0  0
   15.5464    2.2869    0.0000 H   0  0  0  0  0
    4.9081   -2.2869    0.0000 H   0  0  0  0  0
    4.0611   -2.0600    0.0000 H   0  0  0  0  0
    4.2881   -1.2131    0.0000 H   0  0  0  0  0
   18.1445    0.7869    0.0000 H   0  0  0  0  0
   18.9914    0.5600    0.0000 H   0  0  0  0  0
   18.7645   -0.2869    0.0000 H   0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 25  1  0  0  0
  2  8  1  0  0  0
  2 26  1  0  0  0
  3 25  2  0  0  0
  4 26  2  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  5 15  1  0  0  0
  5 27  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
  6 16  1  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 11  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 12  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 18  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 17  1  0  0  0
 12 37  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 19  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 22  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 21  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 23  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 24  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 25  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 26  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 60  1  0  0  0
 21 61  1  0  0  0
 21 62  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 23 63  1  0  0  0
 23 64  1  0  0  0
 23 65  1  0  0  0
 24 66  1  0  0  0
 24 67  1  0  0  0
 24 68  1  0  0  0
M  END
>  <ID>
315

>  <ID_CPDBAS_original>
606

>  <Chemical name>
Di(2-ethylhexyl)adipate

>  <CAS_RN>
103-23-1

>  <TD50_Rat>
NP

$$$$
8343
 OpenBabel09110715422D

 66 66  0  0  0  0  0  0  0  0999 V2000
   10.6603   -0.5000    0.0000 O   0  0  0  0  0
    7.1962   -2.5000    0.0000 O   0  0  0  0  0
    8.9282   -0.5000    0.0000 O   0  0  0  0  0
    8.0622   -1.0000    0.0000 O   0  0  0  0  0
   11.5263    1.0000    0.0000 C   0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0
   10.6603    0.5000    0.0000 C   0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0
   11.5263    2.0000    0.0000 C   0  0  0  0  0
    3.7321   -2.5000    0.0000 C   0  0  0  0  0
   12.3923    2.5000    0.0000 C   0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0
   12.3923    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0
   12.3923    3.5000    0.0000 C   0  0  0  0  0
   13.2583    1.0000    0.0000 C   0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0
   13.2583    4.0000    0.0000 C   0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0
    9.7942   -1.0000    0.0000 C   0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0
    9.7942   -2.0000    0.0000 C   0  0  0  0  0
   10.6603   -2.5000    0.0000 C   0  0  0  0  0
    8.9282   -3.5000    0.0000 C   0  0  0  0  0
   10.6603   -3.5000    0.0000 C   0  0  0  0  0
    9.7942   -4.0000    0.0000 C   0  0  0  0  0
   12.0632    1.3100    0.0000 H   0  0  0  0  0
    5.4641   -1.8800    0.0000 H   0  0  0  0  0
   10.0497    0.3923    0.0000 H   0  0  0  0  0
   10.4482    1.0826    0.0000 H   0  0  0  0  0
    5.9316   -1.5251    0.0000 H   0  0  0  0  0
    6.7287   -1.5251    0.0000 H   0  0  0  0  0
    4.1995   -1.5251    0.0000 H   0  0  0  0  0
    4.9966   -1.5251    0.0000 H   0  0  0  0  0
   10.9157    1.8923    0.0000 H   0  0  0  0  0
   11.3142    2.5826    0.0000 H   0  0  0  0  0
   13.0029    2.6077    0.0000 H   0  0  0  0  0
   12.6044    1.9174    0.0000 H   0  0  0  0  0
    4.1306   -2.9749    0.0000 H   0  0  0  0  0
    3.3335   -2.9749    0.0000 H   0  0  0  0  0
    5.6762   -4.0826    0.0000 H   0  0  0  0  0
    6.0747   -3.3923    0.0000 H   0  0  0  0  0
   11.9938    0.0251    0.0000 H   0  0  0  0  0
   12.7908    0.0251    0.0000 H   0  0  0  0  0
   11.7817    3.3923    0.0000 H   0  0  0  0  0
   12.1803    4.0826    0.0000 H   0  0  0  0  0
    2.4675   -1.5251    0.0000 H   0  0  0  0  0
    3.2646   -1.5251    0.0000 H   0  0  0  0  0
   12.9483    1.5369    0.0000 H   0  0  0  0  0
   13.7953    1.3100    0.0000 H   0  0  0  0  0
   13.5683    0.4631    0.0000 H   0  0  0  0  0
    4.9081   -4.5369    0.0000 H   0  0  0  0  0
    4.0611   -4.3100    0.0000 H   0  0  0  0  0
    4.2881   -3.4631    0.0000 H   0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0
    1.6900   -1.9631    0.0000 H   0  0  0  0  0
   12.9483    4.5369    0.0000 H   0  0  0  0  0
   13.7953    4.3100    0.0000 H   0  0  0  0  0
   13.5683    3.4631    0.0000 H   0  0  0  0  0
    2.3100   -3.0369    0.0000 H   0  0  0  0  0
   11.1972   -2.1900    0.0000 H   0  0  0  0  0
    8.3913   -3.8100    0.0000 H   0  0  0  0  0
   11.1972   -3.8100    0.0000 H   0  0  0  0  0
    9.7942   -4.6200    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 22  1  0  0  0
  2  8  1  0  0  0
  2 21  1  0  0  0
  3 22  2  0  0  0
  4 21  2  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  5 14  1  0  0  0
  5 29  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
  6 13  1  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 12  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 15  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 16  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 18  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 17  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 20  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 19  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 59  1  0  0  0
 19 60  1  0  0  0
 19 61  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 20 62  1  0  0  0
 21 23  1  0  0  0
 22 24  1  0  0  0
 23 24  1  0  0  0
 23 26  2  0  0  0
 24 25  2  0  0  0
 25 27  1  0  0  0
 25 63  1  0  0  0
 26 28  1  0  0  0
 26 64  1  0  0  0
 27 28  2  0  0  0
 27 65  1  0  0  0
 28 66  1  0  0  0
M  END
>  <ID>
316

>  <ID_CPDBAS_original>
607

>  <Chemical name>
Di(2-ethylhexyl) phthalate

>  <CAS_RN>
117-81-7

>  <TD50_Rat>
716

$$$$
124535
 OpenBabel09110715422D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.5000    0.0000 O   0  0  0  0  0
    7.7331    1.5000    0.0000 O   0  0  0  0  0
    6.0010   -1.5000    0.0000 O   0  0  0  0  0
    6.8671   -0.0000    0.0000 N   0  0  0  0  0
    5.1350   -0.0000    0.0000 N   0  0  0  0  0
    6.8671    1.0000    0.0000 N   0  0  0  0  0
    3.4030   -0.0000    0.0000 C   0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0
    7.7331   -0.5000    0.0000 C   0  0  0  0  0
    8.5991   -0.0000    0.0000 C   0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.1900    0.0000 H   0  0  0  0  0
    5.1350    0.6200    0.0000 H   0  0  0  0  0
    3.8015    0.4749    0.0000 H   0  0  0  0  0
    3.0044    0.4749    0.0000 H   0  0  0  0  0
    3.8705   -0.9749    0.0000 H   0  0  0  0  0
    4.6675   -0.9749    0.0000 H   0  0  0  0  0
    8.1316   -0.9749    0.0000 H   0  0  0  0  0
    7.3346   -0.9749    0.0000 H   0  0  0  0  0
    8.9091   -0.5369    0.0000 H   0  0  0  0  0
    9.1360    0.3100    0.0000 H   0  0  0  0  0
    8.2891    0.5369    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 12  1  0  0  0
  2  6  2  0  0  0
  3 11  2  0  0  0
  4  6  1  0  0  0
  4  9  1  0  0  0
  4 11  1  0  0  0
  5  8  1  0  0  0
  5 11  1  0  0  0
  5 13  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
M  END
>  <ID>
317

>  <ID_CPDBAS_original>
609

>  <Chemical name>
1-Ethylnitroso-3-(2-hydroxyethyl)-urea

>  <CAS_RN>
96724-44-6

>  <TD50_Rat>
0.522

$$$$
154041
 OpenBabel09110715422D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.5000    0.0000 O   0  0  0  0  0
    4.5981   -1.5000    0.0000 O   0  0  0  0  0
    7.1962    1.0000    0.0000 O   0  0  0  0  0
    3.7321    0.0000    0.0000 N   0  0  0  0  0
    5.4641    0.0000    0.0000 N   0  0  0  0  0
    3.7321    1.0000    0.0000 N   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0
    5.4641    0.6200    0.0000 H   0  0  0  0  0
    2.4675   -0.9749    0.0000 H   0  0  0  0  0
    3.2646   -0.9749    0.0000 H   0  0  0  0  0
    5.9316   -0.9749    0.0000 H   0  0  0  0  0
    6.7287   -0.9749    0.0000 H   0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0
    7.7522   -1.0369    0.0000 H   0  0  0  0  0
    8.5991   -0.8100    0.0000 H   0  0  0  0  0
    8.3722    0.0369    0.0000 H   0  0  0  0  0
  1  6  2  0  0  0
  2 11  2  0  0  0
  3 12  2  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4 11  1  0  0  0
  5  8  1  0  0  0
  5 11  1  0  0  0
  5 13  1  0  0  0
  7  9  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8 12  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 12  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
M  END
>  <ID>
318

>  <ID_CPDBAS_original>
610

>  <Chemical name>
1-Ethylnitroso-3-(2-oxopropyl)-urea

>  <CAS_RN>
110559-84-7

>  <TD50_Rat>
0.181

$$$$
93203
 OpenBabel09110715422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.5981   -1.2500    0.0000 O   0  0  0  0  0
    3.7321    0.2500    0.0000 N   0  0  0  0  0
    3.7321   -0.7500    0.0000 N   0  0  0  0  0
    5.4641    1.2500    0.0000 N   0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0
    3.2646    1.2249    0.0000 H   0  0  0  0  0
    2.4675    1.2249    0.0000 H   0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0
    2.3100   -0.2869    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  7  1  0  0  0
  4  7  3  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
M  END
>  <ID>
319

>  <ID_CPDBAS_original>
611

>  <Chemical name>
Ethylnitrosocyanamide

>  <CAS_RN>
38434-77-4

>  <TD50_Rat>
3.68

$$$$
72060
 OpenBabel09110715422D

 29 29  0  0  0  0  0  0  0  0999 V2000
    5.4641    1.3450    0.0000 O   0  0  0  0  0
    4.5981   -0.1550    0.0000 O   0  0  0  0  0
    3.7321    1.3450    0.0000 N   0  0  0  0  0
    4.5981    2.8450    0.0000 N   0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0
    2.0000    0.3450    0.0000 C   0  0  0  0  0
    2.0000    1.3450    0.0000 C   0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  0  0  0
    3.7321    0.3450    0.0000 C   0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0
    3.7321   -1.6550    0.0000 C   0  0  0  0  0
    2.0000   -2.6550    0.0000 C   0  0  0  0  0
    3.7321   -2.6550    0.0000 C   0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0
    3.1951    1.6550    0.0000 H   0  0  0  0  0
    5.1350    3.1550    0.0000 H   0  0  0  0  0
    4.0611    3.1550    0.0000 H   0  0  0  0  0
    2.8660    0.4650    0.0000 H   0  0  0  0  0
    1.3894    0.4527    0.0000 H   0  0  0  0  0
    1.7879   -0.2376    0.0000 H   0  0  0  0  0
    2.0000    1.9650    0.0000 H   0  0  0  0  0
    1.3800    1.3450    0.0000 H   0  0  0  0  0
    2.6200    1.3450    0.0000 H   0  0  0  0  0
    4.2690   -1.3450    0.0000 H   0  0  0  0  0
    1.4631   -1.3450    0.0000 H   0  0  0  0  0
    4.2690   -2.9650    0.0000 H   0  0  0  0  0
    1.4631   -2.9650    0.0000 H   0  0  0  0  0
    2.8660   -3.7750    0.0000 H   0  0  0  0  0
  1  8  2  0  0  0
  2  9  2  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  3 16  1  0  0  0
  4  8  1  0  0  0
  4 17  1  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  2  0  0  0
 11 26  1  0  0  0
 12 14  1  0  0  0
 12 25  1  0  0  0
 13 15  1  0  0  0
 13 28  1  0  0  0
 14 15  2  0  0  0
 14 27  1  0  0  0
 15 29  1  0  0  0
M  END
>  <ID>
320

>  <ID_CPDBAS_original>
612

>  <Chemical name>
Ethylphenylacetylurea

>  <CAS_RN>
90-49-3

>  <TD50_Rat>
NP

$$$$
9270
 OpenBabel09110715422D

 60 63  0  0  0  0  0  0  0  0999 V2000
   10.8814    1.0413    0.0000 O   0  0  0  0  0
    3.7320   -2.9022    0.0000 O   0  0  0  0  0
   11.8970   -0.3618    0.0000 O   0  0  0  0  0
    2.8718   -1.3989    0.0000 O   0  0  0  0  0
    9.1251    1.1501    0.0000 C   0  0  0  0  0
   12.6042    1.2193    0.0000 C   0  0  0  0  0
    2.0000   -2.8955    0.0000 C   0  0  0  0  0
    9.1251    0.1501    0.0000 C   0  0  0  0  0
   10.0713    0.4549    0.0000 C   0  0  0  0  0
    9.1251   -0.8499    0.0000 C   0  0  0  0  0
    7.3931   -0.8499    0.0000 C   0  0  0  0  0
    8.2591   -1.3499    0.0000 C   0  0  0  0  0
    6.4831   -1.3567    0.0000 C   0  0  0  0  0
    4.6000   -2.4055    0.0000 C   0  0  0  0  0
    8.2591    0.6501    0.0000 C   0  0  0  0  0
   10.6550   -0.3499    0.0000 C   0  0  0  0  0
    7.3931    0.1501    0.0000 C   0  0  0  0  0
   10.0713   -1.1546    0.0000 C   0  0  0  0  0
    5.5562   -0.7926    0.0000 C   0  0  0  0  0
    4.6083   -1.3206    0.0000 C   0  0  0  0  0
    8.2752   -2.3914    0.0000 C   0  0  0  0  0
    7.3771   -2.9191    0.0000 C   0  0  0  0  0
   11.7942    0.6329    0.0000 C   0  0  0  0  0
    2.8679   -2.3989    0.0000 C   0  0  0  0  0
    6.4750   -2.3983    0.0000 C   0  0  0  0  0
    5.5396   -2.9480    0.0000 C   0  0  0  0  0
    9.7640    1.4065    0.0000 C   0  0  0  0  0
    9.4566    2.3580    0.0000 C   0  0  0  0  0
    8.5051    1.1501    0.0000 H   0  0  0  0  0
    9.1251    1.7701    0.0000 H   0  0  0  0  0
    9.7451    1.1501    0.0000 H   0  0  0  0  0
   12.2407    1.7215    0.0000 H   0  0  0  0  0
   13.1065    1.5829    0.0000 H   0  0  0  0  0
   12.9678    0.7171    0.0000 H   0  0  0  0  0
    1.6921   -2.3574    0.0000 H   0  0  0  0  0
    1.4619   -3.2034    0.0000 H   0  0  0  0  0
    2.3079   -3.4336    0.0000 H   0  0  0  0  0
    9.2098   -1.6454    0.0000 H   0  0  0  0  0
    8.0859   -0.4499    0.0000 H   0  0  0  0  0
    8.9550   -1.7445    0.0000 H   0  0  0  0  0
    6.4985   -0.5569    0.0000 H   0  0  0  0  0
    4.0648   -2.0924    0.0000 H   0  0  0  0  0
    8.6576    1.1251    0.0000 H   0  0  0  0  0
    7.8606    1.1251    0.0000 H   0  0  0  0  0
   11.1158   -0.7646    0.0000 H   0  0  0  0  0
   11.1158    0.0649    0.0000 H   0  0  0  0  0
    7.1810    0.7327    0.0000 H   0  0  0  0  0
    6.7825    0.0425    0.0000 H   0  0  0  0  0
    9.8203   -1.7215    0.0000 H   0  0  0  0  0
   10.6087   -1.4638    0.0000 H   0  0  0  0  0
    5.1663   -0.3106    0.0000 H   0  0  0  0  0
    5.9644   -0.3260    0.0000 H   0  0  0  0  0
    4.4038   -0.7353    0.0000 H   0  0  0  0  0
    3.9967   -1.4220    0.0000 H   0  0  0  0  0
    8.4932   -2.9718    0.0000 H   0  0  0  0  0
    8.8843   -2.2759    0.0000 H   0  0  0  0  0
    6.9798   -3.3951    0.0000 H   0  0  0  0  0
    7.7781   -3.3920    0.0000 H   0  0  0  0  0
    5.5420   -3.5680    0.0000 H   0  0  0  0  0
    9.2660    2.9480    0.0000 H   0  0  0  0  0
  9  1  1  1  0  0
  1 23  1  0  0  0
 14  2  1  1  0  0
  2 24  1  0  0  0
  3 23  2  0  0  0
  4 24  2  0  0  0
  8  5  1  1  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6 23  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 24  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 27  1  0  0  0
 10 12  1  0  0  0
 10 18  1  0  0  0
 10 38  1  6  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 17  1  0  0  0
 11 39  1  6  0  0
 12 21  1  0  0  0
 12 40  1  1  0  0
 13 19  1  0  0  0
 13 25  1  0  0  0
 13 41  1  1  0  0
 14 20  1  0  0  0
 14 26  1  0  0  0
 14 42  1  0  0  0
 15 17  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 18  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 25  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 25 26  2  0  0  0
 26 59  1  0  0  0
 27 28  3  0  0  0
 28 60  1  0  0  0
M  END
>  <ID>
321

>  <ID_CPDBAS_original>
614

>  <Chemical name>
Ethynodiol diacetate

>  <CAS_RN>
297-76-7

>  <TD50_Rat>
NP

$$$$
3308
 OpenBabel09110715422D

 42 44  0  0  0  0  0  0  0  0999 V2000
    9.3478    1.2147    0.0000 O   0  0  0  0  0
    7.6255   -0.6113    0.0000 O   0  0  0  0  0
    8.8317   -0.4387    0.0000 O   0  0  0  0  0
    5.0981    0.5129    0.0000 N   0  0  0  0  0
    6.7033    1.1330    0.0000 C   0  0  0  0  0
    7.6579    0.8350    0.0000 C   0  0  0  0  0
    2.9757    1.1119    0.0000 C   0  0  0  0  0
    7.4387    1.8107    0.0000 C   0  0  0  0  0
    2.0000    1.3311    0.0000 C   0  0  0  0  0
    6.9225    0.1573    0.0000 C   0  0  0  0  0
    7.3036   -1.6020    0.0000 C   0  0  0  0  0
    6.2831   -1.8107    0.0000 C   0  0  0  0  0
    8.6125    0.5370    0.0000 C   0  0  0  0  0
    5.9071   -0.0749    0.0000 C   0  0  0  0  0
    4.2891   -0.0749    0.0000 C   0  0  0  0  0
    3.2737    0.1573    0.0000 C   0  0  0  0  0
    5.5981   -1.0260    0.0000 C   0  0  0  0  0
    4.5981   -1.0260    0.0000 C   0  0  0  0  0
    2.5707   -0.6113    0.0000 C   0  0  0  0  0
    3.9131   -1.8107    0.0000 C   0  0  0  0  0
    2.8926   -1.6020    0.0000 C   0  0  0  0  0
    9.9396    1.0299    0.0000 H   0  0  0  0  0
    5.0981    1.1329    0.0000 H   0  0  0  0  0
    6.1312    0.8941    0.0000 H   0  0  0  0  0
    6.3687    1.6550    0.0000 H   0  0  0  0  0
    7.1649    1.2111    0.0000 H   0  0  0  0  0
    7.9426    1.3858    0.0000 H   0  0  0  0  0
    3.0045    1.7312    0.0000 H   0  0  0  0  0
    3.5906    1.1911    0.0000 H   0  0  0  0  0
    7.8588    1.3548    0.0000 H   0  0  0  0  0
    7.8946    2.2309    0.0000 H   0  0  0  0  0
    7.0185    2.2666    0.0000 H   0  0  0  0  0
    2.1359    1.9360    0.0000 H   0  0  0  0  0
    1.8641    0.7262    0.0000 H   0  0  0  0  0
    1.3951    1.4670    0.0000 H   0  0  0  0  0
    7.9173   -1.6899    0.0000 H   0  0  0  0  0
    7.3220   -2.2217    0.0000 H   0  0  0  0  0
    6.5094   -2.3879    0.0000 H   0  0  0  0  0
    5.7531   -2.1325    0.0000 H   0  0  0  0  0
    1.9648   -0.4801    0.0000 H   0  0  0  0  0
    4.1115   -2.3981    0.0000 H   0  0  0  0  0
    2.4795   -2.0643    0.0000 H   0  0  0  0  0
  1 13  1  0  0  0
  1 22  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3 13  2  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  4 23  1  0  0  0
  5  8  1  0  0  0
  5 10  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6 10  1  0  0  0
  6 13  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7  9  1  0  0  0
  7 16  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 17  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 14 17  2  0  0  0
 15 16  2  0  0  0
 15 18  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 18 20  2  0  0  0
 19 21  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
M  END
>  <ID>
322

>  <ID_CPDBAS_original>
615

>  <Chemical name>
Etodolac

>  <CAS_RN>
41340-25-4

>  <TD50_Rat>
NP

$$$$
3314
 OpenBabel09110715422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.2690    2.0000    0.0000 O   0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0
    6.8671   -2.5000    0.0000 C   0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0
    6.6116   -1.1077    0.0000 H   0  0  0  0  0
    6.2131   -0.4174    0.0000 H   0  0  0  0  0
    5.6719    2.8100    0.0000 H   0  0  0  0  0
    4.8250    3.0369    0.0000 H   0  0  0  0  0
    5.4450    1.9631    0.0000 H   0  0  0  0  0
    5.4641   -2.3100    0.0000 H   0  0  0  0  0
    6.8671   -3.1200    0.0000 H   0  0  0  0  0
    7.4040   -2.1900    0.0000 H   0  0  0  0  0
    5.6719    0.8100    0.0000 H   0  0  0  0  0
    2.8660   -0.8100    0.0000 H   0  0  0  0  0
    4.2690   -1.6200    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  7  1  0  0  0
  2  8  1  0  0  0
  2 13  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  3 14  1  0  0  0
  3 15  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  4 18  1  0  0  0
  5  6  2  0  0  0
  5 19  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 22  1  0  0  0
 11 12  2  0  0  0
 11 23  1  0  0  0
 12 24  1  0  0  0
M  END
>  <ID>
323

>  <ID_CPDBAS_original>
617

>  <Chemical name>
Eugenol

>  <CAS_RN>
97-53-0

>  <TD50_Rat>
NP

$$$$
3346
 OpenBabel09110715422D

 31 31  0  0  0  0  0  0  0  0999 V2000
    3.7321   -2.7500    0.0000 S   0  0  0  0  0
    5.0981    0.8840    0.0000 S   0  0  0  0  0
    4.5981    1.7500    0.0000 P   0  0  0  0  0
    4.0981    2.6160    0.0000 O   0  0  0  0  0
    5.4641    2.2500    0.0000 O   0  0  0  0  0
    3.7321    1.2500    0.0000 O   0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0
    3.0981    2.6160    0.0000 C   0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0
    4.9081   -2.7131    0.0000 H   0  0  0  0  0
    5.1350   -3.5600    0.0000 H   0  0  0  0  0
    4.2881   -3.7869    0.0000 H   0  0  0  0  0
    3.0981    1.9960    0.0000 H   0  0  0  0  0
    2.4781    2.6160    0.0000 H   0  0  0  0  0
    3.0981    3.2360    0.0000 H   0  0  0  0  0
    4.8441    3.2500    0.0000 H   0  0  0  0  0
    5.4641    3.8700    0.0000 H   0  0  0  0  0
    6.0841    3.2500    0.0000 H   0  0  0  0  0
    2.3100   -2.2869    0.0000 H   0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0
    1.6900   -1.2131    0.0000 H   0  0  0  0  0
    2.3291    0.0600    0.0000 H   0  0  0  0  0
    5.1350   -1.5600    0.0000 H   0  0  0  0  0
    5.1350    0.0600    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 11  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  4  9  1  0  0  0
  5  8  1  0  0  0
  6 12  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 13  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 13  2  0  0  0
 11 15  1  0  0  0
 12 14  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 15 30  1  0  0  0
 16 31  1  0  0  0
M  END
>  <ID>
324

>  <ID_CPDBAS_original>
620

>  <Chemical name>
Fenthion

>  <CAS_RN>
55-38-9

>  <TD50_Rat>
NP

$$$$
3347
 OpenBabel09110715422D

 52 54  0  0  0  0  0  0  0  0999 V2000
    6.3301    6.0000    0.0000 Cl  0  0  0  0  0
    5.4641    0.5000    0.0000 O   0  0  0  0  0
    2.8660   -3.0000    0.0000 O   0  0  0  0  0
    4.5981    2.0000    0.0000 O   0  0  0  0  0
    2.8660    1.0000    0.0000 N   0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0
    6.3301    5.0000    0.0000 C   0  0  0  0  0
    3.7321   -2.5000    0.0000 C   0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0
    3.7321   -1.5000    0.0000 C   0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0
    3.7321   -4.5000    0.0000 C   0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0
    2.0000   -5.5000    0.0000 C   0  0  0  0  0
    3.7321   -5.5000    0.0000 C   0  0  0  0  0
    2.8660   -6.0000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    6.6592    1.1900    0.0000 H   0  0  0  0  0
    5.7932    2.3100    0.0000 H   0  0  0  0  0
    4.5981    0.6200    0.0000 H   0  0  0  0  0
    8.3722    1.4631    0.0000 H   0  0  0  0  0
    8.5991    2.3100    0.0000 H   0  0  0  0  0
    7.7522    2.5369    0.0000 H   0  0  0  0  0
    6.5762    0.5000    0.0000 H   0  0  0  0  0
    7.1962   -0.1200    0.0000 H   0  0  0  0  0
    7.8162    0.5000    0.0000 H   0  0  0  0  0
    3.1951   -1.1900    0.0000 H   0  0  0  0  0
    7.7331    4.8100    0.0000 H   0  0  0  0  0
    4.9272    4.8100    0.0000 H   0  0  0  0  0
    4.5981   -3.6200    0.0000 H   0  0  0  0  0
    4.2690   -4.1900    0.0000 H   0  0  0  0  0
    1.4631   -4.1900    0.0000 H   0  0  0  0  0
    7.7331    3.1900    0.0000 H   0  0  0  0  0
    4.9272    3.1900    0.0000 H   0  0  0  0  0
    6.0010   -1.1900    0.0000 H   0  0  0  0  0
    6.0010   -2.8100    0.0000 H   0  0  0  0  0
    1.4631   -5.8100    0.0000 H   0  0  0  0  0
    4.2690   -5.8100    0.0000 H   0  0  0  0  0
    2.8660   -6.6200    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  2  8  1  0  0  0
  2 11  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4 11  2  0  0  0
  5 30  3  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 10  1  0  0  0
  6 31  1  0  0  0
  7 11  1  0  0  0
  7 16  1  0  0  0
  7 32  1  0  0  0
  8 15  1  0  0  0
  8 30  1  0  0  0
  8 33  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 12 18  1  0  0  0
 12 19  2  0  0  0
 13 17  1  0  0  0
 13 20  2  0  0  0
 14 21  1  0  0  0
 14 22  2  0  0  0
 15 17  2  0  0  0
 15 25  1  0  0  0
 16 23  1  0  0  0
 16 24  2  0  0  0
 17 40  1  0  0  0
 18 23  2  0  0  0
 18 41  1  0  0  0
 19 24  1  0  0  0
 19 42  1  0  0  0
 20 26  1  0  0  0
 20 43  1  0  0  0
 21 27  2  0  0  0
 21 45  1  0  0  0
 22 28  1  0  0  0
 22 44  1  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
 27 29  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
M  END
>  <ID>
325

>  <ID_CPDBAS_original>
621

>  <Chemical name>
Fenvalerate

>  <CAS_RN>
51630-58-1

>  <TD50_Rat>
NP

$$$$
3365
 OpenBabel09110715422D

 34 36  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.3512    0.0000 F   0  0  0  0  0
    3.7321   -3.3512    0.0000 F   0  0  0  0  0
    2.7321    0.6488    0.0000 O   0  0  0  0  0
    5.5981    0.1488    0.0000 N   0  0  0  0  0
    4.5981    2.1488    0.0000 N   0  0  0  0  0
    5.5116    1.7420    0.0000 N   0  0  0  0  0
    6.5116    0.5555    0.0000 N   0  0  0  0  0
    5.6808    3.3512    0.0000 N   0  0  0  0  0
    6.6808   -1.0537    0.0000 N   0  0  0  0  0
    3.7321    0.6488    0.0000 C   0  0  0  0  0
    3.7321    1.6488    0.0000 C   0  0  0  0  0
    4.7321    0.6488    0.0000 C   0  0  0  0  0
    2.8660   -0.8512    0.0000 C   0  0  0  0  0
    3.7321   -2.3512    0.0000 C   0  0  0  0  0
    3.7321   -0.3512    0.0000 C   0  0  0  0  0
    4.7026    3.1433    0.0000 C   0  0  0  0  0
    5.7026   -0.8457    0.0000 C   0  0  0  0  0
    7.1808   -0.1876    0.0000 C   0  0  0  0  0
    6.1808    2.4852    0.0000 C   0  0  0  0  0
    2.8660   -1.8512    0.0000 C   0  0  0  0  0
    4.5981   -1.8512    0.0000 C   0  0  0  0  0
    4.5981   -0.8512    0.0000 C   0  0  0  0  0
    2.4221    1.1857    0.0000 H   0  0  0  0  0
    3.5200    2.2314    0.0000 H   0  0  0  0  0
    3.1215    1.5411    0.0000 H   0  0  0  0  0
    5.2070    1.0473    0.0000 H   0  0  0  0  0
    4.5716    0.0499    0.0000 H   0  0  0  0  0
    4.2419    3.5582    0.0000 H   0  0  0  0  0
    5.2419   -1.2606    0.0000 H   0  0  0  0  0
    6.7974    2.4204    0.0000 H   0  0  0  0  0
    7.7974   -0.1228    0.0000 H   0  0  0  0  0
    2.3291   -2.1612    0.0000 H   0  0  0  0  0
    5.1350   -2.1612    0.0000 H   0  0  0  0  0
    5.1350   -0.5412    0.0000 H   0  0  0  0  0
  1 13  1  0  0  0
  2 14  1  0  0  0
  3 10  1  0  0  0
  3 23  1  0  0  0
  4  7  1  0  0  0
  4 12  1  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  5 16  1  0  0  0
  6 19  2  0  0  0
  7 18  2  0  0  0
  8 16  2  0  0  0
  8 19  1  0  0  0
  9 17  2  0  0  0
  9 18  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 15  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 13 15  2  0  0  0
 13 20  1  0  0  0
 14 20  2  0  0  0
 14 21  1  0  0  0
 15 22  1  0  0  0
 16 28  1  0  0  0
 17 29  1  0  0  0
 18 31  1  0  0  0
 19 30  1  0  0  0
 20 32  1  0  0  0
 21 22  2  0  0  0
 21 33  1  0  0  0
 22 34  1  0  0  0
M  END
>  <ID>
326

>  <ID_CPDBAS_original>
627

>  <Chemical name>
Fluconazole

>  <CAS_RN>
86386-73-4

>  <TD50_Rat>
80.7

$$$$
16562
 OpenBabel09110715422D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.4641    2.2500    0.0000 F   0  0  0  0  0
    6.4641    2.2500    0.0000 F   0  0  0  0  0
    5.4641    3.2500    0.0000 F   0  0  0  0  0
    4.5981   -2.2500    0.0000 O   0  0  0  0  0
    2.8660   -2.2500    0.0000 N   0  0  0  0  0
    3.7321   -0.7500    0.0000 N   0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0
    3.1951   -0.4400    0.0000 H   0  0  0  0  0
    2.8660   -3.8700    0.0000 H   0  0  0  0  0
    3.4860   -3.2500    0.0000 H   0  0  0  0  0
    2.3100   -1.2131    0.0000 H   0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0
    1.6900   -2.2869    0.0000 H   0  0  0  0  0
    2.2460   -3.2500    0.0000 H   0  0  0  0  0
    4.0611    1.0600    0.0000 H   0  0  0  0  0
    5.4641   -1.3700    0.0000 H   0  0  0  0  0
    6.8671    1.0600    0.0000 H   0  0  0  0  0
    6.8671   -0.5600    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  2  7  1  0  0  0
  3  7  1  0  0  0
  4 10  2  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
  6 17  1  0  0  0
  7 12  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
  9 23  1  0  0  0
 11 13  1  0  0  0
 11 14  2  0  0  0
 12 13  2  0  0  0
 12 15  1  0  0  0
 13 24  1  0  0  0
 14 16  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 15 26  1  0  0  0
 16 27  1  0  0  0
M  END
>  <ID>
327

>  <ID_CPDBAS_original>
628

>  <Chemical name>
Fluometuron

>  <CAS_RN>
2164-17-2

>  <TD50_Rat>
NP

$$$$
9690
 OpenBabel09110715422D

 30 32  0  0  0  0  0  0  0  0999 V2000
   10.6587    0.0729    0.0000 F   0  0  0  0  0
    9.4697    0.8386    0.0000 F   0  0  0  0  0
    9.8931   -1.1161    0.0000 F   0  0  0  0  0
    8.3987   -1.3027    0.0000 O   0  0  0  0  0
    8.0321    0.3901    0.0000 N   0  0  0  0  0
    9.6814   -0.1388    0.0000 C   0  0  0  0  0
    4.5274    1.3027    0.0000 C   0  0  0  0  0
    8.7040   -0.3504    0.0000 C   0  0  0  0  0
    7.0547    0.1784    0.0000 C   0  0  0  0  0
    5.3364    0.7149    0.0000 C   0  0  0  0  0
    3.7183    0.7149    0.0000 C   0  0  0  0  0
    5.0274   -0.2362    0.0000 C   0  0  0  0  0
    4.0274   -0.2362    0.0000 C   0  0  0  0  0
    6.3518    0.9471    0.0000 C   0  0  0  0  0
    6.7328   -0.8122    0.0000 C   0  0  0  0  0
    2.7029    0.9471    0.0000 C   0  0  0  0  0
    5.7123   -1.0209    0.0000 C   0  0  0  0  0
    3.3424   -1.0209    0.0000 C   0  0  0  0  0
    2.0000    0.1784    0.0000 C   0  0  0  0  0
    2.3219   -0.8122    0.0000 C   0  0  0  0  0
    8.2214    0.9805    0.0000 H   0  0  0  0  0
    4.9422    1.7634    0.0000 H   0  0  0  0  0
    4.1125    1.7634    0.0000 H   0  0  0  0  0
    6.5365    1.5390    0.0000 H   0  0  0  0  0
    7.1459   -1.2745    0.0000 H   0  0  0  0  0
    2.5182    1.5390    0.0000 H   0  0  0  0  0
    5.5139   -1.6083    0.0000 H   0  0  0  0  0
    3.5408   -1.6083    0.0000 H   0  0  0  0  0
    1.3940    0.3097    0.0000 H   0  0  0  0  0
    1.9088   -1.2745    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  2  6  1  0  0  0
  3  6  1  0  0  0
  4  8  2  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  5 21  1  0  0  0
  6  8  1  0  0  0
  7 10  1  0  0  0
  7 11  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  9 14  2  0  0  0
  9 15  1  0  0  0
 10 12  2  0  0  0
 10 14  1  0  0  0
 11 13  1  0  0  0
 11 16  2  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 13 18  2  0  0  0
 14 24  1  0  0  0
 15 17  2  0  0  0
 15 25  1  0  0  0
 16 19  1  0  0  0
 16 26  1  0  0  0
 17 27  1  0  0  0
 18 20  1  0  0  0
 18 28  1  0  0  0
 19 20  2  0  0  0
 19 29  1  0  0  0
 20 30  1  0  0  0
M  END
>  <ID>
328

>  <ID_CPDBAS_original>
629

>  <Chemical name>
N-(2-Fluorenyl)-2,2,2-trifluoroacetamide

>  <CAS_RN>
363-17-7

>  <TD50_Rat>
1.62

$$$$
9812
 OpenBabel09110715422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.7321    4.2500    0.0000 F   0  0  0  0  0
    2.0000   -2.7500    0.0000 O   0  0  0  0  0
    3.7321   -2.7500    0.0000 N   0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0
    3.7321    3.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    4.2690   -3.0600    0.0000 H   0  0  0  0  0
    2.2460   -4.2500    0.0000 H   0  0  0  0  0
    2.8660   -4.8700    0.0000 H   0  0  0  0  0
    3.4860   -4.2500    0.0000 H   0  0  0  0  0
    5.1350    3.0600    0.0000 H   0  0  0  0  0
    2.3291    3.0600    0.0000 H   0  0  0  0  0
    2.3291   -1.5600    0.0000 H   0  0  0  0  0
    5.1350   -1.5600    0.0000 H   0  0  0  0  0
    5.1350    1.4400    0.0000 H   0  0  0  0  0
    2.3291    1.4400    0.0000 H   0  0  0  0  0
    2.3291    0.0600    0.0000 H   0  0  0  0  0
    5.1350    0.0600    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  2  5  2  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  6 10  1  0  0  0
  6 11  2  0  0  0
  7 12  1  0  0  0
  7 13  2  0  0  0
  8  9  1  0  0  0
  8 14  2  0  0  0
  8 15  1  0  0  0
  9 16  2  0  0  0
  9 17  1  0  0  0
 10 15  2  0  0  0
 10 22  1  0  0  0
 11 14  1  0  0  0
 11 23  1  0  0  0
 12 17  2  0  0  0
 12 24  1  0  0  0
 13 16  1  0  0  0
 13 25  1  0  0  0
 14 27  1  0  0  0
 15 26  1  0  0  0
 16 29  1  0  0  0
 17 28  1  0  0  0
M  END
>  <ID>
329

>  <ID_CPDBAS_original>
632

>  <Chemical name>
N-4-(4'-Fluorobiphenyl)acetamide

>  <CAS_RN>
398-32-3

>  <TD50_Rat>
1.01

$$$$
135419
 OpenBabel09110715422D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.5000    0.0000 F   0  0  0  0  0
    3.7321   -1.5000    0.0000 O   0  0  0  0  0
    5.4641    1.5000    0.0000 O   0  0  0  0  0
    4.5981    0.0000    0.0000 N   0  0  0  0  0
    6.3301    0.0000    0.0000 N   0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0
    6.8671    0.3100    0.0000 H   0  0  0  0  0
    6.3301   -0.6200    0.0000 H   0  0  0  0  0
    2.4675   -0.4749    0.0000 H   0  0  0  0  0
    3.2646   -0.4749    0.0000 H   0  0  0  0  0
    4.1306    0.9749    0.0000 H   0  0  0  0  0
    3.3335    0.9749    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  2  6  2  0  0  0
  3  9  2  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 13  1  0  0  0
  8 14  1  0  0  0
  8 15  1  0  0  0
M  END
>  <ID>
330

>  <ID_CPDBAS_original>
633

>  <Chemical name>
2-Fluoroethyl-nitrosourea

>  <CAS_RN>
69112-98-7

>  <TD50_Rat>
0.125

$$$$
3385
 OpenBabel09110715422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    5.4641    1.3100    0.0000 F   0  0  0  0  0
    2.0000   -0.6900    0.0000 O   0  0  0  0  0
    5.4641   -0.6900    0.0000 O   0  0  0  0  0
    3.7321   -0.6900    0.0000 N   0  0  0  0  0
    2.8660    0.8100    0.0000 N   0  0  0  0  0
    2.8660   -0.1900    0.0000 C   0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0
    3.7321    1.3100    0.0000 C   0  0  0  0  0
    3.7321   -1.3100    0.0000 H   0  0  0  0  0
    2.3291    1.1200    0.0000 H   0  0  0  0  0
    3.7321    1.9300    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  2  6  2  0  0  0
  3  7  2  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 12  1  0  0  0
M  END
>  <ID>
331

>  <ID_CPDBAS_original>
634

>  <Chemical name>
5-Fluorouracil

>  <CAS_RN>
51-21-8

>  <TD50_Rat>
NP

$$$$
446155
 OpenBabel09110715422D

 56 58  0  0  0  0  0  0  0  0999 V2000
    5.9209    4.0355    0.0000 F   0  0  0  0  0
    9.7619   -1.4374    0.0000 O   0  0  0  0  0
    8.2619   -0.5714    0.0000 O   0  0  0  0  0
   11.2619   -4.0355    0.0000 O   0  0  0  0  0
   11.2619   -2.3034    0.0000 O   0  0  0  0  0
    4.6783   -1.3761    0.0000 N   0  0  0  0  0
    9.2619   -2.3034    0.0000 C   0  0  0  0  0
    4.9889   -2.3266    0.0000 C   0  0  0  0  0
    7.7619   -1.4374    0.0000 C   0  0  0  0  0
    8.2619   -2.3034    0.0000 C   0  0  0  0  0
    9.7619   -3.1694    0.0000 C   0  0  0  0  0
    4.3211   -3.0709    0.0000 C   0  0  0  0  0
    5.9674   -2.5328    0.0000 C   0  0  0  0  0
   10.7619   -3.1694    0.0000 C   0  0  0  0  0
    6.7619   -1.4374    0.0000 C   0  0  0  0  0
    6.2619   -0.5714    0.0000 C   0  0  0  0  0
    5.2619   -0.5714    0.0000 C   0  0  0  0  0
    5.6103    3.0849    0.0000 C   0  0  0  0  0
    3.7321   -1.0714    0.0000 C   0  0  0  0  0
    4.6783    0.2334    0.0000 C   0  0  0  0  0
    4.9889    1.1839    0.0000 C   0  0  0  0  0
    3.7321   -0.0714    0.0000 C   0  0  0  0  0
    4.6318    2.8787    0.0000 C   0  0  0  0  0
    6.2781    2.3406    0.0000 C   0  0  0  0  0
    2.8660   -1.5714    0.0000 C   0  0  0  0  0
    5.9674    1.3901    0.0000 C   0  0  0  0  0
    4.3211    1.9282    0.0000 C   0  0  0  0  0
    2.8660    0.4286    0.0000 C   0  0  0  0  0
    2.0000   -1.0714    0.0000 C   0  0  0  0  0
    2.0000   -0.0714    0.0000 C   0  0  0  0  0
   10.3819   -1.4374    0.0000 H   0  0  0  0  0
    8.8819   -0.5714    0.0000 H   0  0  0  0  0
   11.8819   -4.0355    0.0000 H   0  0  0  0  0
    9.8819   -2.3034    0.0000 H   0  0  0  0  0
    5.1815   -2.9159    0.0000 H   0  0  0  0  0
    7.4519   -0.9004    0.0000 H   0  0  0  0  0
    8.3695   -2.9140    0.0000 H   0  0  0  0  0
    7.6793   -2.5155    0.0000 H   0  0  0  0  0
    9.8695   -3.7800    0.0000 H   0  0  0  0  0
    9.1793   -3.3815    0.0000 H   0  0  0  0  0
    3.8596   -2.6568    0.0000 H   0  0  0  0  0
    3.9070   -3.5324    0.0000 H   0  0  0  0  0
    4.7826   -3.4850    0.0000 H   0  0  0  0  0
    6.0953   -1.9262    0.0000 H   0  0  0  0  0
    6.5741   -2.6607    0.0000 H   0  0  0  0  0
    5.8396   -3.1395    0.0000 H   0  0  0  0  0
    6.4519   -1.9743    0.0000 H   0  0  0  0  0
    6.5719   -0.0344    0.0000 H   0  0  0  0  0
    4.2177    3.3402    0.0000 H   0  0  0  0  0
    6.8848    2.4685    0.0000 H   0  0  0  0  0
    2.8660   -2.1914    0.0000 H   0  0  0  0  0
    3.7144    1.8003    0.0000 H   0  0  0  0  0
    6.3815    0.9286    0.0000 H   0  0  0  0  0
    2.8660    1.0486    0.0000 H   0  0  0  0  0
    1.4631   -1.3814    0.0000 H   0  0  0  0  0
    1.4631    0.2386    0.0000 H   0  0  0  0  0
  1 18  1  0  0  0
  7  2  1  1  0  0
  2 31  1  0  0  0
  9  3  1  1  0  0
  3 32  1  0  0  0
  4 14  1  0  0  0
  4 33  1  0  0  0
  5 14  2  0  0  0
  6  8  1  0  0  0
  6 17  1  0  0  0
  6 19  1  0  0  0
  7 10  1  0  0  0
  7 11  1  0  0  0
  7 34  1  0  0  0
  8 12  1  0  0  0
  8 13  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
  9 36  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 14  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 20  2  0  0  0
 18 23  2  0  0  0
 18 24  1  0  0  0
 19 22  1  0  0  0
 19 25  2  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 21 26  1  0  0  0
 21 27  2  0  0  0
 22 28  2  0  0  0
 23 27  1  0  0  0
 23 49  1  0  0  0
 24 26  2  0  0  0
 24 50  1  0  0  0
 25 29  1  0  0  0
 25 51  1  0  0  0
 26 53  1  0  0  0
 27 52  1  0  0  0
 28 30  1  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
M  END
>  <ID>
332

>  <ID_CPDBAS_original>
636

>  <Chemical name>
Fluvastatin

>  <CAS_RN>
93957-54-1

>  <TD50_Rat>
125

$$$$
712
 OpenBabel09110715422D

  4  3  0  0  0  0  0  0  0  0999 V2000
    3.4030    0.5600    0.0000 O   0  0  0  0  0
    2.5369    0.0600    0.0000 C   0  0  0  0  0
    2.0000    0.3700    0.0000 H   0  0  0  0  0
    2.5369   -0.5600    0.0000 H   0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
M  END
>  <ID>
333

>  <ID_CPDBAS_original>
637

>  <Chemical name>
Formaldehyde

>  <CAS_RN>
50-00-0

>  <TD50_Rat>
1.35

$$$$
35961
 OpenBabel09110715422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    5.8781    1.0978    0.0000 S   0  0  0  0  0
    3.3090   -1.1133    0.0000 O   0  0  0  0  0
    9.0403   -0.7803    0.0000 O   0  0  0  0  0
    7.8813    0.5069    0.0000 N   0  0  0  0  0
    7.1382   -0.1623    0.0000 N   0  0  0  0  0
    5.3781   -0.4410    0.0000 N   0  0  0  0  0
    8.8324    0.1979    0.0000 C   0  0  0  0  0
    6.1871    0.1468    0.0000 C   0  0  0  0  0
    3.6180   -0.1623    0.0000 C   0  0  0  0  0
    4.5691    0.1468    0.0000 C   0  0  0  0  0
    4.8781    1.0978    0.0000 C   0  0  0  0  0
    2.3090   -1.1133    0.0000 C   0  0  0  0  0
    2.8090    0.4255    0.0000 C   0  0  0  0  0
    2.0000   -0.1623    0.0000 C   0  0  0  0  0
    7.7524    1.1133    0.0000 H   0  0  0  0  0
    7.2671   -0.7687    0.0000 H   0  0  0  0  0
    9.2931    0.6127    0.0000 H   0  0  0  0  0
    4.5137    1.5994    0.0000 H   0  0  0  0  0
    1.9446   -1.6149    0.0000 H   0  0  0  0  0
    2.8090    1.0455    0.0000 H   0  0  0  0  0
    1.4103    0.0293    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 11  1  0  0  0
  2  9  1  0  0  0
  2 12  1  0  0  0
  3  7  2  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 15  1  0  0  0
  5  8  1  0  0  0
  5 16  1  0  0  0
  6  8  2  0  0  0
  6 10  1  0  0  0
  7 17  1  0  0  0
  9 10  1  0  0  0
  9 13  2  0  0  0
 10 11  2  0  0  0
 11 18  1  0  0  0
 12 14  2  0  0  0
 12 19  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 14 21  1  0  0  0
M  END
>  <ID>
334

>  <ID_CPDBAS_original>
638

>  <Chemical name>
Formic acid 2-[4-(2-furyl)-2-thiazolyl]hydrazide

>  <CAS_RN>
31873-81-1

>  <TD50_Rat>
NP

$$$$
36248
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.2601    0.9313    0.0000 S   0  0  0  0  0
    7.4223   -0.9468    0.0000 O   0  0  0  0  0
    6.2633    0.3404    0.0000 N   0  0  0  0  0
    5.5201   -0.3288    0.0000 N   0  0  0  0  0
    3.7601   -0.6075    0.0000 N   0  0  0  0  0
    2.0000   -0.3288    0.0000 C   0  0  0  0  0
    7.2143    0.0313    0.0000 C   0  0  0  0  0
    4.5691   -0.0198    0.0000 C   0  0  0  0  0
    2.9511   -0.0198    0.0000 C   0  0  0  0  0
    3.2601    0.9313    0.0000 C   0  0  0  0  0
    6.1344    0.9468    0.0000 H   0  0  0  0  0
    5.6491   -0.9352    0.0000 H   0  0  0  0  0
    1.8084    0.2609    0.0000 H   0  0  0  0  0
    1.4103   -0.5204    0.0000 H   0  0  0  0  0
    2.1916   -0.9184    0.0000 H   0  0  0  0  0
    7.6751    0.4462    0.0000 H   0  0  0  0  0
    2.8956    1.4329    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 10  1  0  0  0
  2  7  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 11  1  0  0  0
  4  8  1  0  0  0
  4 12  1  0  0  0
  5  8  2  0  0  0
  5  9  1  0  0  0
  6  9  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  7 16  1  0  0  0
  9 10  2  0  0  0
 10 17  1  0  0  0
M  END
>  <ID>
335

>  <ID_CPDBAS_original>
639

>  <Chemical name>
Formic acid 2-(4-methyl-2-thiazolyl)hydrazide

>  <CAS_RN>
32852-21-4

>  <TD50_Rat>
14.4

$$$$
3607071
 OpenBabel09110715422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.4150    1.0920    0.0000 S   0  0  0  0  0
    8.4841    0.4197    0.0000 O   0  0  0  0  0
   10.4521    1.1191    0.0000 O   0  0  0  0  0
    2.2528   -0.7861    0.0000 O   0  0  0  0  0
   10.9873   -0.5282    0.0000 O   0  5  0  0  0
   10.2442    0.1410    0.0000 N   0  3  0  0  0
    3.4118    0.5011    0.0000 N   0  0  0  0  0
    4.1550   -0.1681    0.0000 N   0  0  0  0  0
    5.9150   -0.4468    0.0000 N   0  0  0  0  0
    2.4607    0.1921    0.0000 C   0  0  0  0  0
    5.1060    0.1410    0.0000 C   0  0  0  0  0
    9.2931   -0.1681    0.0000 C   0  0  0  0  0
    7.6751   -0.1681    0.0000 C   0  0  0  0  0
    6.7240    0.1410    0.0000 C   0  0  0  0  0
    6.4150    1.0920    0.0000 C   0  0  0  0  0
    8.9841   -1.1191    0.0000 C   0  0  0  0  0
    7.9841   -1.1191    0.0000 C   0  0  0  0  0
    3.5407    1.1075    0.0000 H   0  0  0  0  0
    4.0260   -0.7745    0.0000 H   0  0  0  0  0
    2.0000    0.6069    0.0000 H   0  0  0  0  0
    6.7795    1.5936    0.0000 H   0  0  0  0  0
    9.3485   -1.6207    0.0000 H   0  0  0  0  0
    7.6197   -1.6207    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  1 15  1  0  0  0
  2 12  1  0  0  0
  2 13  1  0  0  0
  3  6  2  0  0  0
  4 10  2  0  0  0
  5  6  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 18  1  0  0  0
  8 11  1  0  0  0
  8 19  1  0  0  0
  9 11  2  0  0  0
  9 14  1  0  0  0
 10 20  1  0  0  0
 12 16  2  0  0  0
 13 14  1  0  0  0
 13 17  2  0  0  0
 14 15  2  0  0  0
 15 21  1  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 23  1  0  0  0
M  END
>  <ID>
336

>  <ID_CPDBAS_original>
640

>  <Chemical name>
Formic acid 2-[4-(5-nitro-2-furyl)-2-thiazolyl]hydrazide

>  <CAS_RN>
3570-75-0

>  <TD50_Rat>
5.06

$$$$
2775486
 OpenBabel09110715422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    5.1350    1.2500    0.0000 S   0  0  0  0  0
    2.5369   -1.2500    0.0000 O   0  0  0  0  0
    4.2690   -0.2500    0.0000 N   0  0  0  0  0
    3.4030    0.2500    0.0000 N   0  0  0  0  0
    6.0010   -0.2500    0.0000 N   0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0
    2.5369   -0.2500    0.0000 C   0  0  0  0  0
    4.2690   -0.8700    0.0000 H   0  0  0  0  0
    3.4030    0.8700    0.0000 H   0  0  0  0  0
    6.5380    0.0600    0.0000 H   0  0  0  0  0
    6.0010   -0.8700    0.0000 H   0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0
  1  6  2  0  0  0
  2  7  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  8  1  0  0  0
  4  7  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  7 12  1  0  0  0
M  END
>  <ID>
337

>  <ID_CPDBAS_original>
641

>  <Chemical name>
1-Formyl-3-thiosemicarbazide

>  <CAS_RN>
2302-84-3

>  <TD50_Rat>
NP

$$$$
5207744
 OpenBabel09110715422D

109108  0  0  0  0  0  0  0  0999 V2000
    7.1962    2.8450    0.0000 O   0  0  0  0  0
    9.7942    2.3450    0.0000 O   0  0  0  0  0
    4.5981   -6.6550    0.0000 O   0  0  0  0  0
    5.4641   -5.1550    0.0000 O   0  0  0  0  0
    5.4641   -0.1550    0.0000 O   0  0  0  0  0
    5.4641    6.8450    0.0000 O   0  0  0  0  0
   11.5263   -1.6550    0.0000 O   0  0  0  0  0
    8.0622    7.3450    0.0000 O   0  0  0  0  0
    8.9282   -2.1550    0.0000 O   0  0  0  0  0
    4.5981    5.3450    0.0000 O   0  0  0  0  0
   12.3923   -0.1550    0.0000 O   0  0  0  0  0
    8.0622    4.3450    0.0000 O   0  0  0  0  0
    8.9282    0.8450    0.0000 O   0  0  0  0  0
    6.3301    7.3450    0.0000 O   0  0  0  0  0
   10.6603   -2.1550    0.0000 O   0  0  0  0  0
    2.8660   -7.6550    0.0000 N   0  0  0  0  0
    3.7321   -6.1550    0.0000 C   0  0  0  0  0
    8.0622    2.3450    0.0000 C   0  0  0  0  0
    8.9282    2.8450    0.0000 C   0  0  0  0  0
    4.5981   -4.6550    0.0000 C   0  0  0  0  0
    6.3301   -0.6550    0.0000 C   0  0  0  0  0
    2.8660   -6.6550    0.0000 C   0  0  0  0  0
    7.1962    0.8450    0.0000 C   0  0  0  0  0
    9.7942    4.3450    0.0000 C   0  0  0  0  0
    6.3301    5.3450    0.0000 C   0  0  0  0  0
   10.6603   -0.1550    0.0000 C   0  0  0  0  0
    3.7321   -5.1550    0.0000 C   0  0  0  0  0
    8.0622    1.3450    0.0000 C   0  0  0  0  0
    7.1962   -0.1550    0.0000 C   0  0  0  0  0
    8.9282    3.8450    0.0000 C   0  0  0  0  0
    4.5981   -3.6550    0.0000 C   0  0  0  0  0
    6.3301   -1.6550    0.0000 C   0  0  0  0  0
    9.7942    5.3450    0.0000 C   0  0  0  0  0
    5.4641   -3.1550    0.0000 C   0  0  0  0  0
    5.4641   -2.1550    0.0000 C   0  0  0  0  0
   10.6603    5.8450    0.0000 C   0  0  0  0  0
    6.3301    4.3450    0.0000 C   0  0  0  0  0
   10.6603    0.8450    0.0000 C   0  0  0  0  0
    7.1962    5.8450    0.0000 C   0  0  0  0  0
    9.7942   -0.6550    0.0000 C   0  0  0  0  0
    2.0000   -6.1550    0.0000 C   0  0  0  0  0
    6.3301    1.3450    0.0000 C   0  0  0  0  0
   10.6603    3.8450    0.0000 C   0  0  0  0  0
   10.6603    6.8450    0.0000 C   0  0  0  0  0
    5.4641    5.8450    0.0000 C   0  0  0  0  0
   11.5263   -0.6550    0.0000 C   0  0  0  0  0
    7.1962    3.8450    0.0000 C   0  0  0  0  0
    9.7942    1.3450    0.0000 C   0  0  0  0  0
    7.1962    6.8450    0.0000 C   0  0  0  0  0
    9.7942   -1.6550    0.0000 C   0  0  0  0  0
    4.5981   -7.2750    0.0000 H   0  0  0  0  0
    5.4641   -5.7750    0.0000 H   0  0  0  0  0
    4.9272   -0.4650    0.0000 H   0  0  0  0  0
    4.9272    7.1550    0.0000 H   0  0  0  0  0
   12.0632   -1.9650    0.0000 H   0  0  0  0  0
    8.0622    7.9650    0.0000 H   0  0  0  0  0
    8.9282   -2.7750    0.0000 H   0  0  0  0  0
    3.4030   -7.9650    0.0000 H   0  0  0  0  0
    2.3291   -7.9650    0.0000 H   0  0  0  0  0
    3.7321   -6.7750    0.0000 H   0  0  0  0  0
    8.0622    2.9650    0.0000 H   0  0  0  0  0
    9.4651    3.1550    0.0000 H   0  0  0  0  0
    4.5981   -5.2750    0.0000 H   0  0  0  0  0
    5.7932   -0.9650    0.0000 H   0  0  0  0  0
    3.4030   -6.9650    0.0000 H   0  0  0  0  0
    6.6592    0.5350    0.0000 H   0  0  0  0  0
    9.7942    3.7250    0.0000 H   0  0  0  0  0
    6.8671    5.0350    0.0000 H   0  0  0  0  0
   11.1972    0.1550    0.0000 H   0  0  0  0  0
    3.1215   -5.2627    0.0000 H   0  0  0  0  0
    3.5200   -4.5724    0.0000 H   0  0  0  0  0
    8.2742    0.7624    0.0000 H   0  0  0  0  0
    8.6728    1.4527    0.0000 H   0  0  0  0  0
    7.4082   -0.7376    0.0000 H   0  0  0  0  0
    7.8067   -0.0473    0.0000 H   0  0  0  0  0
    8.3176    3.7373    0.0000 H   0  0  0  0  0
    8.7162    4.4276    0.0000 H   0  0  0  0  0
    3.9875   -3.7627    0.0000 H   0  0  0  0  0
    4.3860   -3.0724    0.0000 H   0  0  0  0  0
    6.5422   -2.2376    0.0000 H   0  0  0  0  0
    6.9407   -1.5473    0.0000 H   0  0  0  0  0
    9.5822    5.9276    0.0000 H   0  0  0  0  0
    9.1836    5.2373    0.0000 H   0  0  0  0  0
    6.0747   -3.0473    0.0000 H   0  0  0  0  0
    5.6762   -3.7376    0.0000 H   0  0  0  0  0
    4.8535   -2.2627    0.0000 H   0  0  0  0  0
    5.2520   -1.5724    0.0000 H   0  0  0  0  0
   11.2708    5.9527    0.0000 H   0  0  0  0  0
   10.8723    5.2624    0.0000 H   0  0  0  0  0
    6.1181    3.7624    0.0000 H   0  0  0  0  0
    5.7195    4.4527    0.0000 H   0  0  0  0  0
   11.2708    0.7373    0.0000 H   0  0  0  0  0
   10.8723    1.4276    0.0000 H   0  0  0  0  0
    7.4082    5.2624    0.0000 H   0  0  0  0  0
    7.8067    5.9527    0.0000 H   0  0  0  0  0
    9.1836   -0.7627    0.0000 H   0  0  0  0  0
    9.5822   -0.0724    0.0000 H   0  0  0  0  0
    1.6900   -6.6919    0.0000 H   0  0  0  0  0
    1.4631   -5.8450    0.0000 H   0  0  0  0  0
    2.3100   -5.6181    0.0000 H   0  0  0  0  0
    6.6401    1.8819    0.0000 H   0  0  0  0  0
    5.7932    1.6550    0.0000 H   0  0  0  0  0
    6.0201    0.8081    0.0000 H   0  0  0  0  0
   10.3503    3.3081    0.0000 H   0  0  0  0  0
   11.1972    3.5350    0.0000 H   0  0  0  0  0
   10.9703    4.3819    0.0000 H   0  0  0  0  0
   11.2803    6.8450    0.0000 H   0  0  0  0  0
   10.6603    7.4650    0.0000 H   0  0  0  0  0
   10.0403    6.8450    0.0000 H   0  0  0  0  0
  1 18  1  0  0  0
  1 47  1  0  0  0
  2 19  1  0  0  0
  2 48  1  0  0  0
  3 17  1  0  0  0
  3 51  1  0  0  0
  4 20  1  0  0  0
  4 52  1  0  0  0
  5 21  1  0  0  0
  5 53  1  0  0  0
  6 45  1  0  0  0
  6 54  1  0  0  0
  7 46  1  0  0  0
  7 55  1  0  0  0
  8 49  1  0  0  0
  8 56  1  0  0  0
  9 50  1  0  0  0
  9 57  1  0  0  0
 10 45  2  0  0  0
 11 46  2  0  0  0
 12 47  2  0  0  0
 13 48  2  0  0  0
 14 49  2  0  0  0
 15 50  2  0  0  0
 16 22  1  0  0  0
 16 58  1  0  0  0
 16 59  1  0  0  0
 17 22  1  0  0  0
 17 27  1  0  0  0
 17 60  1  0  0  0
 18 19  1  0  0  0
 18 28  1  0  0  0
 18 61  1  0  0  0
 19 30  1  0  0  0
 19 62  1  0  0  0
 20 27  1  0  0  0
 20 31  1  0  0  0
 20 63  1  0  0  0
 21 29  1  0  0  0
 21 32  1  0  0  0
 21 64  1  0  0  0
 22 41  1  0  0  0
 22 65  1  0  0  0
 23 28  1  0  0  0
 23 29  1  0  0  0
 23 42  1  0  0  0
 23 66  1  0  0  0
 24 30  1  0  0  0
 24 33  1  0  0  0
 24 43  1  0  0  0
 24 67  1  0  0  0
 25 37  1  0  0  0
 25 39  1  0  0  0
 25 45  1  0  0  0
 25 68  1  0  0  0
 26 38  1  0  0  0
 26 40  1  0  0  0
 26 46  1  0  0  0
 26 69  1  0  0  0
 27 70  1  0  0  0
 27 71  1  0  0  0
 28 72  1  0  0  0
 28 73  1  0  0  0
 29 74  1  0  0  0
 29 75  1  0  0  0
 30 76  1  0  0  0
 30 77  1  0  0  0
 31 34  1  0  0  0
 31 78  1  0  0  0
 31 79  1  0  0  0
 32 35  1  0  0  0
 32 80  1  0  0  0
 32 81  1  0  0  0
 33 36  1  0  0  0
 33 82  1  0  0  0
 33 83  1  0  0  0
 34 35  1  0  0  0
 34 84  1  0  0  0
 34 85  1  0  0  0
 35 86  1  0  0  0
 35 87  1  0  0  0
 36 44  1  0  0  0
 36 88  1  0  0  0
 36 89  1  0  0  0
 37 47  1  0  0  0
 37 90  1  0  0  0
 37 91  1  0  0  0
 38 48  1  0  0  0
 38 92  1  0  0  0
 38 93  1  0  0  0
 39 49  1  0  0  0
 39 94  1  0  0  0
 39 95  1  0  0  0
 40 50  1  0  0  0
 40 96  1  0  0  0
 40 97  1  0  0  0
 41 98  1  0  0  0
 41 99  1  0  0  0
 41100  1  0  0  0
 42101  1  0  0  0
 42102  1  0  0  0
 42103  1  0  0  0
 43104  1  0  0  0
 43105  1  0  0  0
 43106  1  0  0  0
 44107  1  0  0  0
 44108  1  0  0  0
 44109  1  0  0  0
M  END
>  <ID>
338

>  <ID_CPDBAS_original>
644

>  <Chemical name>
Fumonisin b1

>  <CAS_RN>
116355-83-0

>  <TD50_Rat>
1.16

$$$$
5823661
 OpenBabel09110715422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.8090    0.6816    0.0000 O   0  0  0  0  0
    5.1928   -1.9741    0.0000 O   0  0  0  0  0
    5.7281   -0.3268    0.0000 N   0  0  0  0  0
    6.8870   -1.6140    0.0000 N   0  0  0  0  0
    4.7770   -0.0178    0.0000 N   0  0  0  0  0
    5.9360   -1.3050    0.0000 C   0  0  0  0  0
    4.5691    0.9604    0.0000 C   0  0  0  0  0
    3.6180    1.2694    0.0000 C   0  0  0  0  0
    2.0000    1.2694    0.0000 C   0  0  0  0  0
    3.3090    2.2204    0.0000 C   0  0  0  0  0
    2.3090    2.2204    0.0000 C   0  0  0  0  0
    6.1888    0.0880    0.0000 H   0  0  0  0  0
    7.0159   -2.2204    0.0000 H   0  0  0  0  0
    7.3478   -1.1991    0.0000 H   0  0  0  0  0
    5.0298    1.3752    0.0000 H   0  0  0  0  0
    1.4103    1.0778    0.0000 H   0  0  0  0  0
    3.6734    2.7220    0.0000 H   0  0  0  0  0
    1.9446    2.7220    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  6  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3 12  1  0  0  0
  4  6  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  7  2  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8 10  2  0  0  0
  9 11  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 10 17  1  0  0  0
 11 18  1  0  0  0
M  END
>  <ID>
339

>  <ID_CPDBAS_original>
645

>  <Chemical name>
2-Furaldehyde semicarbazone

>  <CAS_RN>
2411-74-7

>  <TD50_Rat>
NP

$$$$
8029
 OpenBabel09110715422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8090   -0.7694    0.0000 O   0  0  0  0  0
    3.6180   -0.1816    0.0000 C   0  0  0  0  0
    2.0000   -0.1816    0.0000 C   0  0  0  0  0
    3.3090    0.7694    0.0000 C   0  0  0  0  0
    2.3090    0.7694    0.0000 C   0  0  0  0  0
    4.2077   -0.3732    0.0000 H   0  0  0  0  0
    1.4103   -0.3732    0.0000 H   0  0  0  0  0
    3.6734    1.2710    0.0000 H   0  0  0  0  0
    1.9446    1.2710    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  2  4  2  0  0  0
  2  6  1  0  0  0
  3  5  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
M  END
>  <ID>
340

>  <ID_CPDBAS_original>
646

>  <Chemical name>
Furan

>  <CAS_RN>
110-00-9

>  <TD50_Rat>
0.396

$$$$
7362
 OpenBabel09110715422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.8090   -0.6056    0.0000 O   0  0  0  0  0
    5.3122    0.3423    0.0000 O   0  0  0  0  0
    4.5691   -0.3268    0.0000 C   0  0  0  0  0
    3.6180   -0.0178    0.0000 C   0  0  0  0  0
    2.0000   -0.0178    0.0000 C   0  0  0  0  0
    3.3090    0.9333    0.0000 C   0  0  0  0  0
    2.3090    0.9333    0.0000 C   0  0  0  0  0
    4.6980   -0.9333    0.0000 H   0  0  0  0  0
    1.4103   -0.2094    0.0000 H   0  0  0  0  0
    3.6734    1.4349    0.0000 H   0  0  0  0  0
    1.9446    1.4349    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  6  2  0  0  0
  5  7  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7 11  1  0  0  0
M  END
>  <ID>
341

>  <ID_CPDBAS_original>
647

>  <Chemical name>
Furfural

>  <CAS_RN>
98-01-1

>  <TD50_Rat>
683

$$$$
3440
 OpenBabel09110715422D

 32 33  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.8644    0.0000 Cl  0  0  0  0  0
    3.7321    2.8644    0.0000 S   0  0  0  0  0
    6.3301    0.3644    0.0000 O   0  0  0  0  0
    3.6750   -3.2234    0.0000 O   0  0  0  0  0
    2.7321    2.8644    0.0000 O   0  0  0  0  0
    4.7321    2.8644    0.0000 O   0  0  0  0  0
    5.4641   -1.1356    0.0000 O   0  0  0  0  0
    3.7321   -1.1356    0.0000 N   0  0  0  0  0
    3.7321    3.8644    0.0000 N   0  0  0  0  0
    2.8660   -1.6356    0.0000 C   0  0  0  0  0
    5.4641   -0.1356    0.0000 C   0  0  0  0  0
    2.8660   -2.6356    0.0000 C   0  0  0  0  0
    2.8660    1.3644    0.0000 C   0  0  0  0  0
    3.7321    1.8644    0.0000 C   0  0  0  0  0
    3.7321   -0.1356    0.0000 C   0  0  0  0  0
    4.5981    0.3644    0.0000 C   0  0  0  0  0
    3.3660   -4.1744    0.0000 C   0  0  0  0  0
    2.8660    0.3644    0.0000 C   0  0  0  0  0
    4.5981    1.3644    0.0000 C   0  0  0  0  0
    2.0570   -3.2234    0.0000 C   0  0  0  0  0
    2.3660   -4.1744    0.0000 C   0  0  0  0  0
    6.8671    0.0544    0.0000 H   0  0  0  0  0
    4.2690   -1.4456    0.0000 H   0  0  0  0  0
    4.2690    4.1744    0.0000 H   0  0  0  0  0
    3.1951    4.1744    0.0000 H   0  0  0  0  0
    2.6540   -1.0530    0.0000 H   0  0  0  0  0
    2.2554   -1.7432    0.0000 H   0  0  0  0  0
    3.7305   -4.6760    0.0000 H   0  0  0  0  0
    2.3291    0.0544    0.0000 H   0  0  0  0  0
    5.1350    1.6744    0.0000 H   0  0  0  0  0
    1.4674   -3.0318    0.0000 H   0  0  0  0  0
    2.0016   -4.6760    0.0000 H   0  0  0  0  0
  1 13  1  0  0  0
  2  5  2  0  0  0
  2  6  2  0  0  0
  2  9  1  0  0  0
  2 14  1  0  0  0
  3 11  1  0  0  0
  3 22  1  0  0  0
  4 12  1  0  0  0
  4 17  1  0  0  0
  7 11  2  0  0  0
  8 10  1  0  0  0
  8 15  1  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 12  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 16  1  0  0  0
 12 20  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 18  2  0  0  0
 16 19  2  0  0  0
 17 21  2  0  0  0
 17 28  1  0  0  0
 18 29  1  0  0  0
 19 30  1  0  0  0
 20 21  1  0  0  0
 20 31  1  0  0  0
 21 32  1  0  0  0
M  END
>  <ID>
342

>  <ID_CPDBAS_original>
648

>  <Chemical name>
Furosemide

>  <CAS_RN>
54-31-9

>  <TD50_Rat>
NP

$$$$
5284397
 OpenBabel09110715422D

 47 50  0  0  0  0  0  0  0  0999 V2000
    4.0674    2.1452    0.0000 O   0  0  0  0  0
    6.3840   -1.4735    0.0000 O   0  0  0  0  0
    6.1582    3.3523    0.0000 O   0  0  0  0  0
    5.5190   -2.6016    0.0000 O   0  0  0  0  0
    3.6670    0.2300    0.0000 O   0  0  0  0  0
    8.5502   -0.8764    0.0000 O   0  0  0  0  0
    4.5157    3.8183    0.0000 O   0  0  0  0  0
    3.8712   -3.8183    0.0000 O   0  0  0  0  0
    5.3895   -1.5780    0.0000 C   0  0  0  0  0
    5.7523   -0.8941    0.0000 C   0  0  0  0  0
    2.8427    3.3700    0.0000 C   0  0  0  0  0
    2.0000   -2.9851    0.0000 C   0  0  0  0  0
    7.8431   -0.1693    0.0000 C   0  0  0  0  0
    6.0111    0.0718    0.0000 C   0  0  0  0  0
    4.4760   -1.1713    0.0000 C   0  0  0  0  0
    5.0333    1.8864    0.0000 C   0  0  0  0  0
    5.8994    2.3864    0.0000 C   0  0  0  0  0
    6.2699    1.0378    0.0000 C   0  0  0  0  0
    4.6008   -2.2054    0.0000 C   0  0  0  0  0
    3.5624   -0.7646    0.0000 C   0  0  0  0  0
    8.8090    0.0895    0.0000 C   0  0  0  0  0
    3.8086    3.1112    0.0000 C   0  0  0  0  0
    3.7629   -2.8242    0.0000 C   0  0  0  0  0
    2.8113   -2.4005    0.0000 C   0  0  0  0  0
    2.7104   -1.3638    0.0000 C   0  0  0  0  0
    6.7485   -1.9751    0.0000 H   0  0  0  0  0
    6.7570    3.5128    0.0000 H   0  0  0  0  0
    5.5909   -3.2174    0.0000 H   0  0  0  0  0
    5.4865   -0.9657    0.0000 H   0  0  0  0  0
    4.9588   -2.0240    0.0000 H   0  0  0  0  0
    5.1534   -0.7336    0.0000 H   0  0  0  0  0
    5.5918   -1.4930    0.0000 H   0  0  0  0  0
    6.3512   -1.0545    0.0000 H   0  0  0  0  0
    2.6822    2.7711    0.0000 H   0  0  0  0  0
    2.2438    3.5304    0.0000 H   0  0  0  0  0
    3.0031    3.9689    0.0000 H   0  0  0  0  0
    2.3625   -3.4881    0.0000 H   0  0  0  0  0
    1.4970   -3.3476    0.0000 H   0  0  0  0  0
    1.6375   -2.4822    0.0000 H   0  0  0  0  0
    4.9524    2.5011    0.0000 H   0  0  0  0  0
    6.5194    2.3884    0.0000 H   0  0  0  0  0
    5.7261    1.3355    0.0000 H   0  0  0  0  0
    4.6716   -2.8214    0.0000 H   0  0  0  0  0
    3.0279   -0.4504    0.0000 H   0  0  0  0  0
    9.4266    0.0354    0.0000 H   0  0  0  0  0
    8.7550    0.7071    0.0000 H   0  0  0  0  0
    2.1469   -1.1050    0.0000 H   0  0  0  0  0
 16  1  1  6  0  0
  1 22  1  0  0  0
  2  9  1  0  0  0
  2 26  1  0  0  0
 17  3  1  1  0  0
  3 27  1  0  0  0
  4 19  1  0  0  0
  4 28  1  0  0  0
  5 18  1  0  0  0
  5 20  1  0  0  0
 13  6  1  6  0  0
  6 21  1  0  0  0
  7 22  2  0  0  0
  8 23  2  0  0  0
 15  9  1  1  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 14 10  1  6  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 22  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 24  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 15 19  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 19 23  1  0  0  0
 19 43  1  0  0  0
 20 25  1  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 47  1  0  0  0
M  END
>  <ID>
343

>  <ID_CPDBAS_original>
649

>  <Chemical name>
Fusarenon-X

>  <CAS_RN>
23255-69-8

>  <TD50_Rat>
NP

$$$$
370
 OpenBabel09110715422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4030   -2.0950    0.0000 O   0  0  0  0  0
    4.2690    2.4050    0.0000 O   0  0  0  0  0
    2.5369    1.4050    0.0000 O   0  0  0  0  0
    6.0010    1.4050    0.0000 O   0  0  0  0  0
    5.1350   -2.0950    0.0000 O   0  0  0  0  0
    4.2690   -1.5950    0.0000 C   0  0  0  0  0
    4.2690    1.4050    0.0000 C   0  0  0  0  0
    3.4030    0.9050    0.0000 C   0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  0  0  0
    3.4030   -2.7150    0.0000 H   0  0  0  0  0
    4.8059    2.7150    0.0000 H   0  0  0  0  0
    2.0000    1.0950    0.0000 H   0  0  0  0  0
    6.5380    1.0950    0.0000 H   0  0  0  0  0
    2.8660   -0.4050    0.0000 H   0  0  0  0  0
    5.6719   -0.4050    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 13  1  0  0  0
  2  7  1  0  0  0
  2 14  1  0  0  0
  3  8  1  0  0  0
  3 15  1  0  0  0
  4  9  1  0  0  0
  4 16  1  0  0  0
  5  6  2  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 12  1  0  0  0
  9 11  2  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 18  1  0  0  0
 12 17  1  0  0  0
M  END
>  <ID>
344

>  <ID_CPDBAS_original>
650

>  <Chemical name>
Gallic acid

>  <CAS_RN>
149-91-7

>  <TD50_Rat>
NP

$$$$
37147
 OpenBabel09110715422D

 46 45  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.2500    0.0000 O   0  0  0  0  0
   12.0632    0.2500    0.0000 O   0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0
   10.3312    0.2500    0.0000 C   0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0
   11.1972    0.7500    0.0000 C   0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0
    9.4651   -0.2500    0.0000 C   0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0
    9.8312    1.1160    0.0000 C   0  0  0  0  0
   10.8312   -0.6160    0.0000 C   0  0  0  0  0
    4.7690   -1.1160    0.0000 C   0  0  0  0  0
    3.7690    0.6160    0.0000 C   0  0  0  0  0
    2.0000   -0.5600    0.0000 H   0  0  0  0  0
   12.6002    0.5600    0.0000 H   0  0  0  0  0
   11.5957    1.2249    0.0000 H   0  0  0  0  0
    3.8015   -1.2249    0.0000 H   0  0  0  0  0
    3.0044   -1.2249    0.0000 H   0  0  0  0  0
   10.7987    1.2249    0.0000 H   0  0  0  0  0
    5.5335    0.7249    0.0000 H   0  0  0  0  0
    4.7365    0.7249    0.0000 H   0  0  0  0  0
    9.8637   -0.7249    0.0000 H   0  0  0  0  0
    9.0666   -0.7249    0.0000 H   0  0  0  0  0
    5.6025   -0.7249    0.0000 H   0  0  0  0  0
    6.3996   -0.7249    0.0000 H   0  0  0  0  0
    8.2006    0.7249    0.0000 H   0  0  0  0  0
    8.9976    0.7249    0.0000 H   0  0  0  0  0
    8.1316   -0.7249    0.0000 H   0  0  0  0  0
    7.3346   -0.7249    0.0000 H   0  0  0  0  0
    6.4685    0.7249    0.0000 H   0  0  0  0  0
    7.2656    0.7249    0.0000 H   0  0  0  0  0
    9.2942    0.8060    0.0000 H   0  0  0  0  0
    9.5212    1.6530    0.0000 H   0  0  0  0  0
    3.4590    1.1530    0.0000 H   0  0  0  0  0
    4.3059    0.9260    0.0000 H   0  0  0  0  0
   10.3681    1.4260    0.0000 H   0  0  0  0  0
   11.3681   -0.3060    0.0000 H   0  0  0  0  0
   11.1412   -1.1530    0.0000 H   0  0  0  0  0
   10.2942   -0.9260    0.0000 H   0  0  0  0  0
    5.3059   -0.8060    0.0000 H   0  0  0  0  0
    5.0790   -1.6530    0.0000 H   0  0  0  0  0
    4.2321   -1.4260    0.0000 H   0  0  0  0  0
    3.2321    0.3060    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1 17  1  0  0  0
  2  6  1  0  0  0
  2 18  1  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  3 15  1  0  0  0
  3 16  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6 19  1  0  0  0
  6 22  1  0  0  0
  7  9  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 10  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 11  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 12  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 16 46  1  0  0  0
M  END
>  <ID>
345

>  <ID_CPDBAS_original>
651

>  <Chemical name>
Gemcadiol

>  <CAS_RN>
35449-36-6

>  <TD50_Rat>
NP

$$$$
3463
 OpenBabel09110715422D

 40 40  0  0  0  0  0  0  0  0999 V2000
    3.7321   -1.0600    0.0000 O   0  0  0  0  0
    6.3301    3.4400    0.0000 O   0  0  0  0  0
    4.5981    3.4400    0.0000 O   0  0  0  0  0
    5.4641    1.9400    0.0000 C   0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0
    6.4641    1.9400    0.0000 C   0  0  0  0  0
    4.4641    1.9400    0.0000 C   0  0  0  0  0
    2.0000   -2.0600    0.0000 C   0  0  0  0  0
    5.4641   -4.0600    0.0000 C   0  0  0  0  0
    5.4641    2.9400    0.0000 C   0  0  0  0  0
    3.7321   -2.0600    0.0000 C   0  0  0  0  0
    2.8660   -2.5600    0.0000 C   0  0  0  0  0
    4.5981   -3.5600    0.0000 C   0  0  0  0  0
    4.5981   -2.5600    0.0000 C   0  0  0  0  0
    2.8660   -3.5600    0.0000 C   0  0  0  0  0
    3.7321   -4.0600    0.0000 C   0  0  0  0  0
    6.3301    4.0600    0.0000 H   0  0  0  0  0
    5.2087   -0.4523    0.0000 H   0  0  0  0  0
    4.8101   -1.1426    0.0000 H   0  0  0  0  0
    6.0747    1.0477    0.0000 H   0  0  0  0  0
    5.6762    0.3574    0.0000 H   0  0  0  0  0
    4.3860    1.0226    0.0000 H   0  0  0  0  0
    3.9875    0.3323    0.0000 H   0  0  0  0  0
    6.4641    1.3200    0.0000 H   0  0  0  0  0
    7.0841    1.9400    0.0000 H   0  0  0  0  0
    6.4641    2.5600    0.0000 H   0  0  0  0  0
    4.4641    2.5600    0.0000 H   0  0  0  0  0
    3.8441    1.9400    0.0000 H   0  0  0  0  0
    4.4641    1.3200    0.0000 H   0  0  0  0  0
    2.3100   -1.5231    0.0000 H   0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0
    1.6900   -2.5969    0.0000 H   0  0  0  0  0
    5.1541   -4.5969    0.0000 H   0  0  0  0  0
    5.7741   -3.5231    0.0000 H   0  0  0  0  0
    6.0010   -4.3700    0.0000 H   0  0  0  0  0
    5.1350   -2.2500    0.0000 H   0  0  0  0  0
    2.3291   -3.8700    0.0000 H   0  0  0  0  0
    3.7321   -4.6800    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1 13  1  0  0  0
  2 12  1  0  0  0
  2 19  1  0  0  0
  3 12  2  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  4 12  1  0  0  0
  5  7  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 14  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 15  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 13 14  2  0  0  0
 13 16  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 18  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
M  END
>  <ID>
346

>  <ID_CPDBAS_original>
652

>  <Chemical name>
Gemfibrozil

>  <CAS_RN>
25812-30-0

>  <TD50_Rat>
NP

$$$$
49971
 OpenBabel09110715422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.6069   -1.4354    0.0000 N   0  0  0  0  0
    5.9787   -0.1136    0.0000 N   0  0  0  0  0
    4.2937   -0.8983    0.0000 N   0  0  0  0  0
    5.4787    1.4252    0.0000 N   0  0  0  0  0
    7.6011    2.0243    0.0000 C   0  0  0  0  0
    3.2732   -0.6896    0.0000 C   0  0  0  0  0
    4.9787   -0.1136    0.0000 C   0  0  0  0  0
    6.2877    0.8375    0.0000 C   0  0  0  0  0
    4.6697    0.8375    0.0000 C   0  0  0  0  0
    7.3031    1.0697    0.0000 C   0  0  0  0  0
    6.6637   -0.8983    0.0000 C   0  0  0  0  0
    2.9513    0.3010    0.0000 C   0  0  0  0  0
    3.6543    1.0697    0.0000 C   0  0  0  0  0
    8.0060    0.3010    0.0000 C   0  0  0  0  0
    7.6842   -0.6896    0.0000 C   0  0  0  0  0
    2.0000   -1.3088    0.0000 H   0  0  0  0  0
    2.8008   -2.0243    0.0000 H   0  0  0  0  0
    8.1929    1.8395    0.0000 H   0  0  0  0  0
    7.7859    2.6161    0.0000 H   0  0  0  0  0
    7.0093    2.2090    0.0000 H   0  0  0  0  0
    6.4653   -1.4857    0.0000 H   0  0  0  0  0
    2.3454    0.4323    0.0000 H   0  0  0  0  0
    3.4695    1.6615    0.0000 H   0  0  0  0  0
    8.6120    0.4323    0.0000 H   0  0  0  0  0
    8.0972   -1.1520    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  2 11  1  0  0  0
  3  6  2  0  0  0
  3  7  1  0  0  0
  4  8  2  0  0  0
  4  9  1  0  0  0
  5 10  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6 12  1  0  0  0
  7  9  2  0  0  0
  8 10  1  0  0  0
  9 13  1  0  0  0
 10 14  2  0  0  0
 11 15  2  0  0  0
 11 21  1  0  0  0
 12 13  2  0  0  0
 12 22  1  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 25  1  0  0  0
M  END
>  <ID>
347

>  <ID_CPDBAS_original>
657

>  <Chemical name>
Glu-P-1

>  <CAS_RN>
67730-11-4

>  <TD50_Rat>
4.69

$$$$
49970
 OpenBabel09110715422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.6069   -1.1358    0.0000 N   0  0  0  0  0
    5.9787    0.1859    0.0000 N   0  0  0  0  0
    4.2937   -0.5988    0.0000 N   0  0  0  0  0
    5.4787    1.7248    0.0000 N   0  0  0  0  0
    3.2732   -0.3901    0.0000 C   0  0  0  0  0
    4.9787    0.1859    0.0000 C   0  0  0  0  0
    6.2877    1.1370    0.0000 C   0  0  0  0  0
    4.6697    1.1370    0.0000 C   0  0  0  0  0
    6.6637   -0.5988    0.0000 C   0  0  0  0  0
    2.9513    0.6005    0.0000 C   0  0  0  0  0
    7.3031    1.3692    0.0000 C   0  0  0  0  0
    3.6543    1.3692    0.0000 C   0  0  0  0  0
    7.6842   -0.3901    0.0000 C   0  0  0  0  0
    8.0060    0.6005    0.0000 C   0  0  0  0  0
    2.0000   -1.0093    0.0000 H   0  0  0  0  0
    2.8008   -1.7248    0.0000 H   0  0  0  0  0
    6.4653   -1.1862    0.0000 H   0  0  0  0  0
    2.3454    0.7318    0.0000 H   0  0  0  0  0
    7.4879    1.9610    0.0000 H   0  0  0  0  0
    3.4695    1.9610    0.0000 H   0  0  0  0  0
    8.0972   -0.8525    0.0000 H   0  0  0  0  0
    8.6120    0.7318    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  2  9  1  0  0  0
  3  5  2  0  0  0
  3  6  1  0  0  0
  4  7  2  0  0  0
  4  8  1  0  0  0
  5 10  1  0  0  0
  6  8  2  0  0  0
  7 11  1  0  0  0
  8 12  1  0  0  0
  9 13  2  0  0  0
  9 17  1  0  0  0
 10 12  2  0  0  0
 10 18  1  0  0  0
 11 14  2  0  0  0
 11 19  1  0  0  0
 12 20  1  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 14 22  1  0  0  0
M  END
>  <ID>
348

>  <ID_CPDBAS_original>
658

>  <Chemical name>
Glu-P-2

>  <CAS_RN>
67730-10-3

>  <TD50_Rat>
42.3

$$$$
7290
 OpenBabel09110715422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.4050    0.0000 Cl  0  0  0  0  0
    3.7321   -0.5950    0.0000 O   0  0  0  0  0
    5.4641    0.4050    0.0000 O   0  0  0  0  0
    3.7321    0.4050    0.0000 C   0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  0  0  0
    3.1951   -0.9050    0.0000 H   0  0  0  0  0
    6.0010    0.7150    0.0000 H   0  0  0  0  0
    4.2690    0.0950    0.0000 H   0  0  0  0  0
    3.2646    1.3799    0.0000 H   0  0  0  0  0
    2.4675    1.3799    0.0000 H   0  0  0  0  0
    4.9966    1.3799    0.0000 H   0  0  0  0  0
    4.1995    1.3799    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  2  4  1  0  0  0
  2  7  1  0  0  0
  3  6  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
M  END
>  <ID>
349

>  <ID_CPDBAS_original>
664

>  <Chemical name>
3-Chloro-1,2-propanediol

>  <CAS_RN>
96-24-2

>  <TD50_Rat>
NP

$$$$
13002
 OpenBabel09110715422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.9030    1.1830    0.0000 O   0  0  0  0  0
    2.5369   -1.1830    0.0000 O   0  0  0  0  0
    3.4030    0.3170    0.0000 C   0  0  0  0  0
    4.4030    0.3170    0.0000 C   0  0  0  0  0
    2.5369   -0.1830    0.0000 C   0  0  0  0  0
    2.9646    0.7554    0.0000 H   0  0  0  0  0
    4.5106   -0.2936    0.0000 H   0  0  0  0  0
    4.9856    0.5290    0.0000 H   0  0  0  0  0
    2.0000    0.1270    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
  2  5  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
M  END
>  <ID>
350

>  <ID_CPDBAS_original>
665

>  <Chemical name>
Glycidaldehyde

>  <CAS_RN>
765-34-4

>  <TD50_Rat>
NP

$$$$
11164
 OpenBabel09110715422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.1830    0.0000 O   0  0  0  0  0
    4.7690    0.6830    0.0000 O   0  0  0  0  0
    3.4030   -0.6830    0.0000 C   0  0  0  0  0
    4.2690   -0.1830    0.0000 C   0  0  0  0  0
    5.2690   -0.1830    0.0000 C   0  0  0  0  0
    2.0000   -0.4930    0.0000 H   0  0  0  0  0
    3.0044   -1.1580    0.0000 H   0  0  0  0  0
    3.8015   -1.1580    0.0000 H   0  0  0  0  0
    3.8306    0.2554    0.0000 H   0  0  0  0  0
    5.3766   -0.7936    0.0000 H   0  0  0  0  0
    5.8516    0.0290    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  6  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
M  END
>  <ID>
351

>  <ID_CPDBAS_original>
666

>  <Chemical name>
Glycidol

>  <CAS_RN>
556-52-5

>  <TD50_Rat>
4.28

$$$$
750
 OpenBabel09110715422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0
    5.1350    0.2500    0.0000 N   0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0
    5.6719    0.5600    0.0000 H   0  0  0  0  0
    5.1350   -0.3700    0.0000 H   0  0  0  0  0
    4.6675    1.2249    0.0000 H   0  0  0  0  0
    3.8705    1.2249    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  6  1  0  0  0
  2  5  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
M  END
>  <ID>
352

>  <ID_CPDBAS_original>
667

>  <Chemical name>
Glycine

>  <CAS_RN>
56-40-6

>  <TD50_Rat>
25700

$$$$
10114
 OpenBabel09110715422D

 80 84  0  0  0  0  0  0  0  0999 V2000
    2.5357   -3.0234    0.0000 O   0  0  0  0  0
   11.2187    3.0885    0.0000 O   0  0  0  0  0
    9.7088    3.9372    0.0000 O   0  0  0  0  0
    5.3307    0.5289    0.0000 O   0  0  0  0  0
    3.8467   -3.9372    0.0000 C   0  0  0  0  0
    4.8467   -3.9333    0.0000 C   0  0  0  0  0
    7.7056   -2.2371    0.0000 C   0  0  0  0  0
    5.2945   -0.4779    0.0000 C   0  0  0  0  0
   10.5987   -0.4435    0.0000 C   0  0  0  0  0
    9.2188    3.0654    0.0000 C   0  0  0  0  0
    8.2709   -1.9107    0.0000 C   0  0  0  0  0
    4.3433   -3.0692    0.0000 C   0  0  0  0  0
    7.0628   -1.4711    0.0000 C   0  0  0  0  0
    5.2868   -1.4779    0.0000 C   0  0  0  0  0
    9.7288    0.0498    0.0000 C   0  0  0  0  0
    9.7288    2.2052    0.0000 C   0  0  0  0  0
    7.9288   -0.9711    0.0000 C   0  0  0  0  0
    3.4037   -2.5267    0.0000 C   0  0  0  0  0
    5.2787   -2.5195    0.0000 C   0  0  0  0  0
    6.1968   -0.9711    0.0000 C   0  0  0  0  0
    8.8228    0.5636    0.0000 C   0  0  0  0  0
    8.7977    1.6483    0.0000 C   0  0  0  0  0
   10.6726    0.5850    0.0000 C   0  0  0  0  0
    9.7288   -0.9919    0.0000 C   0  0  0  0  0
    4.3599   -0.9138    0.0000 C   0  0  0  0  0
    7.0789   -2.5126    0.0000 C   0  0  0  0  0
   10.6726    1.6700    0.0000 C   0  0  0  0  0
    8.8228   -1.5057    0.0000 C   0  0  0  0  0
    3.4120   -1.4418    0.0000 C   0  0  0  0  0
    6.1808   -3.0403    0.0000 C   0  0  0  0  0
   10.2188    3.0770    0.0000 C   0  0  0  0  0
    6.1968    0.0289    0.0000 C   0  0  0  0  0
    7.9288    0.0289    0.0000 C   0  0  0  0  0
    7.0628    0.5289    0.0000 C   0  0  0  0  0
    2.0000   -2.7113    0.0000 H   0  0  0  0  0
   11.5225    3.6290    0.0000 H   0  0  0  0  0
    3.3085   -3.6292    0.0000 H   0  0  0  0  0
    3.5387   -4.4753    0.0000 H   0  0  0  0  0
    5.3824   -3.6212    0.0000 H   0  0  0  0  0
    4.3848   -4.2451    0.0000 H   0  0  0  0  0
    4.3109   -4.2454    0.0000 H   0  0  0  0  0
    5.1587   -4.4691    0.0000 H   0  0  0  0  0
    7.2306   -2.6356    0.0000 H   0  0  0  0  0
    8.1041   -2.7120    0.0000 H   0  0  0  0  0
    8.1805   -1.8386    0.0000 H   0  0  0  0  0
    5.9145   -0.4827    0.0000 H   0  0  0  0  0
    5.2993    0.1421    0.0000 H   0  0  0  0  0
    4.6745   -0.4731    0.0000 H   0  0  0  0  0
   10.9045    0.0958    0.0000 H   0  0  0  0  0
   11.1380   -0.7494    0.0000 H   0  0  0  0  0
   10.2928   -0.9829    0.0000 H   0  0  0  0  0
    8.6855    2.7492    0.0000 H   0  0  0  0  0
    8.9027    3.5987    0.0000 H   0  0  0  0  0
    9.7522    3.3816    0.0000 H   0  0  0  0  0
    8.8535   -1.6986    0.0000 H   0  0  0  0  0
    8.4830   -2.4933    0.0000 H   0  0  0  0  0
    7.6883   -2.1228    0.0000 H   0  0  0  0  0
    3.4025   -3.1467    0.0000 H   0  0  0  0  0
    5.2818   -3.3195    0.0000 H   0  0  0  0  0
    6.8896   -0.5711    0.0000 H   0  0  0  0  0
    9.5093    0.9742    0.0000 H   0  0  0  0  0
    8.5752    2.2270    0.0000 H   0  0  0  0  0
    8.1894    1.5281    0.0000 H   0  0  0  0  0
   10.8817    0.0013    0.0000 H   0  0  0  0  0
   11.2835    0.6911    0.0000 H   0  0  0  0  0
   10.3397   -0.8858    0.0000 H   0  0  0  0  0
    9.9379   -1.5756    0.0000 H   0  0  0  0  0
    4.7681   -0.4472    0.0000 H   0  0  0  0  0
    3.9700   -0.4318    0.0000 H   0  0  0  0  0
    7.2969   -3.0930    0.0000 H   0  0  0  0  0
    7.6880   -2.3971    0.0000 H   0  0  0  0  0
   10.8817    2.2537    0.0000 H   0  0  0  0  0
   11.2835    1.5639    0.0000 H   0  0  0  0  0
    8.4182   -1.9755    0.0000 H   0  0  0  0  0
    9.2164   -1.9847    0.0000 H   0  0  0  0  0
    2.8004   -1.5431    0.0000 H   0  0  0  0  0
    3.2075   -0.8565    0.0000 H   0  0  0  0  0
    5.7835   -3.5163    0.0000 H   0  0  0  0  0
    6.5818   -3.5132    0.0000 H   0  0  0  0  0
    7.0628    1.1489    0.0000 H   0  0  0  0  0
 18  1  1  1  0  0
  1 35  1  0  0  0
  2 31  1  0  0  0
  2 36  1  0  0  0
  3 31  2  0  0  0
  4 32  2  0  0  0
  5 12  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  5 40  1  0  0  0
  6 12  1  0  0  0
  6 39  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
 13  7  1  1  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
 14  8  1  1  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
 15  9  1  1  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 16 10  1  6  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 10 54  1  0  0  0
 17 11  1  6  0  0
 11 55  1  0  0  0
 11 56  1  0  0  0
 11 57  1  0  0  0
 12 18  1  0  0  0
 12 19  1  0  0  0
 13 17  1  0  0  0
 13 20  1  0  0  0
 13 26  1  0  0  0
 14 19  1  0  0  0
 14 20  1  0  0  0
 14 25  1  0  0  0
 15 21  1  0  0  0
 15 23  1  0  0  0
 15 24  1  0  0  0
 16 22  1  0  0  0
 16 27  1  0  0  0
 16 31  1  0  0  0
 17 28  1  0  0  0
 17 33  1  0  0  0
 18 29  1  0  0  0
 18 58  1  0  0  0
 19 30  1  0  0  0
 19 59  1  6  0  0
 20 32  1  0  0  0
 20 60  1  6  0  0
 21 22  1  0  0  0
 21 33  1  0  0  0
 21 61  1  1  0  0
 22 62  1  0  0  0
 22 63  1  0  0  0
 23 27  1  0  0  0
 23 64  1  0  0  0
 23 65  1  0  0  0
 24 28  1  0  0  0
 24 66  1  0  0  0
 24 67  1  0  0  0
 25 29  1  0  0  0
 25 68  1  0  0  0
 25 69  1  0  0  0
 26 30  1  0  0  0
 26 70  1  0  0  0
 26 71  1  0  0  0
 27 72  1  0  0  0
 27 73  1  0  0  0
 28 74  1  0  0  0
 28 75  1  0  0  0
 29 76  1  0  0  0
 29 77  1  0  0  0
 30 78  1  0  0  0
 30 79  1  0  0  0
 32 34  1  0  0  0
 33 34  2  0  0  0
 34 80  1  0  0  0
M  END
>  <ID>
353

>  <ID_CPDBAS_original>
669

>  <Chemical name>
Glycyrrhetinic acid

>  <CAS_RN>
471-53-4

>  <TD50_Rat>
NP

$$$$
442514
 OpenBabel09110715422D

 36 39  0  0  0  0  0  0  0  0999 V2000
    7.8003    1.3865    0.0000 O   0  0  0  0  0
    4.3198    3.4211    0.0000 O   0  0  0  0  0
    5.4812   -3.1701    0.0000 O   0  0  0  0  0
    7.5123   -3.3818    0.0000 O   0  0  0  0  0
    2.5381    2.4107    0.0000 O   0  0  0  0  0
    6.0683    2.3865    0.0000 O   0  0  0  0  0
    6.9343    0.8865    0.0000 C   0  0  0  0  0
    6.0683    0.3865    0.0000 C   0  0  0  0  0
    6.9343    1.8865    0.0000 C   0  0  0  0  0
    7.6713    0.2194    0.0000 C   0  0  0  0  0
    4.3083    2.4212    0.0000 C   0  0  0  0  0
    6.0714   -2.3629    0.0000 C   0  0  0  0  0
    7.1013   -2.4702    0.0000 C   0  0  0  0  0
    3.4022    1.9073    0.0000 C   0  0  0  0  0
    5.2022    1.8865    0.0000 C   0  0  0  0  0
    6.2775   -0.5853    0.0000 C   0  0  0  0  0
    7.2662   -0.6884    0.0000 C   0  0  0  0  0
    5.2022    0.8865    0.0000 C   0  0  0  0  0
    5.6567   -1.4141    0.0000 C   0  0  0  0  0
    7.7027   -1.6273    0.0000 C   0  0  0  0  0
    3.4022    0.8657    0.0000 C   0  0  0  0  0
    4.3083    0.3518    0.0000 C   0  0  0  0  0
    8.3372    1.0765    0.0000 H   0  0  0  0  0
    3.7865    3.7373    0.0000 H   0  0  0  0  0
    5.7317   -3.7373    0.0000 H   0  0  0  0  0
    8.1292   -3.4437    0.0000 H   0  0  0  0  0
    2.0000    2.1027    0.0000 H   0  0  0  0  0
    5.4216   -0.0846    0.0000 H   0  0  0  0  0
    7.5449    1.7788    0.0000 H   0  0  0  0  0
    7.1463    2.4691    0.0000 H   0  0  0  0  0
    8.2078   -0.0914    0.0000 H   0  0  0  0  0
    8.0367    0.7203    0.0000 H   0  0  0  0  0
    5.0408   -1.3427    0.0000 H   0  0  0  0  0
    8.3200   -1.6845    0.0000 H   0  0  0  0  0
    2.8665    0.5536    0.0000 H   0  0  0  0  0
    4.3155   -0.2681    0.0000 H   0  0  0  0  0
  7  1  1  1  0  0
  1 23  1  0  0  0
  2 11  1  0  0  0
  2 24  1  0  0  0
  3 12  1  0  0  0
  3 25  1  0  0  0
  4 13  1  0  0  0
  4 26  1  0  0  0
  5 14  1  0  0  0
  5 27  1  0  0  0
  6  9  1  0  0  0
  6 15  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  8 16  1  0  0  0
  8 18  1  0  0  0
  8 28  1  1  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 17  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 14  2  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 19  1  0  0  0
 13 20  1  0  0  0
 14 21  1  0  0  0
 15 18  2  0  0  0
 16 17  1  0  0  0
 16 19  2  0  0  0
 17 20  2  0  0  0
 18 22  1  0  0  0
 19 33  1  0  0  0
 20 34  1  0  0  0
 21 22  2  0  0  0
 21 35  1  0  0  0
 22 36  1  0  0  0
M  END
>  <ID>
354

>  <ID_CPDBAS_original>
678

>  <Chemical name>
Hematoxylin

>  <CAS_RN>
517-28-2

>  <TD50_Rat>
1000

$$$$
3589
 OpenBabel09110715422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.9337    2.8293    0.0000 Cl  0  0  0  0  0
    3.9156    2.2415    0.0000 Cl  0  0  0  0  0
    5.0481   -1.0797    0.0000 Cl  0  0  0  0  0
    5.8246    1.8181    0.0000 Cl  0  0  0  0  0
    3.1140   -2.8293    0.0000 Cl  0  0  0  0  0
    7.6389   -1.7386    0.0000 Cl  0  0  0  0  0
    8.2637    0.5933    0.0000 Cl  0  0  0  0  0
    4.8291    1.8348    0.0000 C   0  0  0  0  0
    5.3069   -0.1138    0.0000 C   0  0  0  0  0
    5.5657    0.8522    0.0000 C   0  0  0  0  0
    3.5749   -1.1138    0.0000 C   0  0  0  0  0
    2.9078   -1.8508    0.0000 C   0  0  0  0  0
    3.0749   -0.2477    0.0000 C   0  0  0  0  0
    7.1389   -0.8726    0.0000 C   0  0  0  0  0
    7.3977    0.0933    0.0000 C   0  0  0  0  0
    2.0000   -1.4457    0.0000 C   0  0  0  0  0
    2.1031   -0.4569    0.0000 C   0  0  0  0  0
    3.9644   -1.5961    0.0000 H   0  0  0  0  0
    2.4254   -2.2403    0.0000 H   0  0  0  0  0
    2.8834    0.3420    0.0000 H   0  0  0  0  0
    1.4631   -1.7557    0.0000 H   0  0  0  0  0
    1.6416   -0.0429    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  2  8  1  0  0  0
  3  9  1  0  0  0
  4 10  1  0  0  0
  5 12  1  0  0  0
  6 14  1  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 11  1  0  0  0
  9 14  1  0  0  0
 10 13  1  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 18  1  0  0  0
 12 16  1  0  0  0
 12 19  1  0  0  0
 13 17  1  0  0  0
 13 20  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 22  1  0  0  0
M  END
>  <ID>
355

>  <ID_CPDBAS_original>
679

>  <Chemical name>
Heptachlor

>  <CAS_RN>
76-44-8

>  <TD50_Rat>
NP

$$$$
14276
 OpenBabel09110715422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.7071   -0.9207    0.0000 N   0  0  0  0  0
    2.7071   -0.9207    0.0000 C   0  0  0  0  0
    4.4142   -0.2136    0.0000 C   0  0  0  0  0
    2.0000   -0.2136    0.0000 C   0  0  0  0  0
    4.4142    0.7864    0.0000 C   0  0  0  0  0
    2.0000    0.7864    0.0000 C   0  0  0  0  0
    3.7071    1.4935    0.0000 C   0  0  0  0  0
    2.7071    1.4935    0.0000 C   0  0  0  0  0
    3.9444   -1.4935    0.0000 H   0  0  0  0  0
    2.1702   -1.2307    0.0000 H   0  0  0  0  0
    2.8676   -1.5196    0.0000 H   0  0  0  0  0
    4.7242   -0.7505    0.0000 H   0  0  0  0  0
    5.0131   -0.0531    0.0000 H   0  0  0  0  0
    1.4011   -0.0531    0.0000 H   0  0  0  0  0
    1.6900   -0.7505    0.0000 H   0  0  0  0  0
    5.0131    0.6259    0.0000 H   0  0  0  0  0
    4.7242    1.3233    0.0000 H   0  0  0  0  0
    1.4011    0.6259    0.0000 H   0  0  0  0  0
    4.2440    1.8035    0.0000 H   0  0  0  0  0
    3.5466    2.0924    0.0000 H   0  0  0  0  0
    1.6900    1.3233    0.0000 H   0  0  0  0  0
    2.8676    2.0924    0.0000 H   0  0  0  0  0
    2.1702    1.8035    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  9  1  0  0  0
  2  4  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  5  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  6  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5  7  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  8  1  0  0  0
  6 18  1  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
M  END
>  <ID>
356

>  <ID_CPDBAS_original>
680

>  <Chemical name>
Heptamethyleneimine

>  <CAS_RN>
1121-92-2

>  <TD50_Rat>
NP

$$$$
8127
 OpenBabel09110715422D

 25 24  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.0600    0.0000 N   0  0  0  0  0
    3.4030    0.5600    0.0000 C   0  0  0  0  0
    4.2690    0.0600    0.0000 C   0  0  0  0  0
    5.1350    0.5600    0.0000 C   0  0  0  0  0
    6.0010    0.0600    0.0000 C   0  0  0  0  0
    6.8671    0.5600    0.0000 C   0  0  0  0  0
    7.7331    0.0600    0.0000 C   0  0  0  0  0
    8.5991    0.5600    0.0000 C   0  0  0  0  0
    2.5369   -0.5600    0.0000 H   0  0  0  0  0
    2.0000    0.3700    0.0000 H   0  0  0  0  0
    3.8015    1.0349    0.0000 H   0  0  0  0  0
    3.0044    1.0349    0.0000 H   0  0  0  0  0
    3.8705   -0.4149    0.0000 H   0  0  0  0  0
    4.6675   -0.4149    0.0000 H   0  0  0  0  0
    5.5335    1.0349    0.0000 H   0  0  0  0  0
    4.7365    1.0349    0.0000 H   0  0  0  0  0
    5.6025   -0.4149    0.0000 H   0  0  0  0  0
    6.3996   -0.4149    0.0000 H   0  0  0  0  0
    7.2656    1.0349    0.0000 H   0  0  0  0  0
    6.4685    1.0349    0.0000 H   0  0  0  0  0
    7.3346   -0.4149    0.0000 H   0  0  0  0  0
    8.1316   -0.4149    0.0000 H   0  0  0  0  0
    8.2891    1.0969    0.0000 H   0  0  0  0  0
    9.1360    0.8700    0.0000 H   0  0  0  0  0
    8.9091    0.0231    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
M  END
>  <ID>
357

>  <ID_CPDBAS_original>
681

>  <Chemical name>
Heptylamine

>  <CAS_RN>
111-68-2

>  <TD50_Rat>
NP

$$$$
8370
 OpenBabel09110715422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.7321    2.0000    0.0000 Cl  0  0  0  0  0
    2.0000    1.0000    0.0000 Cl  0  0  0  0  0
    5.4641    1.0000    0.0000 Cl  0  0  0  0  0
    2.0000   -1.0000    0.0000 Cl  0  0  0  0  0
    5.4641   -1.0000    0.0000 Cl  0  0  0  0  0
    3.7321   -2.0000    0.0000 Cl  0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
  1  7  1  0  0  0
  2  8  1  0  0  0
  3  9  1  0  0  0
  4 10  1  0  0  0
  5 11  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 10  1  0  0  0
  9 11  2  0  0  0
 10 12  2  0  0  0
 11 12  1  0  0  0
M  END
>  <ID>
358

>  <ID_CPDBAS_original>
682

>  <Chemical name>
Hexachlorobenzene

>  <CAS_RN>
118-74-1

>  <TD50_Rat>
3.86

$$$$
6901
 OpenBabel09110715422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.2500    0.0000 Cl  0  0  0  0  0
    2.8660    1.2500    0.0000 Cl  0  0  0  0  0
    6.3301    0.2500    0.0000 Cl  0  0  0  0  0
    5.4641   -1.2500    0.0000 Cl  0  0  0  0  0
    3.7321   -1.2500    0.0000 Cl  0  0  0  0  0
    4.5981    1.2500    0.0000 Cl  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
  1  7  1  0  0  0
  2  7  1  0  0  0
  3  8  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
  7  9  2  0  0  0
  8 10  2  0  0  0
  9 10  1  0  0  0
M  END
>  <ID>
359

>  <ID_CPDBAS_original>
683

>  <Chemical name>
Hexachloro-1,3-butadiene

>  <CAS_RN>
87-68-3

>  <TD50_Rat>
65.8

$$$$
727
 OpenBabel09110715422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.4641    1.0000    0.0000 Cl  0  0  0  0  0
    5.4641   -1.0000    0.0000 Cl  0  0  0  0  0
    3.7321   -2.0000    0.0000 Cl  0  0  0  0  0
    2.0000   -1.0000    0.0000 Cl  0  0  0  0  0
    2.0000    1.0000    0.0000 Cl  0  0  0  0  0
    3.7321    2.0000    0.0000 Cl  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    4.2690    1.3100    0.0000 H   0  0  0  0  0
    2.8660    1.1200    0.0000 H   0  0  0  0  0
    2.8660   -1.1200    0.0000 H   0  0  0  0  0
    4.2690   -1.3100    0.0000 H   0  0  0  0  0
    4.5981   -1.1200    0.0000 H   0  0  0  0  0
    4.5981    1.1200    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  2 10  1  0  0  0
  3  8  1  0  0  0
  4  7  1  0  0  0
  5  9  1  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 15  1  0  0  0
  8 10  1  0  0  0
  8 16  1  0  0  0
  9 11  1  0  0  0
  9 14  1  0  0  0
 10 12  1  0  0  0
 10 17  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 12 18  1  0  0  0
M  END
>  <ID>
360

>  <ID_CPDBAS_original>
684

>  <Chemical name>
alpha-1,2,3,4,5,6-Hexachlorocyclohexane

>  <CAS_RN>
319-84-6

>  <TD50_Rat>
11.2

$$$$
6478
 OpenBabel09110715422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.3479    1.5784    0.0000 Cl  0  0  0  0  0
    3.1723    1.5784    0.0000 Cl  0  0  0  0  0
    2.0000    0.4907    0.0000 Cl  0  0  0  0  0
    5.5201    0.4907    0.0000 Cl  0  0  0  0  0
    2.6723   -1.5784    0.0000 Cl  0  0  0  0  0
    4.8479   -1.5784    0.0000 Cl  0  0  0  0  0
    3.7601    0.7694    0.0000 C   0  0  0  0  0
    2.9511    0.1816    0.0000 C   0  0  0  0  0
    4.5691    0.1816    0.0000 C   0  0  0  0  0
    3.2601   -0.7694    0.0000 C   0  0  0  0  0
    4.2601   -0.7694    0.0000 C   0  0  0  0  0
  1  7  1  0  0  0
  2  7  1  0  0  0
  3  8  1  0  0  0
  4  9  1  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  8 10  2  0  0  0
  9 11  2  0  0  0
 10 11  1  0  0  0
M  END
>  <ID>
361

>  <ID_CPDBAS_original>
688

>  <Chemical name>
Hexachlorocyclopentadiene

>  <CAS_RN>
77-47-4

>  <TD50_Rat>
NP

$$$$
6214
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.7500    0.0000 Cl  0  0  0  0  0
    2.3660    0.6160    0.0000 Cl  0  0  0  0  0
    3.3660   -1.1160    0.0000 Cl  0  0  0  0  0
    4.5981    0.7500    0.0000 Cl  0  0  0  0  0
    3.2321    1.1160    0.0000 Cl  0  0  0  0  0
    4.2321   -0.6160    0.0000 Cl  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
  1  7  1  0  0  0
  2  7  1  0  0  0
  3  7  1  0  0  0
  4  8  1  0  0  0
  5  8  1  0  0  0
  6  8  1  0  0  0
  7  8  1  0  0  0
M  END
>  <ID>
362

>  <ID_CPDBAS_original>
689

>  <Chemical name>
Hexachloroethane

>  <CAS_RN>
67-72-1

>  <TD50_Rat>
55.4

$$$$
3598
 OpenBabel09110715422D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.2386    0.1416    0.0000 Cl  0  0  0  0  0
    6.0010   -1.2057    0.0000 Cl  0  0  0  0  0
    6.9226    2.0209    0.0000 Cl  0  0  0  0  0
    6.0010   -3.2057    0.0000 Cl  0  0  0  0  0
    2.5369   -3.2057    0.0000 Cl  0  0  0  0  0
    3.6675    3.2057    0.0000 Cl  0  0  0  0  0
    2.5369   -1.2057    0.0000 O   0  0  0  0  0
    2.9834    1.3264    0.0000 O   0  0  0  0  0
    4.2690   -0.2057    0.0000 C   0  0  0  0  0
    5.1350   -1.7057    0.0000 C   0  0  0  0  0
    5.5958    0.9076    0.0000 C   0  0  0  0  0
    5.1350   -2.7057    0.0000 C   0  0  0  0  0
    5.9378    1.8473    0.0000 C   0  0  0  0  0
    4.3102    2.4397    0.0000 C   0  0  0  0  0
    3.4030   -2.7057    0.0000 C   0  0  0  0  0
    3.4030   -1.7057    0.0000 C   0  0  0  0  0
    3.9682    1.5000    0.0000 C   0  0  0  0  0
    4.2690   -1.2057    0.0000 C   0  0  0  0  0
    4.6110    0.7340    0.0000 C   0  0  0  0  0
    5.2950    2.6133    0.0000 C   0  0  0  0  0
    4.2690   -3.2057    0.0000 C   0  0  0  0  0
    2.0000   -1.5157    0.0000 H   0  0  0  0  0
    2.5849    1.8013    0.0000 H   0  0  0  0  0
    3.8180    0.2197    0.0000 H   0  0  0  0  0
    4.8796   -0.3134    0.0000 H   0  0  0  0  0
    4.2690   -3.8257    0.0000 H   0  0  0  0  0
    5.5071    3.1960    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  2 10  1  0  0  0
  3 13  1  0  0  0
  4 12  1  0  0  0
  5 15  1  0  0  0
  6 14  1  0  0  0
  7 16  1  0  0  0
  7 22  1  0  0  0
  8 17  1  0  0  0
  8 23  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 12  2  0  0  0
 10 18  1  0  0  0
 11 13  2  0  0  0
 11 19  1  0  0  0
 12 21  1  0  0  0
 13 20  1  0  0  0
 14 17  1  0  0  0
 14 20  2  0  0  0
 15 16  1  0  0  0
 15 21  2  0  0  0
 16 18  2  0  0  0
 17 19  2  0  0  0
 20 27  1  0  0  0
 21 26  1  0  0  0
M  END
>  <ID>
363

>  <ID_CPDBAS_original>
690

>  <Chemical name>
Hexachlorophene

>  <CAS_RN>
70-30-4

>  <TD50_Rat>
NP

$$$$
4101
 OpenBabel09110715422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6730    1.1801    0.0000 N   0  0  0  0  0
    2.8368   -0.2682    0.0000 N   0  0  0  0  0
    4.5092   -0.2682    0.0000 N   0  0  0  0  0
    2.9819   -0.7033    0.0000 N   0  0  0  0  0
    4.5092    0.6973    0.0000 C   0  0  0  0  0
    2.8368    0.6973    0.0000 C   0  0  0  0  0
    3.6730   -0.5710    0.0000 C   0  0  0  0  0
    3.8876   -1.1801    0.0000 C   0  0  0  0  0
    2.9819    0.3420    0.0000 C   0  0  0  0  0
    2.0000   -0.7510    0.0000 C   0  0  0  0  0
    1.8068   -1.3401    0.0000 H   0  0  0  0  0
    1.5188   -0.3601    0.0000 H   0  0  0  0  0
    2.3885    0.1625    0.0000 H   0  0  0  0  0
    2.6383    0.8580    0.0000 H   0  0  0  0  0
    4.4127   -1.5097    0.0000 H   0  0  0  0  0
    3.5782   -1.7174    0.0000 H   0  0  0  0  0
    4.0430   -1.0685    0.0000 H   0  0  0  0  0
    3.3030   -1.0685    0.0000 H   0  0  0  0  0
    2.2262    0.5897    0.0000 H   0  0  0  0  0
    2.6247    1.2799    0.0000 H   0  0  0  0  0
    4.7212    1.2799    0.0000 H   0  0  0  0  0
    5.1198    0.5897    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  6  1  0  0  0
  1  9  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  2 10  1  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
  9 13  1  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
M  END
>  <ID>
364

>  <ID_CPDBAS_original>
692

>  <Chemical name>
Urotropine

>  <CAS_RN>
100-97-0

>  <TD50_Rat>
NP

$$$$
62361
 OpenBabel09110715422D

 39 39  0  0  0  0  0  0  0  0999 V2000
    5.1350    3.1550    0.0000 O   0  0  0  0  0
    6.8671    3.1550    0.0000 O   0  0  0  0  0
    3.4030   -2.8450    0.0000 O   0  0  0  0  0
    2.5369   -1.3450    0.0000 O   0  0  0  0  0
    8.5991   -2.8450    0.0000 O   0  0  0  0  0
    9.4651   -1.3450    0.0000 O   0  0  0  0  0
    6.0010    1.6550    0.0000 N   0  0  0  0  0
    4.2690   -1.3450    0.0000 N   0  0  0  0  0
    7.7331   -1.3450    0.0000 N   0  0  0  0  0
    6.0010   -1.3450    0.0000 N   0  0  0  0  0
    6.8671    0.1550    0.0000 N   0  0  0  0  0
    5.1350    0.1550    0.0000 N   0  0  0  0  0
    5.1350    2.1550    0.0000 C   0  0  0  0  0
    6.8671    2.1550    0.0000 C   0  0  0  0  0
    4.2690   -2.3450    0.0000 C   0  0  0  0  0
    3.4030   -0.8450    0.0000 C   0  0  0  0  0
    7.7331   -2.3450    0.0000 C   0  0  0  0  0
    8.5991   -0.8450    0.0000 C   0  0  0  0  0
    6.0010    0.6550    0.0000 C   0  0  0  0  0
    5.1350   -0.8450    0.0000 C   0  0  0  0  0
    6.8671   -0.8450    0.0000 C   0  0  0  0  0
    4.5981    3.4650    0.0000 H   0  0  0  0  0
    7.4040    3.4650    0.0000 H   0  0  0  0  0
    3.4030   -3.4650    0.0000 H   0  0  0  0  0
    2.0000   -1.0350    0.0000 H   0  0  0  0  0
    8.5991   -3.4650    0.0000 H   0  0  0  0  0
   10.0021   -1.0350    0.0000 H   0  0  0  0  0
    4.4810   -2.9276    0.0000 H   0  0  0  0  0
    4.8796   -2.2373    0.0000 H   0  0  0  0  0
    7.0791    1.5724    0.0000 H   0  0  0  0  0
    7.4776    2.2627    0.0000 H   0  0  0  0  0
    4.5244    2.2627    0.0000 H   0  0  0  0  0
    4.9230    1.5724    0.0000 H   0  0  0  0  0
    3.0044   -0.3701    0.0000 H   0  0  0  0  0
    3.8015   -0.3701    0.0000 H   0  0  0  0  0
    7.5210   -2.9276    0.0000 H   0  0  0  0  0
    7.1225   -2.2373    0.0000 H   0  0  0  0  0
    8.2006   -0.3701    0.0000 H   0  0  0  0  0
    8.9976   -0.3701    0.0000 H   0  0  0  0  0
  1 13  1  0  0  0
  1 22  1  0  0  0
  2 14  1  0  0  0
  2 23  1  0  0  0
  3 15  1  0  0  0
  3 24  1  0  0  0
  4 16  1  0  0  0
  4 25  1  0  0  0
  5 17  1  0  0  0
  5 26  1  0  0  0
  6 18  1  0  0  0
  6 27  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  7 19  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
  8 20  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
  9 21  1  0  0  0
 10 20  1  0  0  0
 10 21  2  0  0  0
 11 19  2  0  0  0
 11 21  1  0  0  0
 12 19  1  0  0  0
 12 20  2  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
M  END
>  <ID>
365

>  <ID_CPDBAS_original>
693

>  <Chemical name>
Hexamethylmelamine

>  <CAS_RN>
531-18-0

>  <TD50_Rat>
NP

$$$$
12679
 OpenBabel09110715422D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.7321   -0.1160    0.0000 P   0  0  0  0  0
    4.2321   -0.9821    0.0000 O   0  0  0  0  0
    4.5981    0.3840    0.0000 N   0  0  0  0  0
    2.8660   -0.6160    0.0000 N   0  0  0  0  0
    3.2321    0.7500    0.0000 N   0  0  0  0  0
    2.2321    0.7500    0.0000 C   0  0  0  0  0
    3.7321    1.6160    0.0000 C   0  0  0  0  0
    2.8660   -1.6160    0.0000 C   0  0  0  0  0
    2.0000   -0.1160    0.0000 C   0  0  0  0  0
    4.5981    1.3840    0.0000 C   0  0  0  0  0
    5.4641   -0.1160    0.0000 C   0  0  0  0  0
    2.2321    0.1300    0.0000 H   0  0  0  0  0
    1.6121    0.7500    0.0000 H   0  0  0  0  0
    2.2321    1.3700    0.0000 H   0  0  0  0  0
    3.1951    1.9260    0.0000 H   0  0  0  0  0
    4.0421    2.1530    0.0000 H   0  0  0  0  0
    4.2690    1.3060    0.0000 H   0  0  0  0  0
    3.4860   -1.6160    0.0000 H   0  0  0  0  0
    2.8660   -2.2360    0.0000 H   0  0  0  0  0
    2.2460   -1.6160    0.0000 H   0  0  0  0  0
    1.6900   -0.6530    0.0000 H   0  0  0  0  0
    1.4631    0.1940    0.0000 H   0  0  0  0  0
    2.3100    0.4209    0.0000 H   0  0  0  0  0
    3.9781    1.3840    0.0000 H   0  0  0  0  0
    4.5981    2.0040    0.0000 H   0  0  0  0  0
    5.2181    1.3840    0.0000 H   0  0  0  0  0
    5.7741    0.4209    0.0000 H   0  0  0  0  0
    6.0010   -0.4260    0.0000 H   0  0  0  0  0
    5.1541   -0.6530    0.0000 H   0  0  0  0  0
  1  2  2  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
M  END
>  <ID>
366

>  <ID_CPDBAS_original>
694

>  <Chemical name>
Hexamethylphosphoramide

>  <CAS_RN>
680-31-9

>  <TD50_Rat>
0.0344

$$$$
12332
 OpenBabel09110715422D

 21 20  0  0  0  0  0  0  0  0999 V2000
    6.3301   -1.0600    0.0000 O   0  0  0  0  0
    7.1962    0.4400    0.0000 N   0  0  0  0  0
    3.7321    0.4400    0.0000 C   0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0
    5.4641    0.4400    0.0000 C   0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0
    7.7331    0.1300    0.0000 H   0  0  0  0  0
    7.1962    1.0600    0.0000 H   0  0  0  0  0
    4.1306    0.9149    0.0000 H   0  0  0  0  0
    3.3335    0.9149    0.0000 H   0  0  0  0  0
    4.1995   -0.5349    0.0000 H   0  0  0  0  0
    4.9966   -0.5349    0.0000 H   0  0  0  0  0
    3.2646   -0.5349    0.0000 H   0  0  0  0  0
    2.4675   -0.5349    0.0000 H   0  0  0  0  0
    5.0656    0.9149    0.0000 H   0  0  0  0  0
    5.8626    0.9149    0.0000 H   0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0
  1  8  2  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  6  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  7  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6  8  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
M  END
>  <ID>
367

>  <ID_CPDBAS_original>
696

>  <Chemical name>
Hexanamide

>  <CAS_RN>
628-02-4

>  <TD50_Rat>
NP

$$$$
119193
 OpenBabel09110715422D

 41 41  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.0950    0.0000 O   0  0  0  0  0
    3.7321    4.0950    0.0000 O   0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  0  0  0
    5.4641   -1.9050    0.0000 C   0  0  0  0  0
    5.4641   -2.9050    0.0000 C   0  0  0  0  0
    6.3301   -3.4050    0.0000 C   0  0  0  0  0
    6.3301   -4.4050    0.0000 C   0  0  0  0  0
    2.0000    3.0950    0.0000 C   0  0  0  0  0
    2.0000    1.0950    0.0000 C   0  0  0  0  0
    5.4641    3.0950    0.0000 C   0  0  0  0  0
    3.7321    3.0950    0.0000 C   0  0  0  0  0
    3.7321    1.0950    0.0000 C   0  0  0  0  0
    2.8660    2.5950    0.0000 C   0  0  0  0  0
    2.8660    1.5950    0.0000 C   0  0  0  0  0
    4.5981    2.5950    0.0000 C   0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  0  0  0
    4.2690    4.4050    0.0000 H   0  0  0  0  0
    4.8101    0.1776    0.0000 H   0  0  0  0  0
    5.2087   -0.5127    0.0000 H   0  0  0  0  0
    4.3860   -1.9876    0.0000 H   0  0  0  0  0
    3.9875   -1.2973    0.0000 H   0  0  0  0  0
    5.6762   -1.3224    0.0000 H   0  0  0  0  0
    6.0747   -2.0127    0.0000 H   0  0  0  0  0
    5.2520   -3.4876    0.0000 H   0  0  0  0  0
    4.8535   -2.7973    0.0000 H   0  0  0  0  0
    6.5422   -2.8224    0.0000 H   0  0  0  0  0
    6.9407   -3.5127    0.0000 H   0  0  0  0  0
    5.7101   -4.4050    0.0000 H   0  0  0  0  0
    6.9501   -4.4050    0.0000 H   0  0  0  0  0
    6.3301   -5.0250    0.0000 H   0  0  0  0  0
    1.6900    2.5581    0.0000 H   0  0  0  0  0
    1.4631    3.4050    0.0000 H   0  0  0  0  0
    2.3100    3.6319    0.0000 H   0  0  0  0  0
    2.3100    0.5581    0.0000 H   0  0  0  0  0
    1.4631    0.7850    0.0000 H   0  0  0  0  0
    1.6900    1.6319    0.0000 H   0  0  0  0  0
    5.1541    3.6319    0.0000 H   0  0  0  0  0
    6.0010    3.4050    0.0000 H   0  0  0  0  0
    5.7741    2.5581    0.0000 H   0  0  0  0  0
    5.1350    1.2850    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1 13  1  0  0  0
  2 12  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 14  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 15  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 16  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 14  2  0  0  0
 12 16  1  0  0  0
 13 15  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 16 17  2  0  0  0
 17 41  1  0  0  0
M  END
>  <ID>
368

>  <ID_CPDBAS_original>
697

>  <Chemical name>
1-O-Hexyl-2,3,5-trimethylhydroquinone

>  <CAS_RN>
148081-72-5

>  <TD50_Rat>
NP

$$$$
146461
 OpenBabel09110715422D

 27 26  0  0  0  0  0  0  0  0999 V2000
    6.3301   -1.5000    0.0000 O   0  0  0  0  0
    8.0622    1.5000    0.0000 O   0  0  0  0  0
    7.1962    0.0000    0.0000 N   0  0  0  0  0
    8.9282    0.0000    0.0000 N   0  0  0  0  0
    7.1962   -1.0000    0.0000 N   0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    3.7321   -0.0000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0
    8.9282   -0.6200    0.0000 H   0  0  0  0  0
    9.4651    0.3100    0.0000 H   0  0  0  0  0
    5.9316    0.9749    0.0000 H   0  0  0  0  0
    6.7287    0.9749    0.0000 H   0  0  0  0  0
    5.0656   -0.4749    0.0000 H   0  0  0  0  0
    5.8626   -0.4749    0.0000 H   0  0  0  0  0
    4.9966    0.9749    0.0000 H   0  0  0  0  0
    4.1995    0.9749    0.0000 H   0  0  0  0  0
    3.3335   -0.4749    0.0000 H   0  0  0  0  0
    4.1306   -0.4749    0.0000 H   0  0  0  0  0
    3.2646    0.9749    0.0000 H   0  0  0  0  0
    2.4675    0.9749    0.0000 H   0  0  0  0  0
    1.6900    0.5369    0.0000 H   0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0
    2.3100   -0.5369    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2 12  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3 12  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
M  END
>  <ID>
369

>  <ID_CPDBAS_original>
698

>  <Chemical name>
N-Hexylnitrosourea

>  <CAS_RN>
18774-85-1

>  <TD50_Rat>
0.513

$$$$
3610
 OpenBabel09110715422D

 32 32  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.5950    0.0000 O   0  0  0  0  0
    4.2690   -3.5950    0.0000 O   0  0  0  0  0
    5.1350    1.9050    0.0000 C   0  0  0  0  0
    6.0010    2.4050    0.0000 C   0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0
    6.0010    3.4050    0.0000 C   0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0
    6.8671    3.9050    0.0000 C   0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  0  0  0
    4.2690   -2.5950    0.0000 C   0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0
    3.4030   -2.0950    0.0000 C   0  0  0  0  0
    5.1350   -2.0950    0.0000 C   0  0  0  0  0
    5.1350   -1.0950    0.0000 C   0  0  0  0  0
    2.0000   -0.9050    0.0000 H   0  0  0  0  0
    4.8059   -3.9050    0.0000 H   0  0  0  0  0
    4.9230    2.4876    0.0000 H   0  0  0  0  0
    4.5244    1.7973    0.0000 H   0  0  0  0  0
    6.2131    1.8224    0.0000 H   0  0  0  0  0
    6.6116    2.5127    0.0000 H   0  0  0  0  0
    5.7456    1.0127    0.0000 H   0  0  0  0  0
    5.3471    0.3224    0.0000 H   0  0  0  0  0
    5.7890    3.9876    0.0000 H   0  0  0  0  0
    5.3905    3.2973    0.0000 H   0  0  0  0  0
    3.6584    0.2973    0.0000 H   0  0  0  0  0
    4.0569    0.9876    0.0000 H   0  0  0  0  0
    7.1771    3.3681    0.0000 H   0  0  0  0  0
    6.5571    4.4419    0.0000 H   0  0  0  0  0
    7.4040    4.2150    0.0000 H   0  0  0  0  0
    2.8660   -2.4050    0.0000 H   0  0  0  0  0
    5.6719   -2.4050    0.0000 H   0  0  0  0  0
    5.6719   -0.7850    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  1 15  1  0  0  0
  2 10  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  6  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5  7  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6  8  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  7 11  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 11  2  0  0  0
  9 12  1  0  0  0
 10 12  2  0  0  0
 10 13  1  0  0  0
 11 14  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 32  1  0  0  0
M  END
>  <ID>
370

>  <ID_CPDBAS_original>
699

>  <Chemical name>
4-Hexylresorcinol

>  <CAS_RN>
136-77-6

>  <TD50_Rat>
NP

$$$$
93098
 OpenBabel09110715422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.2044    1.8123    0.0000 S   0  0  0  0  0
    2.6166    2.6214    0.0000 N   0  0  0  0  0
    3.0233    3.5349    0.0000 N   0  0  0  0  0
    3.7044   -3.7265    0.0000 N   0  0  0  0  0
    2.8954    0.8613    0.0000 N   0  0  0  0  0
    3.2044    1.8123    0.0000 C   0  0  0  0  0
    3.7044    0.2735    0.0000 C   0  0  0  0  0
    3.7044   -2.7265    0.0000 C   0  0  0  0  0
    3.7044   -0.7265    0.0000 C   0  0  0  0  0
    4.5134    0.8613    0.0000 C   0  0  0  0  0
    2.8384   -2.2265    0.0000 C   0  0  0  0  0
    4.5704   -2.2265    0.0000 C   0  0  0  0  0
    4.5704   -1.2265    0.0000 C   0  0  0  0  0
    2.8384   -1.2265    0.0000 C   0  0  0  0  0
    2.0000    2.5566    0.0000 H   0  0  0  0  0
    2.6589    4.0365    0.0000 H   0  0  0  0  0
    3.6399    3.5997    0.0000 H   0  0  0  0  0
    4.2413   -4.0365    0.0000 H   0  0  0  0  0
    3.1675   -4.0365    0.0000 H   0  0  0  0  0
    5.1031    0.6697    0.0000 H   0  0  0  0  0
    2.3014   -2.5365    0.0000 H   0  0  0  0  0
    5.1073   -2.5365    0.0000 H   0  0  0  0  0
    2.3014   -0.9165    0.0000 H   0  0  0  0  0
    5.1073   -0.9165    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 10  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 15  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  4  8  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  9  1  0  0  0
  7 10  2  0  0  0
  8 11  1  0  0  0
  8 12  2  0  0  0
  9 13  2  0  0  0
  9 14  1  0  0  0
 10 20  1  0  0  0
 11 14  2  0  0  0
 11 21  1  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 13 24  1  0  0  0
 14 23  1  0  0  0
M  END
>  <ID>
371

>  <ID_CPDBAS_original>
704

>  <Chemical name>
2-Hydrazino-4-(p-aminophenyl) thiazole

>  <CAS_RN>
26049-71-8

>  <TD50_Rat>
1.03

$$$$
4021704
 OpenBabel09110715422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.5929    1.0920    0.0000 S   0  0  0  0  0
    7.6620    0.4197    0.0000 O   0  0  0  0  0
    9.6299    1.1191    0.0000 O   0  0  0  0  0
   10.1652   -0.5282    0.0000 O   0  5  0  0  0
    9.4220    0.1410    0.0000 N   0  3  0  0  0
    3.3328   -0.1681    0.0000 N   0  0  0  0  0
    2.5897    0.5011    0.0000 N   0  0  0  0  0
    5.0929   -0.4468    0.0000 N   0  0  0  0  0
    4.2839    0.1410    0.0000 C   0  0  0  0  0
    8.4710   -0.1681    0.0000 C   0  0  0  0  0
    6.8529   -0.1681    0.0000 C   0  0  0  0  0
    5.9019    0.1410    0.0000 C   0  0  0  0  0
    5.5929    1.0920    0.0000 C   0  0  0  0  0
    8.1620   -1.1191    0.0000 C   0  0  0  0  0
    7.1620   -1.1191    0.0000 C   0  0  0  0  0
    3.2039   -0.7745    0.0000 H   0  0  0  0  0
    2.0000    0.3095    0.0000 H   0  0  0  0  0
    2.7186    1.1075    0.0000 H   0  0  0  0  0
    5.9573    1.5936    0.0000 H   0  0  0  0  0
    8.5264   -1.6207    0.0000 H   0  0  0  0  0
    6.7975   -1.6207    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  1 13  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 16  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
 10 14  2  0  0  0
 11 12  1  0  0  0
 11 15  2  0  0  0
 12 13  2  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 21  1  0  0  0
M  END
>  <ID>
372

>  <ID_CPDBAS_original>
705

>  <Chemical name>
2-Hydrazino-4-(5-nitro-2-furyl)thiazole

>  <CAS_RN>
26049-68-3

>  <TD50_Rat>
3.19

$$$$
4373502
 OpenBabel09110715422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.2044    1.9073    0.0000 S   0  0  0  0  0
    2.8384   -4.1315    0.0000 O   0  0  0  0  0
    4.5704   -4.1315    0.0000 O   0  5  0  0  0
    3.7044   -3.6315    0.0000 N   0  3  0  0  0
    2.6166    2.7164    0.0000 N   0  0  0  0  0
    3.0233    3.6299    0.0000 N   0  0  0  0  0
    2.8954    0.9563    0.0000 N   0  0  0  0  0
    3.2044    1.9073    0.0000 C   0  0  0  0  0
    3.7044    0.3685    0.0000 C   0  0  0  0  0
    3.7044   -2.6315    0.0000 C   0  0  0  0  0
    3.7044   -0.6315    0.0000 C   0  0  0  0  0
    4.5134    0.9563    0.0000 C   0  0  0  0  0
    2.8384   -2.1315    0.0000 C   0  0  0  0  0
    4.5704   -2.1315    0.0000 C   0  0  0  0  0
    4.5704   -1.1315    0.0000 C   0  0  0  0  0
    2.8384   -1.1315    0.0000 C   0  0  0  0  0
    2.0000    2.6516    0.0000 H   0  0  0  0  0
    2.6589    4.1315    0.0000 H   0  0  0  0  0
    3.6399    3.6947    0.0000 H   0  0  0  0  0
    5.1031    0.7647    0.0000 H   0  0  0  0  0
    2.3014   -2.4415    0.0000 H   0  0  0  0  0
    5.1073   -2.4415    0.0000 H   0  0  0  0  0
    2.3014   -0.8215    0.0000 H   0  0  0  0  0
    5.1073   -0.8215    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 12  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 17  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 11  1  0  0  0
  9 12  2  0  0  0
 10 13  1  0  0  0
 10 14  2  0  0  0
 11 15  2  0  0  0
 11 16  1  0  0  0
 12 20  1  0  0  0
 13 16  2  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 14 22  1  0  0  0
 15 24  1  0  0  0
 16 23  1  0  0  0
M  END
>  <ID>
373

>  <ID_CPDBAS_original>
706

>  <Chemical name>
2-Hydrazino-4-(p-nitrophenyl) thiazole

>  <CAS_RN>
26049-70-7

>  <TD50_Rat>
3.21

$$$$
98613
 OpenBabel09110715422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.2044    1.1573    0.0000 S   0  0  0  0  0
    2.6166    1.9664    0.0000 N   0  0  0  0  0
    3.0233    2.8799    0.0000 N   0  0  0  0  0
    2.8954    0.2063    0.0000 N   0  0  0  0  0
    3.2044    1.1573    0.0000 C   0  0  0  0  0
    3.7044   -0.3815    0.0000 C   0  0  0  0  0
    3.7044   -1.3815    0.0000 C   0  0  0  0  0
    4.5134    0.2063    0.0000 C   0  0  0  0  0
    4.5704   -1.8815    0.0000 C   0  0  0  0  0
    2.8384   -1.8815    0.0000 C   0  0  0  0  0
    4.5704   -2.8815    0.0000 C   0  0  0  0  0
    2.8384   -2.8815    0.0000 C   0  0  0  0  0
    3.7044   -3.3815    0.0000 C   0  0  0  0  0
    2.0000    1.9016    0.0000 H   0  0  0  0  0
    2.6589    3.3815    0.0000 H   0  0  0  0  0
    3.6399    2.9447    0.0000 H   0  0  0  0  0
    5.1031    0.0147    0.0000 H   0  0  0  0  0
    5.1073   -1.5715    0.0000 H   0  0  0  0  0
    2.3014   -1.5715    0.0000 H   0  0  0  0  0
    5.1073   -3.1915    0.0000 H   0  0  0  0  0
    2.3014   -3.1915    0.0000 H   0  0  0  0  0
    3.7044   -4.0015    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  8  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2 14  1  0  0  0
  3 15  1  0  0  0
  3 16  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  7  9  2  0  0  0
  7 10  1  0  0  0
  8 17  1  0  0  0
  9 11  1  0  0  0
  9 18  1  0  0  0
 10 12  2  0  0  0
 10 19  1  0  0  0
 11 13  2  0  0  0
 11 20  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 22  1  0  0  0
M  END
>  <ID>
374

>  <ID_CPDBAS_original>
707

>  <Chemical name>
2-Hydrazino-4-phenylthiazole

>  <CAS_RN>
34176-52-8

>  <TD50_Rat>
NP

$$$$
31222
 OpenBabel09110715422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.2500    0.0000 N   0  0  0  0  0
    2.8660   -0.2500    0.0000 N   0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0
    3.7321   -2.7500    0.0000 C   0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0
    3.7321    3.2500    0.0000 C   0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0
    2.3291    0.0600    0.0000 H   0  0  0  0  0
    4.2690   -0.0600    0.0000 H   0  0  0  0  0
    4.2690   -1.4400    0.0000 H   0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0
    2.3291    1.4400    0.0000 H   0  0  0  0  0
    5.1350    1.4400    0.0000 H   0  0  0  0  0
    4.2690   -3.0600    0.0000 H   0  0  0  0  0
    1.4631   -3.0600    0.0000 H   0  0  0  0  0
    2.3291    3.0600    0.0000 H   0  0  0  0  0
    5.1350    3.0600    0.0000 H   0  0  0  0  0
    2.8660   -3.8700    0.0000 H   0  0  0  0  0
    3.7321    3.8700    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  3  5  2  0  0  0
  3  6  1  0  0  0
  4  7  2  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  5 17  1  0  0  0
  6 10  2  0  0  0
  6 18  1  0  0  0
  7 11  1  0  0  0
  7 19  1  0  0  0
  8 12  2  0  0  0
  8 20  1  0  0  0
  9 14  2  0  0  0
  9 21  1  0  0  0
 10 14  1  0  0  0
 10 22  1  0  0  0
 11 13  2  0  0  0
 11 23  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 13 26  1  0  0  0
 14 25  1  0  0  0
M  END
>  <ID>
375

>  <ID_CPDBAS_original>
710

>  <Chemical name>
Hydrazobenzene

>  <CAS_RN>
122-66-7

>  <TD50_Rat>
5.59

$$$$
9385
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.5981   -0.3170    0.0000 Cl  0  0  0  0  0
    3.7321    1.1830    0.0000 Cl  0  0  0  0  0
    2.0000   -0.8170    0.0000 F   0  0  0  0  0
    2.3660    0.5490    0.0000 F   0  0  0  0  0
    3.3660   -1.1830    0.0000 F   0  0  0  0  0
    2.8660   -0.3170    0.0000 C   0  0  0  0  0
    3.7321    0.1830    0.0000 C   0  0  0  0  0
    3.7321   -0.4370    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  2  7  1  0  0  0
  3  6  1  0  0  0
  4  6  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
M  END
>  <ID>
376

>  <ID_CPDBAS_original>
712

>  <Chemical name>
Ethane, 2,2-dichloro-1,1,1-trifluoro-

>  <CAS_RN>
306-83-2

>  <TD50_Rat>
2370

$$$$
3639
 OpenBabel09110715422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.4030    1.2327    0.0000 Cl  0  0  0  0  0
    3.4030   -0.7673    0.0000 S   0  0  0  0  0
    6.8950   -0.8020    0.0000 S   0  0  0  0  0
    3.9030   -1.6333    0.0000 O   0  0  0  0  0
    2.9030    0.0987    0.0000 O   0  0  0  0  0
    7.3849   -1.6737    0.0000 O   0  0  0  0  0
    6.3850   -1.6622    0.0000 O   0  0  0  0  0
    2.5369   -1.2673    0.0000 N   0  0  0  0  0
    7.8010   -0.2881    0.0000 N   0  0  0  0  0
    6.8950    1.2674    0.0000 N   0  0  0  0  0
    7.8010    0.7535    0.0000 C   0  0  0  0  0
    4.2690    0.7327    0.0000 C   0  0  0  0  0
    4.2690   -0.2673    0.0000 C   0  0  0  0  0
    6.0010   -0.2673    0.0000 C   0  0  0  0  0
    6.0010    0.7327    0.0000 C   0  0  0  0  0
    5.1350   -0.7673    0.0000 C   0  0  0  0  0
    5.1350    1.2327    0.0000 C   0  0  0  0  0
    2.0000   -0.9573    0.0000 H   0  0  0  0  0
    2.5369   -1.8873    0.0000 H   0  0  0  0  0
    8.3368   -0.6002    0.0000 H   0  0  0  0  0
    6.8878    1.8873    0.0000 H   0  0  0  0  0
    8.4119    0.6474    0.0000 H   0  0  0  0  0
    8.0101    1.3372    0.0000 H   0  0  0  0  0
    5.1350   -1.3873    0.0000 H   0  0  0  0  0
    5.1350    1.8527    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  2  4  2  0  0  0
  2  5  2  0  0  0
  2  8  1  0  0  0
  2 13  1  0  0  0
  3  6  2  0  0  0
  3  7  2  0  0  0
  3  9  1  0  0  0
  3 14  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  9 11  1  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 10 21  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 15 17  2  0  0  0
 16 24  1  0  0  0
 17 25  1  0  0  0
M  END
>  <ID>
377

>  <ID_CPDBAS_original>
713

>  <Chemical name>
Hydrochlorothiazide

>  <CAS_RN>
58-93-5

>  <TD50_Rat>
NP

$$$$
5754
 OpenBabel09110715422D

 56 59  0  0  0  0  0  0  0  0999 V2000
   10.8722    1.6754    0.0000 O   0  0  0  0  0
    8.0319    1.8625    0.0000 O   0  0  0  0  0
    4.7950    1.1062    0.0000 O   0  0  0  0  0
    9.0465    2.4920    0.0000 O   0  0  0  0  0
    2.0000   -2.4462    0.0000 O   0  0  0  0  0
   10.0622    1.0890    0.0000 C   0  0  0  0  0
    7.3931    1.6062    0.0000 C   0  0  0  0  0
    4.7587    0.0993    0.0000 C   0  0  0  0  0
    7.3931    0.6062    0.0000 C   0  0  0  0  0
    8.3393    0.9109    0.0000 C   0  0  0  0  0
    4.7510   -0.9007    0.0000 C   0  0  0  0  0
    5.6610    0.6062    0.0000 C   0  0  0  0  0
    5.6610   -0.3938    0.0000 C   0  0  0  0  0
    7.3931   -0.3938    0.0000 C   0  0  0  0  0
    6.5271   -0.8938    0.0000 C   0  0  0  0  0
    6.5271    1.1062    0.0000 C   0  0  0  0  0
    8.9229    0.1062    0.0000 C   0  0  0  0  0
    8.3393   -0.6986    0.0000 C   0  0  0  0  0
    3.8242   -0.3366    0.0000 C   0  0  0  0  0
    6.5431   -1.9353    0.0000 C   0  0  0  0  0
    2.8763   -0.8645    0.0000 C   0  0  0  0  0
    5.6451   -2.4631    0.0000 C   0  0  0  0  0
    9.1493    1.4973    0.0000 C   0  0  0  0  0
    2.8679   -1.9495    0.0000 C   0  0  0  0  0
    4.7430   -1.9423    0.0000 C   0  0  0  0  0
    3.8076   -2.4920    0.0000 C   0  0  0  0  0
   11.4382    1.4222    0.0000 H   0  0  0  0  0
    8.4476    2.3225    0.0000 H   0  0  0  0  0
    4.7950    1.7262    0.0000 H   0  0  0  0  0
   10.5074    0.6575    0.0000 H   0  0  0  0  0
    9.7146    0.5756    0.0000 H   0  0  0  0  0
    8.0131    1.6062    0.0000 H   0  0  0  0  0
    7.3931    2.2262    0.0000 H   0  0  0  0  0
    6.7731    1.6062    0.0000 H   0  0  0  0  0
    4.1388    0.1041    0.0000 H   0  0  0  0  0
    4.7635    0.7193    0.0000 H   0  0  0  0  0
    5.3787    0.0945    0.0000 H   0  0  0  0  0
    5.6610    1.2262    0.0000 H   0  0  0  0  0
    6.3539    0.0062    0.0000 H   0  0  0  0  0
    7.4777   -1.1893    0.0000 H   0  0  0  0  0
    7.2229   -1.2885    0.0000 H   0  0  0  0  0
    6.1285    1.5811    0.0000 H   0  0  0  0  0
    6.9256    1.5811    0.0000 H   0  0  0  0  0
    9.3838    0.5209    0.0000 H   0  0  0  0  0
    9.3838   -0.3086    0.0000 H   0  0  0  0  0
    8.8767   -1.0078    0.0000 H   0  0  0  0  0
    8.0883   -1.2655    0.0000 H   0  0  0  0  0
    4.2324    0.1301    0.0000 H   0  0  0  0  0
    3.4343    0.1455    0.0000 H   0  0  0  0  0
    7.1523   -1.8198    0.0000 H   0  0  0  0  0
    6.7611   -2.5157    0.0000 H   0  0  0  0  0
    2.6718   -0.2792    0.0000 H   0  0  0  0  0
    2.2647   -0.9659    0.0000 H   0  0  0  0  0
    5.2478   -2.9391    0.0000 H   0  0  0  0  0
    6.0460   -2.9360    0.0000 H   0  0  0  0  0
    3.8100   -3.1120    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
 10  2  1  6  0  0
  2 28  1  0  0  0
 12  3  1  1  0  0
  3 29  1  0  0  0
  4 23  2  0  0  0
  5 24  2  0  0  0
  6 23  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  9  7  1  1  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
 11  8  1  1  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 16  1  0  0  0
 10 17  1  0  0  0
 10 23  1  0  0  0
 11 13  1  0  0  0
 11 19  1  0  0  0
 11 25  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 38  1  0  0  0
 13 15  1  0  0  0
 13 39  1  6  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 14 40  1  6  0  0
 15 20  1  0  0  0
 15 41  1  1  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 21  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 22  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 24  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 25  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 24 26  1  0  0  0
 25 26  2  0  0  0
 26 56  1  0  0  0
M  END
>  <ID>
378

>  <ID_CPDBAS_original>
714

>  <Chemical name>
Hydrocortisone

>  <CAS_RN>
50-23-7

>  <TD50_Rat>
NP

$$$$
20527
 OpenBabel09110715422D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.0000    2.7500    0.0000 O   0  0  0  0  0
    4.5981    2.2500    0.0000 O   0  0  0  0  0
    2.8660    2.2500    0.0000 N   0  0  0  0  0
    3.7321    3.7500    0.0000 C   0  0  0  0  0
    3.7321    2.7500    0.0000 C   0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0
    3.7321   -2.2500    0.0000 C   0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0
    3.7321   -3.2500    0.0000 C   0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0
    2.0000    3.3700    0.0000 H   0  0  0  0  0
    4.3521    3.7500    0.0000 H   0  0  0  0  0
    3.7321    4.3700    0.0000 H   0  0  0  0  0
    3.1121    3.7500    0.0000 H   0  0  0  0  0
    4.2690    1.0600    0.0000 H   0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0
    4.2690   -0.5600    0.0000 H   0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0
    4.2690   -1.9400    0.0000 H   0  0  0  0  0
    1.4631   -1.9400    0.0000 H   0  0  0  0  0
    4.2690   -3.5600    0.0000 H   0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0
    2.8660   -4.3700    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1 18  1  0  0  0
  2  5  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  6  9  1  0  0  0
  6 10  2  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 12  2  0  0  0
  8 13  2  0  0  0
  8 14  1  0  0  0
  9 11  2  0  0  0
  9 22  1  0  0  0
 10 12  1  0  0  0
 10 23  1  0  0  0
 11 24  1  0  0  0
 12 25  1  0  0  0
 13 15  1  0  0  0
 13 26  1  0  0  0
 14 16  2  0  0  0
 14 27  1  0  0  0
 15 17  2  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 17 30  1  0  0  0
M  END
>  <ID>
379

>  <ID_CPDBAS_original>
718

>  <Chemical name>
3-Hydroxy-4-acetylaminobiphenyl

>  <CAS_RN>
4463-22-3

>  <TD50_Rat>
NP

$$$$
5896
 OpenBabel09110715422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.3374    1.2569    0.0000 O   0  0  0  0  0
    8.3987   -1.3881    0.0000 O   0  0  0  0  0
    8.0321    0.3047    0.0000 N   0  0  0  0  0
    9.6814   -0.2242    0.0000 C   0  0  0  0  0
    4.5274    1.2172    0.0000 C   0  0  0  0  0
    8.7040   -0.4359    0.0000 C   0  0  0  0  0
    7.0547    0.0930    0.0000 C   0  0  0  0  0
    5.3364    0.6294    0.0000 C   0  0  0  0  0
    3.7183    0.6294    0.0000 C   0  0  0  0  0
    5.0274   -0.3216    0.0000 C   0  0  0  0  0
    4.0274   -0.3216    0.0000 C   0  0  0  0  0
    6.3518    0.8617    0.0000 C   0  0  0  0  0
    6.7328   -0.8977    0.0000 C   0  0  0  0  0
    2.7029    0.8617    0.0000 C   0  0  0  0  0
    5.7123   -1.1064    0.0000 C   0  0  0  0  0
    3.3424   -1.1064    0.0000 C   0  0  0  0  0
    2.0000    0.0930    0.0000 C   0  0  0  0  0
    2.3219   -0.8977    0.0000 C   0  0  0  0  0
    8.9434    1.3881    0.0000 H   0  0  0  0  0
   10.2873   -0.0930    0.0000 H   0  0  0  0  0
    9.5501    0.3817    0.0000 H   0  0  0  0  0
    9.8126   -0.8302    0.0000 H   0  0  0  0  0
    4.9422    1.6780    0.0000 H   0  0  0  0  0
    4.1125    1.6780    0.0000 H   0  0  0  0  0
    6.5365    1.4535    0.0000 H   0  0  0  0  0
    7.1459   -1.3600    0.0000 H   0  0  0  0  0
    2.5182    1.4535    0.0000 H   0  0  0  0  0
    5.5139   -1.6938    0.0000 H   0  0  0  0  0
    3.5408   -1.6938    0.0000 H   0  0  0  0  0
    1.3940    0.2242    0.0000 H   0  0  0  0  0
    1.9088   -1.3600    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1 19  1  0  0  0
  2  6  2  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  4  6  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  7 12  2  0  0  0
  7 13  1  0  0  0
  8 10  2  0  0  0
  8 12  1  0  0  0
  9 11  1  0  0  0
  9 14  2  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 16  2  0  0  0
 12 25  1  0  0  0
 13 15  2  0  0  0
 13 26  1  0  0  0
 14 17  1  0  0  0
 14 27  1  0  0  0
 15 28  1  0  0  0
 16 18  1  0  0  0
 16 29  1  0  0  0
 17 18  2  0  0  0
 17 30  1  0  0  0
 18 31  1  0  0  0
M  END
>  <ID>
380

>  <ID_CPDBAS_original>
719

>  <Chemical name>
N-Hydroxy-2-acetylaminofluorene

>  <CAS_RN>
53-95-2

>  <TD50_Rat>
0.988

$$$$
20376
 OpenBabel09110715422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.5369   -1.8450    0.0000 O   0  0  0  0  0
    4.2690   -2.8450    0.0000 N   0  0  0  0  0
    3.4030   -1.3450    0.0000 C   0  0  0  0  0
    4.2690   -1.8450    0.0000 C   0  0  0  0  0
    4.2690    0.1550    0.0000 C   0  0  0  0  0
    4.2690    1.1550    0.0000 C   0  0  0  0  0
    3.4030   -0.3450    0.0000 C   0  0  0  0  0
    5.1350   -1.3450    0.0000 C   0  0  0  0  0
    5.1350   -0.3450    0.0000 C   0  0  0  0  0
    3.4030    1.6550    0.0000 C   0  0  0  0  0
    5.1350    1.6550    0.0000 C   0  0  0  0  0
    3.4030    2.6550    0.0000 C   0  0  0  0  0
    5.1350    2.6550    0.0000 C   0  0  0  0  0
    4.2690    3.1550    0.0000 C   0  0  0  0  0
    2.0000   -1.5350    0.0000 H   0  0  0  0  0
    4.8059   -3.1550    0.0000 H   0  0  0  0  0
    3.7321   -3.1550    0.0000 H   0  0  0  0  0
    2.8660   -0.0350    0.0000 H   0  0  0  0  0
    5.6719   -1.6550    0.0000 H   0  0  0  0  0
    5.6719   -0.0350    0.0000 H   0  0  0  0  0
    2.8660    1.3450    0.0000 H   0  0  0  0  0
    5.6719    1.3450    0.0000 H   0  0  0  0  0
    2.8660    2.9650    0.0000 H   0  0  0  0  0
    5.6719    2.9650    0.0000 H   0  0  0  0  0
    4.2690    3.7750    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1 15  1  0  0  0
  2  4  1  0  0  0
  2 16  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  5  9  1  0  0  0
  6 10  2  0  0  0
  6 11  1  0  0  0
  7 18  1  0  0  0
  8  9  2  0  0  0
  8 19  1  0  0  0
  9 20  1  0  0  0
 10 12  1  0  0  0
 10 21  1  0  0  0
 11 13  2  0  0  0
 11 22  1  0  0  0
 12 14  2  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 14 25  1  0  0  0
M  END
>  <ID>
381

>  <ID_CPDBAS_original>
720

>  <Chemical name>
3-Hydroxy-4-aminobiphenyl

>  <CAS_RN>
4363-03-5

>  <TD50_Rat>
NP

$$$$
8512
 OpenBabel09110715422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.4144    1.8592    0.0000 O   0  0  0  0  0
    4.6660    1.8246    0.0000 O   0  0  0  0  0
    4.6660   -2.1754    0.0000 O   0  0  0  0  0
    4.6660    0.8246    0.0000 C   0  0  0  0  0
    4.6660   -1.1754    0.0000 C   0  0  0  0  0
    6.4260    0.8593    0.0000 C   0  0  0  0  0
    5.5321    0.3246    0.0000 C   0  0  0  0  0
    5.5321   -0.6754    0.0000 C   0  0  0  0  0
    3.8000    0.3246    0.0000 C   0  0  0  0  0
    3.8000   -0.6754    0.0000 C   0  0  0  0  0
    7.3321    0.3454    0.0000 C   0  0  0  0  0
    6.4260   -1.2101    0.0000 C   0  0  0  0  0
    2.9061    0.8593    0.0000 C   0  0  0  0  0
    2.9061   -1.2101    0.0000 C   0  0  0  0  0
    7.3321   -0.6962    0.0000 C   0  0  0  0  0
    2.0000    0.3454    0.0000 C   0  0  0  0  0
    2.0000   -0.6962    0.0000 C   0  0  0  0  0
    6.9478    2.1754    0.0000 H   0  0  0  0  0
    7.8678    0.6575    0.0000 H   0  0  0  0  0
    6.4188   -1.8300    0.0000 H   0  0  0  0  0
    2.9132    1.4792    0.0000 H   0  0  0  0  0
    2.9132   -1.8300    0.0000 H   0  0  0  0  0
    7.8678   -1.0083    0.0000 H   0  0  0  0  0
    1.4643    0.6575    0.0000 H   0  0  0  0  0
    1.4643   -1.0083    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  2  4  2  0  0  0
  3  5  2  0  0  0
  4  7  1  0  0  0
  4  9  1  0  0  0
  5  8  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 11  2  0  0  0
  7  8  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 13  2  0  0  0
 10 14  2  0  0  0
 11 15  1  0  0  0
 11 19  1  0  0  0
 12 15  2  0  0  0
 12 20  1  0  0  0
 13 16  1  0  0  0
 13 21  1  0  0  0
 14 17  1  0  0  0
 14 22  1  0  0  0
 15 23  1  0  0  0
 16 17  2  0  0  0
 16 24  1  0  0  0
 17 25  1  0  0  0
M  END
>  <ID>
382

>  <ID_CPDBAS_original>
722

>  <Chemical name>
1-Hydroxyanthraquinone

>  <CAS_RN>
129-43-1

>  <TD50_Rat>
93.5

$$$$
5798047
 OpenBabel09110715422D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.4912   -4.6327    0.0000 O   0  0  0  0  0
    3.8171    2.5255    0.0000 O   0  0  0  0  0
    2.5438    4.1810    0.0000 O   0  0  0  0  0
    2.0000   -0.8411    0.0000 O   0  0  0  0  0
    3.9451    5.1991    0.0000 O   0  5  0  0  0
    3.5383    4.2856    0.0000 N   0  3  0  0  0
    3.7601   -0.5623    0.0000 N   0  0  0  0  0
    3.2601   -2.1011    0.0000 N   0  0  0  0  0
    3.7601    0.4377    0.0000 N   0  0  0  0  0
    3.0790   -3.8237    0.0000 C   0  0  0  0  0
    2.6723   -2.9102    0.0000 C   0  0  0  0  0
    4.5691   -1.1501    0.0000 C   0  0  0  0  0
    4.2601   -2.1011    0.0000 C   0  0  0  0  0
    4.6261    0.9377    0.0000 C   0  0  0  0  0
    2.9511   -1.1501    0.0000 C   0  0  0  0  0
    4.1261    3.4765    0.0000 C   0  0  0  0  0
    4.6261    1.9377    0.0000 C   0  0  0  0  0
    5.1261    3.4765    0.0000 C   0  0  0  0  0
    5.4351    2.5255    0.0000 C   0  0  0  0  0
    2.7434   -5.1991    0.0000 H   0  0  0  0  0
    3.5097   -4.2697    0.0000 H   0  0  0  0  0
    3.5930   -3.4770    0.0000 H   0  0  0  0  0
    2.2416   -2.4642    0.0000 H   0  0  0  0  0
    2.1583   -3.2569    0.0000 H   0  0  0  0  0
    5.1355   -1.4023    0.0000 H   0  0  0  0  0
    4.8791   -0.6131    0.0000 H   0  0  0  0  0
    4.1953   -2.7177    0.0000 H   0  0  0  0  0
    4.8665   -2.2300    0.0000 H   0  0  0  0  0
    5.1630    0.6277    0.0000 H   0  0  0  0  0
    5.4905    3.9781    0.0000 H   0  0  0  0  0
    6.0248    2.3339    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  1 20  1  0  0  0
  2 16  1  0  0  0
  2 17  1  0  0  0
  3  6  2  0  0  0
  4 15  2  0  0  0
  5  6  1  0  0  0
  6 16  1  0  0  0
  7  9  1  0  0  0
  7 12  1  0  0  0
  7 15  1  0  0  0
  8 11  1  0  0  0
  8 13  1  0  0  0
  8 15  1  0  0  0
  9 14  2  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 14 17  1  0  0  0
 14 29  1  0  0  0
 16 18  2  0  0  0
 17 19  2  0  0  0
 18 19  1  0  0  0
 18 30  1  0  0  0
 19 31  1  0  0  0
M  END
>  <ID>
383

>  <ID_CPDBAS_original>
724

>  <Chemical name>
1-(2-Hydroxyethyl)-3-[(5-nitrofurfurylidene)amino]-2-imidazolidinone

>  <CAS_RN>
5036-03-3

>  <TD50_Rat>
16.7

$$$$
124536
 OpenBabel09110715422D

 22 21  0  0  0  0  0  0  0  0999 V2000
    8.0622   -0.5000    0.0000 O   0  0  0  0  0
    6.3301    1.5000    0.0000 O   0  0  0  0  0
    4.5981   -1.5000    0.0000 O   0  0  0  0  0
    5.4641   -0.0000    0.0000 N   0  0  0  0  0
    3.7321   -0.0000    0.0000 N   0  0  0  0  0
    5.4641    1.0000    0.0000 N   0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    8.5991   -0.1900    0.0000 H   0  0  0  0  0
    3.7321    0.6200    0.0000 H   0  0  0  0  0
    7.5947    0.4749    0.0000 H   0  0  0  0  0
    6.7976    0.4749    0.0000 H   0  0  0  0  0
    6.7287   -0.9749    0.0000 H   0  0  0  0  0
    5.9316   -0.9749    0.0000 H   0  0  0  0  0
    2.4675   -0.9749    0.0000 H   0  0  0  0  0
    3.2646   -0.9749    0.0000 H   0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 12  1  0  0  0
  2  6  2  0  0  0
  3 11  2  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4 11  1  0  0  0
  5  9  1  0  0  0
  5 11  1  0  0  0
  5 13  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
M  END
>  <ID>
384

>  <ID_CPDBAS_original>
725

>  <Chemical name>
1-(2-Hydroxyethyl)-nitroso-3-ethylurea

>  <CAS_RN>
96724-45-7

>  <TD50_Rat>
0.562

$$$$
83695
 OpenBabel09110715422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.5000    0.0000 O   0  0  0  0  0
    4.2690   -1.5000    0.0000 O   0  0  0  0  0
    6.0010    1.5000    0.0000 O   0  0  0  0  0
    5.1350    0.0000    0.0000 N   0  0  0  0  0
    6.8671    0.0000    0.0000 N   0  0  0  0  0
    5.1350   -1.0000    0.0000 N   0  0  0  0  0
    3.4030   -0.0000    0.0000 C   0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0
    2.0000    0.1900    0.0000 H   0  0  0  0  0
    7.4040    0.3100    0.0000 H   0  0  0  0  0
    6.8671   -0.6200    0.0000 H   0  0  0  0  0
    3.0044   -0.4749    0.0000 H   0  0  0  0  0
    3.8015   -0.4749    0.0000 H   0  0  0  0  0
    4.6675    0.9749    0.0000 H   0  0  0  0  0
    3.8705    0.9749    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 10  1  0  0  0
  2  6  2  0  0  0
  3  9  2  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5  9  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
M  END
>  <ID>
385

>  <ID_CPDBAS_original>
726

>  <Chemical name>
1-(2-Hydroxyethyl)-1-nitrosourea

>  <CAS_RN>
13743-07-2

>  <TD50_Rat>
0.244

$$$$
147531
 OpenBabel09110715422D

 34 36  0  0  0  0  0  0  0  0999 V2000
    4.2514    1.8020    0.0000 S   0  0  0  0  0
    5.1650   -2.7912    0.0000 O   0  0  0  0  0
    2.1810    1.5271    0.0000 O   0  0  0  0  0
    2.0000    3.2497    0.0000 O   0  5  0  0  0
    2.5878    2.4407    0.0000 N   0  3  0  0  0
    6.8970   -0.7912    0.0000 N   0  0  0  0  0
    6.0310    0.7088    0.0000 N   0  0  0  0  0
    6.8970    2.2088    0.0000 N   0  0  0  0  0
    6.0310   -2.2912    0.0000 C   0  0  0  0  0
    6.0310   -1.2912    0.0000 C   0  0  0  0  0
    6.0310    1.7088    0.0000 C   0  0  0  0  0
    3.5823    2.5452    0.0000 C   0  0  0  0  0
    6.8970    0.2088    0.0000 C   0  0  0  0  0
    5.1650    2.2088    0.0000 C   0  0  0  0  0
    7.7631    1.7088    0.0000 C   0  0  0  0  0
    7.7631    0.7088    0.0000 C   0  0  0  0  0
    4.0823    3.4112    0.0000 C   0  0  0  0  0
    5.0605    3.2033    0.0000 C   0  0  0  0  0
    8.6570    2.2434    0.0000 C   0  0  0  0  0
    8.6570    0.1741    0.0000 C   0  0  0  0  0
    9.5631    1.7296    0.0000 C   0  0  0  0  0
    9.5631    0.6880    0.0000 C   0  0  0  0  0
    5.1650   -3.4112    0.0000 H   0  0  0  0  0
    7.4340   -1.1012    0.0000 H   0  0  0  0  0
    6.2431   -2.8738    0.0000 H   0  0  0  0  0
    6.6416   -2.1836    0.0000 H   0  0  0  0  0
    5.8190   -0.7086    0.0000 H   0  0  0  0  0
    5.4204   -1.3989    0.0000 H   0  0  0  0  0
    3.8301    3.9776    0.0000 H   0  0  0  0  0
    5.5212    3.6182    0.0000 H   0  0  0  0  0
    8.6498    2.8634    0.0000 H   0  0  0  0  0
    8.6498   -0.4458    0.0000 H   0  0  0  0  0
   10.0988    2.0417    0.0000 H   0  0  0  0  0
   10.0988    0.3759    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  1 14  1  0  0  0
  2  9  1  0  0  0
  2 23  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  5 12  1  0  0  0
  6 10  1  0  0  0
  6 13  1  0  0  0
  6 24  1  0  0  0
  7 11  1  0  0  0
  7 13  2  0  0  0
  8 11  2  0  0  0
  8 15  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 14  1  0  0  0
 12 17  2  0  0  0
 13 16  1  0  0  0
 14 18  2  0  0  0
 15 16  1  0  0  0
 15 19  2  0  0  0
 16 20  2  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 18 30  1  0  0  0
 19 21  1  0  0  0
 19 31  1  0  0  0
 20 22  1  0  0  0
 20 32  1  0  0  0
 21 22  2  0  0  0
 21 33  1  0  0  0
 22 34  1  0  0  0
M  END
>  <ID>
386

>  <ID_CPDBAS_original>
727

>  <Chemical name>
4-(2-Hydroxyethylamino)-2-(5-nitro-2-thienyl)quinazoline

>  <CAS_RN>
33389-36-5

>  <TD50_Rat>
1.87

$$$$
123019
 OpenBabel09110715422D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.0000    0.0000 O   0  0  0  0  0
    5.1350   -1.5000    0.0000 O   0  0  0  0  0
    6.8671    1.5000    0.0000 O   0  0  0  0  0
    6.0010    0.0000    0.0000 N   0  0  0  0  0
    7.7331    0.0000    0.0000 N   0  0  0  0  0
    6.0010   -1.0000    0.0000 N   0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0
    4.2690   -0.0000    0.0000 C   0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0
    2.0000    0.3100    0.0000 H   0  0  0  0  0
    8.2700    0.3100    0.0000 H   0  0  0  0  0
    7.7331   -0.6200    0.0000 H   0  0  0  0  0
    3.8015    0.9749    0.0000 H   0  0  0  0  0
    3.0044    0.9749    0.0000 H   0  0  0  0  0
    5.5335    0.9749    0.0000 H   0  0  0  0  0
    4.7365    0.9749    0.0000 H   0  0  0  0  0
    3.8705   -0.4749    0.0000 H   0  0  0  0  0
    4.6675   -0.4749    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 11  1  0  0  0
  2  6  2  0  0  0
  3 10  2  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4 10  1  0  0  0
  5 10  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  7  9  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
M  END
>  <ID>
387

>  <ID_CPDBAS_original>
729

>  <Chemical name>
1-(3-Hydroxypropyl)-1-nitrosourea

>  <CAS_RN>
71752-70-0

>  <TD50_Rat>
0.978

$$$$
1923
 OpenBabel09110715422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8660   -1.3623    0.0000 O   0  0  0  0  0
    4.6260   -0.3970    0.0000 N   0  0  0  0  0
    2.8660   -0.3623    0.0000 C   0  0  0  0  0
    3.7321    0.1377    0.0000 C   0  0  0  0  0
    3.7321    1.1377    0.0000 C   0  0  0  0  0
    5.5321    0.1169    0.0000 C   0  0  0  0  0
    2.0000    0.1377    0.0000 C   0  0  0  0  0
    4.6260    1.6723    0.0000 C   0  0  0  0  0
    2.8660    1.6377    0.0000 C   0  0  0  0  0
    5.5321    1.1585    0.0000 C   0  0  0  0  0
    2.0000    1.1377    0.0000 C   0  0  0  0  0
    2.3291   -1.6723    0.0000 H   0  0  0  0  0
    6.0678   -0.1952    0.0000 H   0  0  0  0  0
    1.4631   -0.1723    0.0000 H   0  0  0  0  0
    4.6188    2.2923    0.0000 H   0  0  0  0  0
    2.8660    2.2577    0.0000 H   0  0  0  0  0
    6.0678    1.4706    0.0000 H   0  0  0  0  0
    1.4631    1.4477    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1 12  1  0  0  0
  2  4  1  0  0  0
  2  6  2  0  0  0
  3  4  1  0  0  0
  3  7  2  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
  6 13  1  0  0  0
  7 11  1  0  0  0
  7 14  1  0  0  0
  8 10  2  0  0  0
  8 15  1  0  0  0
  9 11  2  0  0  0
  9 16  1  0  0  0
 10 17  1  0  0  0
 11 18  1  0  0  0
M  END
>  <ID>
388

>  <ID_CPDBAS_original>
730

>  <Chemical name>
8-Hydroxyquinoline

>  <CAS_RN>
148-24-3

>  <TD50_Rat>
NP

$$$$
21268
 OpenBabel09110715422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.7321    1.3450    0.0000 O   0  0  0  0  0
    7.2763    0.1497    0.0000 O   0  0  0  0  0
    7.2763   -1.4597    0.0000 O   0  0  0  0  0
    3.7321    0.3450    0.0000 C   0  0  0  0  0
    7.8600   -0.6550    0.0000 C   0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0
    2.0000    0.3450    0.0000 C   0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  0  0  0
    6.3301   -1.1550    0.0000 C   0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0
    5.4641   -1.6550    0.0000 C   0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0
    3.1951    1.6550    0.0000 H   0  0  0  0  0
    4.2690    0.6550    0.0000 H   0  0  0  0  0
    8.3208   -1.0697    0.0000 H   0  0  0  0  0
    8.3208   -0.2403    0.0000 H   0  0  0  0  0
    2.8660   -0.7750    0.0000 H   0  0  0  0  0
    1.4631    0.0350    0.0000 H   0  0  0  0  0
    2.0000    0.9650    0.0000 H   0  0  0  0  0
    5.4641    0.9650    0.0000 H   0  0  0  0  0
    5.4641   -2.2750    0.0000 H   0  0  0  0  0
    4.0611   -1.4650    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1 14  1  0  0  0
  2  5  1  0  0  0
  2  8  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4 10  1  0  0  0
  4 15  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  7  2  0  0  0
  6 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8  9  2  0  0  0
  8 11  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 11 21  1  0  0  0
 12 13  2  0  0  0
 12 22  1  0  0  0
 13 23  1  0  0  0
M  END
>  <ID>
389

>  <ID_CPDBAS_original>
731

>  <Chemical name>
1'-Hydroxysafrole

>  <CAS_RN>
5208-87-7

>  <TD50_Rat>
18.4

$$$$
3672
 OpenBabel09110715422D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.5981    3.3450    0.0000 O   0  0  0  0  0
    5.4641    1.8450    0.0000 O   0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0
    3.7321    1.8450    0.0000 C   0  0  0  0  0
    3.7321   -2.1550    0.0000 C   0  0  0  0  0
    2.8660   -3.6550    0.0000 C   0  0  0  0  0
    2.0000   -2.1550    0.0000 C   0  0  0  0  0
    2.8660    2.3450    0.0000 C   0  0  0  0  0
    4.5981    2.3450    0.0000 C   0  0  0  0  0
    3.7321    0.8450    0.0000 C   0  0  0  0  0
    3.7321   -1.1550    0.0000 C   0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0
    5.1350    3.6550    0.0000 H   0  0  0  0  0
    2.8660   -2.0350    0.0000 H   0  0  0  0  0
    3.7321    2.4650    0.0000 H   0  0  0  0  0
    4.3426   -2.0473    0.0000 H   0  0  0  0  0
    3.9441   -2.7376    0.0000 H   0  0  0  0  0
    2.2460   -3.6550    0.0000 H   0  0  0  0  0
    1.6900   -2.6919    0.0000 H   0  0  0  0  0
    1.4631   -1.8450    0.0000 H   0  0  0  0  0
    2.3100   -1.6181    0.0000 H   0  0  0  0  0
    3.4860   -3.6550    0.0000 H   0  0  0  0  0
    2.8660   -4.2750    0.0000 H   0  0  0  0  0
    3.1760    2.8819    0.0000 H   0  0  0  0  0
    2.3291    2.6550    0.0000 H   0  0  0  0  0
    2.5560    1.8081    0.0000 H   0  0  0  0  0
    5.1350    0.6550    0.0000 H   0  0  0  0  0
    2.3291    0.6550    0.0000 H   0  0  0  0  0
    5.1350   -0.9650    0.0000 H   0  0  0  0  0
    2.3291   -0.9650    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  1 16  1  0  0  0
  2  9  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3 17  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  4 18  1  0  0  0
  5 11  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6 21  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
 10 12  1  0  0  0
 10 13  2  0  0  0
 11 14  1  0  0  0
 11 15  2  0  0  0
 12 14  2  0  0  0
 12 30  1  0  0  0
 13 15  1  0  0  0
 13 31  1  0  0  0
 14 32  1  0  0  0
 15 33  1  0  0  0
M  END
>  <ID>
390

>  <ID_CPDBAS_original>
732

>  <Chemical name>
Ibuprofen

>  <CAS_RN>
15687-27-1

>  <TD50_Rat>
NP

$$$$
30623
 OpenBabel09110715422D

 35 36  0  0  0  0  0  0  0  0999 V2000
    6.3301    3.2500    0.0000 O   0  0  0  0  0
    2.8660    3.2500    0.0000 O   0  0  0  0  0
    2.0000   -3.2500    0.0000 O   0  0  0  0  0
    5.4641   -3.2500    0.0000 O   0  0  0  0  0
    4.5981    1.2500    0.0000 N   0  0  0  0  0
    3.7321   -1.2500    0.0000 N   0  0  0  0  0
    4.5981    3.2500    0.0000 N   0  0  0  0  0
    3.7321   -3.2500    0.0000 N   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    1.7500    0.0000 C   0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0
    3.7321    2.7500    0.0000 C   0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0
    4.5981    3.8700    0.0000 H   0  0  0  0  0
    3.7321   -3.8700    0.0000 H   0  0  0  0  0
    5.1350    0.5600    0.0000 H   0  0  0  0  0
    3.5200    0.3326    0.0000 H   0  0  0  0  0
    3.1215   -0.3577    0.0000 H   0  0  0  0  0
    5.7741    0.2869    0.0000 H   0  0  0  0  0
    6.0010   -0.5600    0.0000 H   0  0  0  0  0
    5.1541   -0.7869    0.0000 H   0  0  0  0  0
    3.1215    1.8577    0.0000 H   0  0  0  0  0
    3.5200    1.1674    0.0000 H   0  0  0  0  0
    5.6762    1.1674    0.0000 H   0  0  0  0  0
    6.0747    1.8577    0.0000 H   0  0  0  0  0
    2.6540   -1.1674    0.0000 H   0  0  0  0  0
    2.2554   -1.8577    0.0000 H   0  0  0  0  0
    5.2087   -1.8577    0.0000 H   0  0  0  0  0
    4.8101   -1.1674    0.0000 H   0  0  0  0  0
  1 17  2  0  0  0
  2 16  2  0  0  0
  3 19  2  0  0  0
  4 18  2  0  0  0
  5  9  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  6 10  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  7 20  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 16  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 17  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 18  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 19  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
M  END
>  <ID>
391

>  <ID_CPDBAS_original>
733

>  <Chemical name>
ICRF-159

>  <CAS_RN>
21416-87-5

>  <TD50_Rat>
10.7

$$$$
134778
 OpenBabel09110715422D

 38 38  0  0  0  0  0  0  0  0999 V2000
    5.7759    5.6398    0.0000 F   0  0  0  0  0
    7.1727    5.8610    0.0000 F   0  0  0  0  0
    7.3939    4.4642    0.0000 F   0  0  0  0  0
    4.2690   -5.2410    0.0000 O   0  0  0  0  0
    6.2228    1.6069    0.0000 N   0  0  0  0  0
    4.8215    2.6249    0.0000 N   0  0  0  0  0
    2.5369   -5.2410    0.0000 N   0  0  0  0  0
    5.1350   -0.7410    0.0000 N   0  0  0  0  0
    6.4038    3.3294    0.0000 N   0  0  0  0  0
    5.9440   -0.1532    0.0000 N   0  0  0  0  0
    6.5849    5.0520    0.0000 C   0  0  0  0  0
    5.1350   -1.7410    0.0000 C   0  0  0  0  0
    5.9971    4.2430    0.0000 C   0  0  0  0  0
    4.2690   -2.2410    0.0000 C   0  0  0  0  0
    4.2690   -3.2410    0.0000 C   0  0  0  0  0
    3.4030   -3.7410    0.0000 C   0  0  0  0  0
    5.8161    2.5204    0.0000 C   0  0  0  0  0
    3.4030   -4.7410    0.0000 C   0  0  0  0  0
    5.6350    0.7978    0.0000 C   0  0  0  0  0
    4.3260   -0.1532    0.0000 C   0  0  0  0  0
    4.6350    0.7978    0.0000 C   0  0  0  0  0
    6.8394    1.5421    0.0000 H   0  0  0  0  0
    4.5694    3.1913    0.0000 H   0  0  0  0  0
    4.4571    2.1233    0.0000 H   0  0  0  0  0
    2.5369   -5.8610    0.0000 H   0  0  0  0  0
    2.0000   -4.9310    0.0000 H   0  0  0  0  0
    5.3471   -2.3236    0.0000 H   0  0  0  0  0
    5.7456   -1.6333    0.0000 H   0  0  0  0  0
    5.5664    4.6890    0.0000 H   0  0  0  0  0
    5.4831    3.8963    0.0000 H   0  0  0  0  0
    4.0569   -1.6584    0.0000 H   0  0  0  0  0
    3.6584   -2.3487    0.0000 H   0  0  0  0  0
    4.4810   -3.8236    0.0000 H   0  0  0  0  0
    4.8796   -3.1333    0.0000 H   0  0  0  0  0
    3.1909   -3.1584    0.0000 H   0  0  0  0  0
    2.7924   -3.8487    0.0000 H   0  0  0  0  0
    3.7363   -0.3448    0.0000 H   0  0  0  0  0
    4.2706    1.2994    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  2 11  1  0  0  0
  3 11  1  0  0  0
  4 18  2  0  0  0
  5 17  1  0  0  0
  5 19  1  0  0  0
  5 22  1  0  0  0
  6 17  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  7 18  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8 10  1  0  0  0
  8 12  1  0  0  0
  8 20  1  0  0  0
  9 13  1  0  0  0
  9 17  2  0  0  0
 10 19  2  0  0  0
 11 13  1  0  0  0
 12 14  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 18  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 19 21  1  0  0  0
 20 21  2  0  0  0
 20 37  1  0  0  0
 21 38  1  0  0  0
M  END
>  <ID>
392

>  <ID_CPDBAS_original>
734

>  <Chemical name>
3-((Imino((2,2,2-trifluoroethyl)amino)methyl)amino)1H-pyrazole-1-pentamide

>  <CAS_RN>
84545-30-2

>  <TD50_Rat>
1170

$$$$
5284402
 OpenBabel09110715422D

 34 36  0  0  0  0  0  0  0  0999 V2000
    9.7260   -0.5530    0.0000 O   0  0  0  0  0
    2.0000    1.9470    0.0000 O   0  0  0  0  0
    8.1424   -1.3577    0.0000 N   0  0  0  0  0
    3.7321   -0.0530    0.0000 N   0  0  0  0  0
    2.8660    0.4470    0.0000 N   0  0  0  0  0
    8.1424    0.2518    0.0000 C   0  0  0  0  0
    7.1962   -0.0530    0.0000 C   0  0  0  0  0
    7.1962   -1.0530    0.0000 C   0  0  0  0  0
    8.7260   -0.5530    0.0000 C   0  0  0  0  0
    7.8350    1.2033    0.0000 C   0  0  0  0  0
    8.9524    0.8381    0.0000 C   0  0  0  0  0
    6.3301    0.4470    0.0000 C   0  0  0  0  0
    5.4641   -0.0530    0.0000 C   0  0  0  0  0
    6.3301   -1.5530    0.0000 C   0  0  0  0  0
    4.5981    0.4470    0.0000 C   0  0  0  0  0
    5.4641   -1.0530    0.0000 C   0  0  0  0  0
    4.5981    1.4470    0.0000 C   0  0  0  0  0
    3.7321    1.9470    0.0000 C   0  0  0  0  0
    2.8660    1.4470    0.0000 C   0  0  0  0  0
    8.4250    1.3939    0.0000 H   0  0  0  0  0
    7.6444    1.7933    0.0000 H   0  0  0  0  0
    7.2450    1.0128    0.0000 H   0  0  0  0  0
    9.4546    1.2017    0.0000 H   0  0  0  0  0
    8.5888    1.3404    0.0000 H   0  0  0  0  0
    9.3160    0.3359    0.0000 H   0  0  0  0  0
    6.3301    1.0670    0.0000 H   0  0  0  0  0
    8.3350   -1.9470    0.0000 H   0  0  0  0  0
    6.3301   -2.1730    0.0000 H   0  0  0  0  0
    4.9272   -1.3630    0.0000 H   0  0  0  0  0
    5.2087    1.3394    0.0000 H   0  0  0  0  0
    4.8101    2.0296    0.0000 H   0  0  0  0  0
    4.1306    2.4220    0.0000 H   0  0  0  0  0
    3.3335    2.4220    0.0000 H   0  0  0  0  0
    2.3291    0.1370    0.0000 H   0  0  0  0  0
  1  9  2  0  0  0
  2 19  2  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 15  2  0  0  0
  5 19  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8 14  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 12 13  2  0  0  0
 12 26  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 14 16  2  0  0  0
 14 28  1  0  0  0
 15 17  1  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 17 31  1  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
 18 33  1  0  0  0
M  END
>  <ID>
393

>  <ID_CPDBAS_original>
739

>  <Chemical name>
Indolidan

>  <CAS_RN>
100643-96-7

>  <TD50_Rat>
2.01

$$$$
3715
 OpenBabel09110715422D

 41 43  0  0  0  0  0  0  0  0999 V2000
   10.6350    2.9768    0.0000 Cl  0  0  0  0  0
    2.8660   -0.6033    0.0000 O   0  0  0  0  0
    6.3638   -3.0534    0.0000 O   0  0  0  0  0
    5.0746   -1.8967    0.0000 O   0  0  0  0  0
    6.0531    2.8962    0.0000 O   0  0  0  0  0
    6.4103    1.2014    0.0000 N   0  0  0  0  0
    6.7210   -1.3586    0.0000 C   0  0  0  0  0
    2.0000   -0.1033    0.0000 C   0  0  0  0  0
    7.9939    0.3967    0.0000 C   0  0  0  0  0
    6.0531   -2.1029    0.0000 C   0  0  0  0  0
    6.7210    2.1519    0.0000 C   0  0  0  0  0
    6.9939    0.3967    0.0000 C   0  0  0  0  0
    9.6565    2.7706    0.0000 C   0  0  0  0  0
    3.7321   -0.1033    0.0000 C   0  0  0  0  0
    5.4641    0.8967    0.0000 C   0  0  0  0  0
    6.4103   -0.4081    0.0000 C   0  0  0  0  0
    7.6995    2.3581    0.0000 C   0  0  0  0  0
    5.4641   -0.1033    0.0000 C   0  0  0  0  0
    4.5981   -0.6033    0.0000 C   0  0  0  0  0
    8.9887    3.5149    0.0000 C   0  0  0  0  0
    9.3458    1.8201    0.0000 C   0  0  0  0  0
    3.7321    0.8967    0.0000 C   0  0  0  0  0
    4.5981    1.3967    0.0000 C   0  0  0  0  0
    8.0102    3.3087    0.0000 C   0  0  0  0  0
    8.3673    1.6138    0.0000 C   0  0  0  0  0
    5.9497   -3.5149    0.0000 H   0  0  0  0  0
    7.1035   -1.8465    0.0000 H   0  0  0  0  0
    7.2679   -1.0666    0.0000 H   0  0  0  0  0
    2.3100    0.4336    0.0000 H   0  0  0  0  0
    1.4631    0.2067    0.0000 H   0  0  0  0  0
    1.6900   -0.6403    0.0000 H   0  0  0  0  0
    8.6139    0.3967    0.0000 H   0  0  0  0  0
    7.9939    1.0167    0.0000 H   0  0  0  0  0
    7.9939   -0.2233    0.0000 H   0  0  0  0  0
    4.5981   -1.2233    0.0000 H   0  0  0  0  0
    9.7599    1.3586    0.0000 H   0  0  0  0  0
    9.1813    4.1042    0.0000 H   0  0  0  0  0
    3.1951    1.2067    0.0000 H   0  0  0  0  0
    4.5981    2.0167    0.0000 H   0  0  0  0  0
    8.1747    1.0245    0.0000 H   0  0  0  0  0
    7.5961    3.7701    0.0000 H   0  0  0  0  0
  1 13  1  0  0  0
  2  8  1  0  0  0
  2 14  1  0  0  0
  3 10  1  0  0  0
  3 26  1  0  0  0
  4 10  2  0  0  0
  5 11  2  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  6 15  1  0  0  0
  7 10  1  0  0  0
  7 16  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 12  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 11 17  1  0  0  0
 12 16  2  0  0  0
 13 20  2  0  0  0
 13 21  1  0  0  0
 14 19  2  0  0  0
 14 22  1  0  0  0
 15 18  2  0  0  0
 15 23  1  0  0  0
 16 18  1  0  0  0
 17 24  2  0  0  0
 17 25  1  0  0  0
 18 19  1  0  0  0
 19 35  1  0  0  0
 20 24  1  0  0  0
 20 37  1  0  0  0
 21 25  2  0  0  0
 21 36  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 39  1  0  0  0
 24 41  1  0  0  0
 25 40  1  0  0  0
M  END
>  <ID>
394

>  <ID_CPDBAS_original>
740

>  <Chemical name>
Indomethacin

>  <CAS_RN>
53-86-1

>  <TD50_Rat>
1.15

$$$$
3727
 OpenBabel09110715422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.0600    0.0000 I   0  0  0  0  0
    3.7321   -1.0600    0.0000 O   0  0  0  0  0
    4.5981    0.4400    0.0000 N   0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0
    3.7321   -0.0600    0.0000 C   0  0  0  0  0
    5.1350    0.1300    0.0000 H   0  0  0  0  0
    4.5981    1.0600    0.0000 H   0  0  0  0  0
    3.2646    0.9149    0.0000 H   0  0  0  0  0
    2.4675    0.9149    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  5  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
M  END
>  <ID>
395

>  <ID_CPDBAS_original>
742

>  <Chemical name>
Iodoacetamide

>  <CAS_RN>
144-48-9

>  <TD50_Rat>
NP

$$$$
6374
 OpenBabel09110715422D

  5  4  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.7500    0.0000 I   0  0  0  0  0
    2.0000    0.7500    0.0000 I   0  0  0  0  0
    2.8660   -0.7500    0.0000 I   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  4  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
M  END
>  <ID>
396

>  <ID_CPDBAS_original>
743

>  <Chemical name>
Iodoform

>  <CAS_RN>
75-47-8

>  <TD50_Rat>
NP

$$$$
53462
 OpenBabel09110715422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.3100   -0.4070    0.0000 N   0  0  0  0  0
    3.8936   -1.2117    0.0000 N   0  0  0  0  0
    3.8936    0.3977    0.0000 N   0  0  0  0  0
    7.4819    0.5998    0.0000 N   0  0  0  0  0
    3.5829   -2.1623    0.0000 C   0  0  0  0  0
    3.3100   -0.4070    0.0000 C   0  0  0  0  0
    4.8398   -0.9070    0.0000 C   0  0  0  0  0
    4.8398    0.0930    0.0000 C   0  0  0  0  0
    6.5719    0.0930    0.0000 C   0  0  0  0  0
    5.7059    0.5930    0.0000 C   0  0  0  0  0
    7.4899    1.6414    0.0000 C   0  0  0  0  0
    5.7059   -1.4070    0.0000 C   0  0  0  0  0
    6.5719   -0.9070    0.0000 C   0  0  0  0  0
    5.6898    1.6345    0.0000 C   0  0  0  0  0
    6.5878    2.1623    0.0000 C   0  0  0  0  0
    2.0000    0.1299    0.0000 H   0  0  0  0  0
    2.0000   -0.9439    0.0000 H   0  0  0  0  0
    2.9936   -1.9696    0.0000 H   0  0  0  0  0
    3.3903   -2.7516    0.0000 H   0  0  0  0  0
    4.1723   -2.3549    0.0000 H   0  0  0  0  0
    8.0280    1.9494    0.0000 H   0  0  0  0  0
    5.7059   -2.0270    0.0000 H   0  0  0  0  0
    7.1088   -1.2170    0.0000 H   0  0  0  0  0
    5.1493    1.9383    0.0000 H   0  0  0  0  0
    6.5854    2.7823    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  6  2  0  0  0
  3  8  1  0  0  0
  4  9  1  0  0  0
  4 11  2  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8 10  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 14  1  0  0  0
 11 15  1  0  0  0
 11 21  1  0  0  0
 12 13  2  0  0  0
 12 22  1  0  0  0
 13 23  1  0  0  0
 14 15  2  0  0  0
 14 24  1  0  0  0
 15 25  1  0  0  0
M  END
>  <ID>
397

>  <ID_CPDBAS_original>
745

>  <Chemical name>
IQ

>  <CAS_RN>
76180-96-6

>  <TD50_Rat>
0.812

$$$$
5281734
 OpenBabel09110715422D

 51 53  0  0  0  0  0  0  0  0999 V2000
    8.6670   -0.9109    0.0000 O   0  0  0  0  0
    7.5675    0.3566    0.0000 O   0  0  0  0  0
    6.1279   -1.9626    0.0000 O   0  0  0  0  0
    4.3959    0.0374    0.0000 O   0  0  0  0  0
    7.8600   -1.9626    0.0000 O   0  0  0  0  0
    3.5298    1.5374    0.0000 O   0  0  0  0  0
    2.2729   -2.7178    0.0000 O   0  5  0  0  0
    2.5836   -1.7673    0.0000 N   0  3  0  0  0
    7.9599   -0.2037    0.0000 C   0  0  0  0  0
    5.2619   -0.4626    0.0000 C   0  0  0  0  0
    4.3959    3.0374    0.0000 C   0  0  0  0  0
    6.9939   -0.4626    0.0000 C   0  0  0  0  0
    3.5298   -0.4626    0.0000 C   0  0  0  0  0
    6.1279    0.0374    0.0000 C   0  0  0  0  0
    3.5298   -1.4626    0.0000 C   0  0  0  0  0
    2.0000   -0.9626    0.0000 C   0  0  0  0  0
    2.5836   -0.1578    0.0000 C   0  0  0  0  0
    6.1279    1.0374    0.0000 C   0  0  0  0  0
    5.2619   -1.4626    0.0000 C   0  0  0  0  0
    3.1979   -3.0374    0.0000 C   0  0  0  0  0
    5.2619    2.5374    0.0000 C   0  0  0  0  0
    6.9939   -1.4626    0.0000 C   0  0  0  0  0
    4.3959    1.0374    0.0000 C   0  0  0  0  0
    5.2619    1.5374    0.0000 C   0  0  0  0  0
    4.3959   -1.9626    0.0000 C   0  0  0  0  0
    4.1867   -2.9344    0.0000 C   0  0  0  0  0
    9.2658   -0.7504    0.0000 H   0  0  0  0  0
    7.3055    0.9185    0.0000 H   0  0  0  0  0
    7.6978    0.3582    0.0000 H   0  0  0  0  0
    8.4677    0.1519    0.0000 H   0  0  0  0  0
    5.5719   -0.9995    0.0000 H   0  0  0  0  0
    4.7249   -0.7726    0.0000 H   0  0  0  0  0
    4.9519    0.0744    0.0000 H   0  0  0  0  0
    4.0859    2.5005    0.0000 H   0  0  0  0  0
    3.8589    3.3474    0.0000 H   0  0  0  0  0
    4.7059    3.5744    0.0000 H   0  0  0  0  0
    3.4452    0.3329    0.0000 H   0  0  0  0  0
    6.1279   -0.5826    0.0000 H   0  0  0  0  0
    2.8370   -1.0626    0.0000 H   0  0  0  0  0
    1.5391   -0.5478    0.0000 H   0  0  0  0  0
    1.5391   -1.3773    0.0000 H   0  0  0  0  0
    2.0462    0.1514    0.0000 H   0  0  0  0  0
    2.8346    0.4091    0.0000 H   0  0  0  0  0
    6.3400    1.6200    0.0000 H   0  0  0  0  0
    6.7385    0.9298    0.0000 H   0  0  0  0  0
    4.8634   -0.9876    0.0000 H   0  0  0  0  0
    5.6604   -0.9876    0.0000 H   0  0  0  0  0
    2.6124   -3.2412    0.0000 H   0  0  0  0  0
    3.3329   -3.6426    0.0000 H   0  0  0  0  0
    5.7988    2.8474    0.0000 H   0  0  0  0  0
    4.6007   -3.3958    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  1 27  1  0  0  0
 12  2  1  1  0  0
  2 28  1  0  0  0
  3 19  1  0  0  0
  3 22  1  0  0  0
  4 13  1  0  0  0
  4 23  1  0  0  0
  5 22  2  0  0  0
  6 23  2  0  0  0
  7  8  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
  8 20  1  0  0  0
  9 12  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 14 10  1  6  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 21  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 14  1  0  0  0
 12 22  1  0  0  0
 13 15  1  0  0  0
 13 17  1  0  0  0
 13 37  1  6  0  0
 14 18  1  0  0  0
 14 38  1  0  0  0
 15 25  1  0  0  0
 15 39  1  6  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 24  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 25  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 26  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 24  2  0  0  0
 21 50  1  0  0  0
 23 24  1  0  0  0
 25 26  2  0  0  0
 26 51  1  0  0  0
M  END
>  <ID>
398

>  <ID_CPDBAS_original>
747

>  <Chemical name>
Isatidine

>  <CAS_RN>
15503-86-3

>  <TD50_Rat>
0.716

$$$$
8255
 OpenBabel09110715422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    4.0421    0.2131    0.0000 H   0  0  0  0  0
    4.2690    1.0600    0.0000 H   0  0  0  0  0
    3.4221    1.2869    0.0000 H   0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0
    2.3291   -1.0600    0.0000 H   0  0  0  0  0
    3.4030   -1.0600    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  4  2  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
M  END
>  <ID>
399

>  <ID_CPDBAS_original>
748

>  <Chemical name>
Isobutene

>  <CAS_RN>
115-11-7

>  <TD50_Rat>
3550

$$$$
10958
 OpenBabel09110715422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.2500    0.0000 O   0  0  0  0  0
    6.3301    0.2500    0.0000 O   0  0  0  0  0
    5.4641    0.7500    0.0000 N   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0
    4.1306    1.2249    0.0000 H   0  0  0  0  0
    3.3335    1.2249    0.0000 H   0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0
    2.2460   -0.7500    0.0000 H   0  0  0  0  0
    2.8660   -1.3700    0.0000 H   0  0  0  0  0
    3.4860   -0.7500    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
M  END
>  <ID>
400

>  <ID_CPDBAS_original>
750

>  <Chemical name>
Isobutyl nitrite

>  <CAS_RN>
542-56-3

>  <TD50_Rat>
54.1

$$$$
5360065
 OpenBabel09110715422D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.7500    0.0000 O   0  0  0  0  0
    5.4641    2.2500    0.0000 O   0  0  0  0  0
    2.8660   -2.2500    0.0000 O   0  5  0  0  0
    2.8660   -1.2500    0.0000 N   0  3  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  0  0  0  0
    3.7321   -0.7500    0.0000 N   0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.8660    1.3700    0.0000 H   0  0  0  0  0
    2.3291    0.4400    0.0000 H   0  0  0  0  0
    6.8671    1.0600    0.0000 H   0  0  0  0  0
    5.8626   -0.2249    0.0000 H   0  0  0  0  0
    5.0656   -0.2249    0.0000 H   0  0  0  0  0
    6.8862   -0.2869    0.0000 H   0  0  0  0  0
    7.7331   -0.0600    0.0000 H   0  0  0  0  0
    7.5062    0.7869    0.0000 H   0  0  0  0  0
    6.9501    1.7500    0.0000 H   0  0  0  0  0
    6.3301    2.3700    0.0000 H   0  0  0  0  0
    5.7101    1.7500    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2  7  2  0  0  0
  3  4  1  0  0  0
  4  8  1  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  5 13  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  8 13  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
  9 16  1  0  0  0
 10 17  1  0  0  0
 10 18  1  0  0  0
 11 19  1  0  0  0
 11 20  1  0  0  0
 11 21  1  0  0  0
 12 22  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
M  END
>  <ID>
401

>  <ID_CPDBAS_original>
751

>  <Chemical name>
N-Isobutyl-N'-nitro-N-nitrosoguanidine

>  <CAS_RN>
5461-85-8

>  <TD50_Rat>
NP

$$$$
55690
 OpenBabel09110715422D

 33 35  0  0  0  0  0  0  0  0999 V2000
    9.2619    0.6020    0.0000 S   0  0  0  0  0
    6.2619   -1.1300    0.0000 O   0  0  0  0  0
    9.7619   -0.2640    0.0000 O   0  0  0  0  0
    4.6783    1.4067    0.0000 N   0  0  0  0  0
    4.6783   -0.2027    0.0000 N   0  0  0  0  0
    2.0000    1.1020    0.0000 N   0  0  0  0  0
    9.7619    1.4680    0.0000 C   0  0  0  0  0
    6.7619   -1.9961    0.0000 C   0  0  0  0  0
    5.2619    0.6020    0.0000 C   0  0  0  0  0
    8.2619    0.6020    0.0000 C   0  0  0  0  0
    6.7619   -0.2640    0.0000 C   0  0  0  0  0
    3.7321    1.1020    0.0000 C   0  0  0  0  0
    3.7321    0.1020    0.0000 C   0  0  0  0  0
    6.2619    0.6020    0.0000 C   0  0  0  0  0
    2.8660    1.6020    0.0000 C   0  0  0  0  0
    2.0000    0.1020    0.0000 C   0  0  0  0  0
    7.7619   -0.2640    0.0000 C   0  0  0  0  0
    2.8660   -0.3980    0.0000 C   0  0  0  0  0
    7.7619    1.4680    0.0000 C   0  0  0  0  0
    6.7619    1.4680    0.0000 C   0  0  0  0  0
    4.8709    1.9961    0.0000 H   0  0  0  0  0
   10.2988    1.1580    0.0000 H   0  0  0  0  0
   10.0719    2.0050    0.0000 H   0  0  0  0  0
    9.2249    1.7780    0.0000 H   0  0  0  0  0
    7.0719   -2.5330    0.0000 H   0  0  0  0  0
    7.2988   -1.6861    0.0000 H   0  0  0  0  0
    6.2249   -2.3061    0.0000 H   0  0  0  0  0
    2.8660    2.2220    0.0000 H   0  0  0  0  0
    1.4631   -0.2080    0.0000 H   0  0  0  0  0
    8.0719   -0.8010    0.0000 H   0  0  0  0  0
    2.8660   -1.0180    0.0000 H   0  0  0  0  0
    8.0719    2.0050    0.0000 H   0  0  0  0  0
    6.4519    2.0050    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  1  7  1  0  0  0
  1 10  1  0  0  0
  2  8  1  0  0  0
  2 11  1  0  0  0
  4  9  1  0  0  0
  4 12  1  0  0  0
  4 21  1  0  0  0
  5  9  2  0  0  0
  5 13  1  0  0  0
  6 15  2  0  0  0
  6 16  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 14  1  0  0  0
 10 17  2  0  0  0
 10 19  1  0  0  0
 11 14  2  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 15  1  0  0  0
 13 18  1  0  0  0
 14 20  1  0  0  0
 15 28  1  0  0  0
 16 18  2  0  0  0
 16 29  1  0  0  0
 17 30  1  0  0  0
 18 31  1  0  0  0
 19 20  2  0  0  0
 19 32  1  0  0  0
 20 33  1  0  0  0
M  END
>  <ID>
402

>  <ID_CPDBAS_original>
754

>  <Chemical name>
Isomazole

>  <CAS_RN>
86315-52-8

>  <TD50_Rat>
70.5

$$$$
3767
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.0950    0.0000 O   0  0  0  0  0
    3.7321    1.0950    0.0000 N   0  0  0  0  0
    3.7321    2.0950    0.0000 N   0  0  0  0  0
    2.8660   -2.4050    0.0000 N   0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0
    3.7321   -1.9050    0.0000 C   0  0  0  0  0
    3.7321   -0.9050    0.0000 C   0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0
    4.2690    0.7850    0.0000 H   0  0  0  0  0
    4.2690    2.4050    0.0000 H   0  0  0  0  0
    3.1951    2.4050    0.0000 H   0  0  0  0  0
    1.4631   -2.2150    0.0000 H   0  0  0  0  0
    4.2690   -2.2150    0.0000 H   0  0  0  0  0
    1.4631   -0.5950    0.0000 H   0  0  0  0  0
    4.2690   -0.5950    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2 11  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  7  1  0  0  0
  4  8  2  0  0  0
  5  6  1  0  0  0
  6  9  2  0  0  0
  6 10  1  0  0  0
  7 10  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 17  1  0  0  0
 10 16  1  0  0  0
M  END
>  <ID>
403

>  <ID_CPDBAS_original>
755

>  <Chemical name>
Isoniazid

>  <CAS_RN>
54-85-3

>  <TD50_Rat>
150

$$$$
6544
 OpenBabel09110715422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    5.4641   -1.4330    0.0000 O   0  0  0  0  0
    4.2321    1.4330    0.0000 C   0  0  0  0  0
    3.2321    1.4330    0.0000 C   0  0  0  0  0
    2.0000   -1.4330    0.0000 C   0  0  0  0  0
    3.7321    0.5670    0.0000 C   0  0  0  0  0
    4.5981    0.0670    0.0000 C   0  0  0  0  0
    2.8660    0.0670    0.0000 C   0  0  0  0  0
    4.5981   -0.9330    0.0000 C   0  0  0  0  0
    2.8660   -0.9330    0.0000 C   0  0  0  0  0
    3.7321   -1.4330    0.0000 C   0  0  0  0  0
    2.6951    1.1230    0.0000 H   0  0  0  0  0
    2.9221    1.9699    0.0000 H   0  0  0  0  0
    3.7690    1.7430    0.0000 H   0  0  0  0  0
    3.6951    1.7430    0.0000 H   0  0  0  0  0
    4.5421    1.9699    0.0000 H   0  0  0  0  0
    4.7690    1.1230    0.0000 H   0  0  0  0  0
    1.6900   -0.8961    0.0000 H   0  0  0  0  0
    1.4631   -1.7430    0.0000 H   0  0  0  0  0
    2.3100   -1.9699    0.0000 H   0  0  0  0  0
    5.2087   -0.0407    0.0000 H   0  0  0  0  0
    4.8101    0.6496    0.0000 H   0  0  0  0  0
    2.6540    0.6496    0.0000 H   0  0  0  0  0
    2.2554   -0.0407    0.0000 H   0  0  0  0  0
    3.7321   -2.0530    0.0000 H   0  0  0  0  0
  1  8  2  0  0  0
  2  5  1  0  0  0
  2 14  1  0  0  0
  2 15  1  0  0  0
  2 16  1  0  0  0
  3  5  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  9  1  0  0  0
  4 17  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6  8  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7  9  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 10  1  0  0  0
  9 10  2  0  0  0
 10 24  1  0  0  0
M  END
>  <ID>
404

>  <ID_CPDBAS_original>
759

>  <Chemical name>
Isophorone

>  <CAS_RN>
78-59-1

>  <TD50_Rat>
1210

$$$$
3690
 OpenBabel09110715422D

 29 29  0  0  0  0  0  0  0  0999 V2000
    5.4641   -2.7321    0.0000 Cl  0  0  0  0  0
    2.0000    0.7321    0.0000 Cl  0  0  0  0  0
    5.4641    0.7321    0.0000 P   0  0  0  0  0
    6.3301    1.2321    0.0000 O   0  0  0  0  0
    5.9641   -0.1340    0.0000 O   0  0  0  0  0
    4.9641   -0.1340    0.0000 N   0  0  0  0  0
    4.5981    1.2321    0.0000 N   0  0  0  0  0
    4.9641   -1.8660    0.0000 C   0  0  0  0  0
    2.8660    1.2321    0.0000 C   0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0
    3.7321    0.7321    0.0000 C   0  0  0  0  0
    6.3301    2.2321    0.0000 C   0  0  0  0  0
    4.5981    2.2321    0.0000 C   0  0  0  0  0
    5.4641    2.7321    0.0000 C   0  0  0  0  0
    4.3441   -0.1340    0.0000 H   0  0  0  0  0
    4.4892   -2.2646    0.0000 H   0  0  0  0  0
    4.4892   -1.4675    0.0000 H   0  0  0  0  0
    3.2646    1.7070    0.0000 H   0  0  0  0  0
    2.4675    1.7070    0.0000 H   0  0  0  0  0
    5.9390   -1.3985    0.0000 H   0  0  0  0  0
    5.9390   -0.6015    0.0000 H   0  0  0  0  0
    3.3335    0.2571    0.0000 H   0  0  0  0  0
    4.1306    0.2571    0.0000 H   0  0  0  0  0
    6.9407    2.1244    0.0000 H   0  0  0  0  0
    6.5422    2.8147    0.0000 H   0  0  0  0  0
    3.9875    2.1244    0.0000 H   0  0  0  0  0
    4.3860    2.8147    0.0000 H   0  0  0  0  0
    5.0656    3.2070    0.0000 H   0  0  0  0  0
    5.8626    3.2070    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  3  6  1  6  0  0
  3  7  1  0  0  0
  4 12  1  0  0  0
  6 10  1  0  0  0
  6 15  1  0  0  0
  7 11  1  0  0  0
  7 13  1  0  0  0
  8 10  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  9 11  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
 12 14  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 13 27  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
M  END
>  <ID>
405

>  <ID_CPDBAS_original>
760

>  <Chemical name>
Isophosphamide

>  <CAS_RN>
3778-73-2

>  <TD50_Rat>
0.739

$$$$
3776
 OpenBabel09110715422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.7500    0.0000 O   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    4.2690    0.4400    0.0000 H   0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0
    2.2460   -0.7500    0.0000 H   0  0  0  0  0
    2.8660   -1.3700    0.0000 H   0  0  0  0  0
    3.4860   -0.7500    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
M  END
>  <ID>
406

>  <ID_CPDBAS_original>
762

>  <Chemical name>
Isopropanol

>  <CAS_RN>
67-63-0

>  <TD50_Rat>
NP

$$$$
2728
 OpenBabel09110715422D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.0000   -3.0000    0.0000 Cl  0  0  0  0  0
    4.5981    1.5000    0.0000 O   0  0  0  0  0
    5.4641    0.0000    0.0000 O   0  0  0  0  0
    3.7321    0.0000    0.0000 N   0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0
    3.7321   -3.0000    0.0000 C   0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0
    3.1951    0.3100    0.0000 H   0  0  0  0  0
    5.4641    1.3800    0.0000 H   0  0  0  0  0
    5.4641    3.6200    0.0000 H   0  0  0  0  0
    4.8441    3.0000    0.0000 H   0  0  0  0  0
    6.0201    0.9631    0.0000 H   0  0  0  0  0
    6.8671    1.1900    0.0000 H   0  0  0  0  0
    6.6401    2.0369    0.0000 H   0  0  0  0  0
    6.0841    3.0000    0.0000 H   0  0  0  0  0
    2.3291   -1.1900    0.0000 H   0  0  0  0  0
    3.7321   -3.6200    0.0000 H   0  0  0  0  0
    5.1350   -1.1900    0.0000 H   0  0  0  0  0
    5.1350   -2.8100    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  2  5  1  0  0  0
  2  8  1  0  0  0
  3  8  2  0  0  0
  4  8  1  0  0  0
  4 10  1  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 16  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  7 22  1  0  0  0
  9 11  1  0  0  0
  9 12  2  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 11 23  1  0  0  0
 12 14  1  0  0  0
 12 24  1  0  0  0
 13 14  2  0  0  0
 13 25  1  0  0  0
 14 26  1  0  0  0
M  END
>  <ID>
407

>  <ID_CPDBAS_original>
764

>  <Chemical name>
Isopropyl-N-(3-chlorophenyl) carbamate

>  <CAS_RN>
101-21-3

>  <TD50_Rat>
NP

$$$$
5280863
 OpenBabel09110715422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.5981   -1.3846    0.0000 O   0  0  0  0  0
    8.0785   -2.4192    0.0000 O   0  0  0  0  0
    9.8603    0.6395    0.0000 O   0  0  0  0  0
    2.0000    2.1154    0.0000 O   0  0  0  0  0
    6.3301    0.6154    0.0000 O   0  0  0  0  0
    6.3301   -2.3846    0.0000 O   0  0  0  0  0
    5.4641    0.1154    0.0000 C   0  0  0  0  0
    5.4641   -0.8846    0.0000 C   0  0  0  0  0
    8.0901   -1.4193    0.0000 C   0  0  0  0  0
    8.9962    0.1362    0.0000 C   0  0  0  0  0
    2.8660    1.6154    0.0000 C   0  0  0  0  0
    7.1962    0.1154    0.0000 C   0  0  0  0  0
    6.3301   -1.3846    0.0000 C   0  0  0  0  0
    4.5981    0.6154    0.0000 C   0  0  0  0  0
    7.1962   -0.8846    0.0000 C   0  0  0  0  0
    8.9962   -0.9054    0.0000 C   0  0  0  0  0
    8.0901    0.6501    0.0000 C   0  0  0  0  0
    2.8660    0.6154    0.0000 C   0  0  0  0  0
    3.7321    2.1154    0.0000 C   0  0  0  0  0
    3.7321    0.1154    0.0000 C   0  0  0  0  0
    4.5981    1.6154    0.0000 C   0  0  0  0  0
    4.5981   -2.0046    0.0000 H   0  0  0  0  0
    8.6118   -2.7354    0.0000 H   0  0  0  0  0
   10.3984    0.3316    0.0000 H   0  0  0  0  0
    2.0000    2.7354    0.0000 H   0  0  0  0  0
    9.5319   -1.2175    0.0000 H   0  0  0  0  0
    8.0829    1.2700    0.0000 H   0  0  0  0  0
    3.7321    2.7354    0.0000 H   0  0  0  0  0
    2.3291    0.3054    0.0000 H   0  0  0  0  0
    5.1350    1.9254    0.0000 H   0  0  0  0  0
    3.7321   -0.5046    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 22  1  0  0  0
  2  9  1  0  0  0
  2 23  1  0  0  0
  3 10  1  0  0  0
  3 24  1  0  0  0
  4 11  1  0  0  0
  4 25  1  0  0  0
  5  7  1  0  0  0
  5 12  1  0  0  0
  6 13  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8 13  1  0  0  0
  9 15  2  0  0  0
  9 16  1  0  0  0
 10 16  2  0  0  0
 10 17  1  0  0  0
 11 18  2  0  0  0
 11 19  1  0  0  0
 12 15  1  0  0  0
 12 17  2  0  0  0
 13 15  1  0  0  0
 14 20  2  0  0  0
 14 21  1  0  0  0
 16 26  1  0  0  0
 17 27  1  0  0  0
 18 20  1  0  0  0
 18 29  1  0  0  0
 19 21  2  0  0  0
 19 28  1  0  0  0
 20 31  1  0  0  0
 21 30  1  0  0  0
M  END
>  <ID>
408

>  <ID_CPDBAS_original>
768

>  <Chemical name>
Kaempferol

>  <CAS_RN>
520-18-3

>  <TD50_Rat>
NP

$$$$
299
 OpenBabel09110715422D

 21 25  0  0  0  0  0  0  0  0999 V2000
    2.0420    0.4227    0.0000 Cl  0  0  0  0  0
    2.0000   -0.4530    0.0000 Cl  0  0  0  0  0
    2.4815    1.3975    0.0000 Cl  0  0  0  0  0
    2.4026   -1.5636    0.0000 Cl  0  0  0  0  0
    3.4337    2.4222    0.0000 Cl  0  0  0  0  0
    4.7052   -0.4479    0.0000 Cl  0  0  0  0  0
    4.1725   -2.4222    0.0000 Cl  0  0  0  0  0
    2.7809   -0.6227    0.0000 Cl  0  0  0  0  0
    5.3444   -1.1246    0.0000 Cl  0  0  0  0  0
    5.2065    1.5925    0.0000 Cl  0  0  0  0  0
    5.7258    0.0991    0.0000 O   0  0  0  0  0
    2.9188   -0.0582    0.0000 C   0  0  0  0  0
    3.1797    0.6816    0.0000 C   0  0  0  0  0
    3.1981   -0.9577    0.0000 C   0  0  0  0  0
    3.9588   -1.4453    0.0000 C   0  0  0  0  0
    3.9459    0.2027    0.0000 C   0  0  0  0  0
    3.6857   -0.1970    0.0000 C   0  0  0  0  0
    3.6585    1.4478    0.0000 C   0  0  0  0  0
    4.4464   -0.6846    0.0000 C   0  0  0  0  0
    4.4247    0.9689    0.0000 C   0  0  0  0  0
    4.7258    0.1024    0.0000 C   0  0  0  0  0
  1 12  1  0  0  0
  2 12  1  0  0  0
  3 13  1  0  0  0
  4 14  1  0  0  0
  5 18  1  0  0  0
  6 16  1  0  0  0
  7 15  1  0  0  0
  8 17  1  0  0  0
  9 19  1  0  0  0
 10 20  1  0  0  0
 11 21  2  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 13 16  1  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 18 20  1  0  0  0
 19 21  1  0  0  0
 20 21  1  0  0  0
M  END
>  <ID>
409

>  <ID_CPDBAS_original>
770

>  <Chemical name>
Chlordecone (kepone)

>  <CAS_RN>
143-50-0

>  <TD50_Rat>
2.96

$$$$
3825
 OpenBabel09110715422D

 33 34  0  0  0  0  0  0  0  0999 V2000
    2.0000   -2.9400    0.0000 O   0  0  0  0  0
    3.7321   -2.9400    0.0000 O   0  0  0  0  0
    3.7321    2.0600    0.0000 O   0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  0  0  0
    2.0000   -0.9400    0.0000 C   0  0  0  0  0
    2.8660   -2.4400    0.0000 C   0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  0  0  0
    3.7321   -0.9400    0.0000 C   0  0  0  0  0
    4.5981    0.5600    0.0000 C   0  0  0  0  0
    5.4641    2.0600    0.0000 C   0  0  0  0  0
    3.7321    0.0600    0.0000 C   0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0
    5.4641    3.0600    0.0000 C   0  0  0  0  0
    6.3301    1.5600    0.0000 C   0  0  0  0  0
    5.4641   -0.9400    0.0000 C   0  0  0  0  0
    7.1962    2.0600    0.0000 C   0  0  0  0  0
    6.3301    3.5600    0.0000 C   0  0  0  0  0
    7.1962    3.0600    0.0000 C   0  0  0  0  0
    2.0000   -3.5600    0.0000 H   0  0  0  0  0
    2.3291   -1.7500    0.0000 H   0  0  0  0  0
    1.4631   -0.6300    0.0000 H   0  0  0  0  0
    1.6900   -1.4769    0.0000 H   0  0  0  0  0
    2.3100   -0.4031    0.0000 H   0  0  0  0  0
    3.1951    0.3700    0.0000 H   0  0  0  0  0
    4.5981   -2.0600    0.0000 H   0  0  0  0  0
    6.0010    0.3700    0.0000 H   0  0  0  0  0
    4.9272    3.3700    0.0000 H   0  0  0  0  0
    6.3301    0.9400    0.0000 H   0  0  0  0  0
    6.0010   -1.2500    0.0000 H   0  0  0  0  0
    6.3301    4.1800    0.0000 H   0  0  0  0  0
    7.7331    1.7500    0.0000 H   0  0  0  0  0
    7.7331    3.3700    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  2  6  2  0  0  0
  3  7  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4 21  1  0  0  0
  5 22  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  8 11  2  0  0  0
  8 12  1  0  0  0
  9 11  1  0  0  0
  9 13  2  0  0  0
 10 14  2  0  0  0
 10 15  1  0  0  0
 11 25  1  0  0  0
 12 16  2  0  0  0
 12 26  1  0  0  0
 13 16  1  0  0  0
 13 27  1  0  0  0
 14 18  1  0  0  0
 14 28  1  0  0  0
 15 17  2  0  0  0
 15 29  1  0  0  0
 16 30  1  0  0  0
 17 19  1  0  0  0
 17 32  1  0  0  0
 18 19  2  0  0  0
 18 31  1  0  0  0
 19 33  1  0  0  0
M  END
>  <ID>
410

>  <ID_CPDBAS_original>
771

>  <Chemical name>
Ketoprofen

>  <CAS_RN>
22071-15-4

>  <TD50_Rat>
NP

$$$$
5355259
 OpenBabel09110715422D

 62 63  0  0  0  0  0  0  0  0999 V2000
    9.8235   -2.5560    0.0000 O   0  0  0  0  0
    8.4299    0.5298    0.0000 O   0  0  0  0  0
    4.9344    0.7312    0.0000 O   0  0  0  0  0
   11.6761   -1.0394    0.0000 O   0  0  0  0  0
    9.9253    0.3516    0.0000 O   0  0  0  0  0
    8.0727   -1.1650    0.0000 O   0  0  0  0  0
    3.2872    1.2664    0.0000 O   0  0  0  0  0
    6.1945    2.9913    0.0000 N   0  0  0  0  0
   10.6976   -0.8332    0.0000 C   0  0  0  0  0
    9.7191   -0.6269    0.0000 C   0  0  0  0  0
    9.5129   -1.6055    0.0000 C   0  0  0  0  0
    7.4514    0.7360    0.0000 C   0  0  0  0  0
    9.1557   -3.3003    0.0000 C   0  0  0  0  0
   11.0083   -1.7837    0.0000 C   0  0  0  0  0
   10.9038    0.1453    0.0000 C   0  0  0  0  0
    8.5623   -1.9161    0.0000 C   0  0  0  0  0
    4.3164   -1.1709    0.0000 C   0  0  0  0  0
    2.0000    0.1075    0.0000 C   0  0  0  0  0
    5.2435    1.6822    0.0000 C   0  0  0  0  0
    6.1945    1.9913    0.0000 C   0  0  0  0  0
    5.2435    3.3003    0.0000 C   0  0  0  0  0
    4.6557    2.4913    0.0000 C   0  0  0  0  0
    7.1407    3.2960    0.0000 C   0  0  0  0  0
    8.7406   -0.4207    0.0000 C   0  0  0  0  0
    3.9563    0.5233    0.0000 C   0  0  0  0  0
    3.6473   -0.4278    0.0000 C   0  0  0  0  0
    2.6691   -0.6357    0.0000 C   0  0  0  0  0
    7.1407    1.6865    0.0000 C   0  0  0  0  0
    7.7243    2.4913    0.0000 C   0  0  0  0  0
   12.0901   -0.5779    0.0000 H   0  0  0  0  0
    9.4638    0.7656    0.0000 H   0  0  0  0  0
   10.3117   -1.5622    0.0000 H   0  0  0  0  0
    7.4308    0.1163    0.0000 H   0  0  0  0  0
    6.8376    0.6487    0.0000 H   0  0  0  0  0
    9.6171   -3.7143    0.0000 H   0  0  0  0  0
    8.7416   -3.7617    0.0000 H   0  0  0  0  0
    8.6942   -2.8862    0.0000 H   0  0  0  0  0
   11.0317    0.7520    0.0000 H   0  0  0  0  0
   11.5105    0.0175    0.0000 H   0  0  0  0  0
   11.5976   -1.5910    0.0000 H   0  0  0  0  0
   11.2010   -2.3730    0.0000 H   0  0  0  0  0
   10.4190   -1.9763    0.0000 H   0  0  0  0  0
   10.2971    0.2732    0.0000 H   0  0  0  0  0
    8.7549   -2.5054    0.0000 H   0  0  0  0  0
    7.9730   -2.1087    0.0000 H   0  0  0  0  0
    8.3697   -1.3268    0.0000 H   0  0  0  0  0
    3.8557   -1.5858    0.0000 H   0  0  0  0  0
    4.7313   -1.6317    0.0000 H   0  0  0  0  0
    4.7772   -0.7561    0.0000 H   0  0  0  0  0
    1.5393   -0.3074    0.0000 H   0  0  0  0  0
    1.5851    0.5682    0.0000 H   0  0  0  0  0
    2.4607    0.5223    0.0000 H   0  0  0  0  0
    4.6311    1.5853    0.0000 H   0  0  0  0  0
    6.1956    1.1913    0.0000 H   0  0  0  0  0
    4.7065    3.6103    0.0000 H   0  0  0  0  0
    5.4956    3.8667    0.0000 H   0  0  0  0  0
    4.1949    2.0764    0.0000 H   0  0  0  0  0
    4.1949    2.9061    0.0000 H   0  0  0  0  0
    6.8897    3.8629    0.0000 H   0  0  0  0  0
    7.6781    3.6052    0.0000 H   0  0  0  0  0
    2.4775   -1.2253    0.0000 H   0  0  0  0  0
    8.3443    2.4913    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  1 13  1  0  0  0
  2 12  1  0  0  0
  2 24  1  0  0  0
 19  3  1  1  0  0
  3 25  1  0  0  0
  4  9  1  0  0  0
  4 30  1  0  0  0
  5 10  1  0  0  0
  5 31  1  0  0  0
  6 24  2  0  0  0
  7 25  2  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 16  1  0  0  0
 11 32  1  0  0  0
 12 28  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 15 43  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 26  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 27  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 19 53  1  0  0  0
 20 28  1  0  0  0
 20 54  1  1  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 29  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 29 62  1  0  0  0
M  END
>  <ID>
411

>  <ID_CPDBAS_original>
772

>  <Chemical name>
Lasiocarpine

>  <CAS_RN>
303-34-4

>  <TD50_Rat>
0.389

$$$$
440917
 OpenBabel09110715422D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.7321    2.2500    0.0000 C   0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0
    3.4221    2.7869    0.0000 H   0  0  0  0  0
    4.2690    2.5600    0.0000 H   0  0  0  0  0
    4.0421    1.7131    0.0000 H   0  0  0  0  0
    2.2460   -2.2500    0.0000 H   0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0
    3.4860   -2.2500    0.0000 H   0  0  0  0  0
    3.4030    1.0600    0.0000 H   0  0  0  0  0
    1.7879    0.8326    0.0000 H   0  0  0  0  0
    1.3894    0.1423    0.0000 H   0  0  0  0  0
    1.3894   -0.6423    0.0000 H   0  0  0  0  0
    1.7879   -1.3326    0.0000 H   0  0  0  0  0
    3.9441    0.8326    0.0000 H   0  0  0  0  0
    4.3426    0.1423    0.0000 H   0  0  0  0  0
    2.0000    2.8700    0.0000 H   0  0  0  0  0
    1.4631    1.9400    0.0000 H   0  0  0  0  0
    4.2690   -1.0600    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 11  1  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  2  9  1  0  0  0
  2 14  1  0  0  0
  2 15  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  7  1  1  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5  9  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6 10  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  7  8  2  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
 10 26  1  0  0  0
M  END
>  <ID>
412

>  <ID_CPDBAS_original>
778

>  <Chemical name>
D-Limonene

>  <CAS_RN>
5989-27-5

>  <TD50_Rat>
204

$$$$
9903
 OpenBabel09110715422D

 67 70  0  0  0  0  0  0  0  0999 V2000
    2.5357   -3.3515    0.0000 O   0  0  0  0  0
   11.7640    3.2695    0.0000 O   0  0  0  0  0
   12.1212    1.5747    0.0000 O   0  0  0  0  0
    9.1857    0.9560    0.0000 C   0  0  0  0  0
   10.1642    1.1623    0.0000 C   0  0  0  0  0
   10.4749    2.1128    0.0000 C   0  0  0  0  0
    8.5179    1.7003    0.0000 C   0  0  0  0  0
    7.9288    0.7008    0.0000 C   0  0  0  0  0
    5.2945   -0.8061    0.0000 C   0  0  0  0  0
    7.9288   -0.2992    0.0000 C   0  0  0  0  0
    5.2868   -1.8061    0.0000 C   0  0  0  0  0
    3.4037   -2.8549    0.0000 C   0  0  0  0  0
    8.8750    0.0055    0.0000 C   0  0  0  0  0
    6.1968   -1.2992    0.0000 C   0  0  0  0  0
    7.9288   -1.2992    0.0000 C   0  0  0  0  0
    7.0628   -1.7992    0.0000 C   0  0  0  0  0
    5.2787   -2.8477    0.0000 C   0  0  0  0  0
    4.3433   -3.3974    0.0000 C   0  0  0  0  0
    4.3599   -1.2420    0.0000 C   0  0  0  0  0
    7.0628    0.2008    0.0000 C   0  0  0  0  0
    3.4120   -1.7699    0.0000 C   0  0  0  0  0
    9.4586   -0.7992    0.0000 C   0  0  0  0  0
    6.1968   -0.2992    0.0000 C   0  0  0  0  0
    8.8750   -1.6039    0.0000 C   0  0  0  0  0
    7.0789   -2.8407    0.0000 C   0  0  0  0  0
    6.1808   -3.3685    0.0000 C   0  0  0  0  0
   11.4534    2.3190    0.0000 C   0  0  0  0  0
    2.0000   -3.0395    0.0000 H   0  0  0  0  0
   12.3707    3.3974    0.0000 H   0  0  0  0  0
    9.3783    1.5454    0.0000 H   0  0  0  0  0
   10.1848    0.5426    0.0000 H   0  0  0  0  0
   10.7780    1.0749    0.0000 H   0  0  0  0  0
    9.8611    2.2001    0.0000 H   0  0  0  0  0
   10.4543    2.7324    0.0000 H   0  0  0  0  0
    8.0564    1.2863    0.0000 H   0  0  0  0  0
    8.1038    2.1618    0.0000 H   0  0  0  0  0
    8.9793    2.1144    0.0000 H   0  0  0  0  0
    7.3088    0.7008    0.0000 H   0  0  0  0  0
    7.9288    1.3208    0.0000 H   0  0  0  0  0
    8.5488    0.7008    0.0000 H   0  0  0  0  0
    4.6745   -0.8013    0.0000 H   0  0  0  0  0
    5.2993   -0.1861    0.0000 H   0  0  0  0  0
    5.9145   -0.8109    0.0000 H   0  0  0  0  0
    3.4025   -3.4749    0.0000 H   0  0  0  0  0
    9.6654    0.1296    0.0000 H   0  0  0  0  0
    6.8896   -0.8992    0.0000 H   0  0  0  0  0
    8.0135   -2.0947    0.0000 H   0  0  0  0  0
    7.7587   -2.1939    0.0000 H   0  0  0  0  0
    5.2818   -3.6476    0.0000 H   0  0  0  0  0
    3.9460   -3.8733    0.0000 H   0  0  0  0  0
    4.7443   -3.8703    0.0000 H   0  0  0  0  0
    4.7681   -0.7753    0.0000 H   0  0  0  0  0
    3.9700   -0.7599    0.0000 H   0  0  0  0  0
    6.6643    0.6757    0.0000 H   0  0  0  0  0
    7.4613    0.6757    0.0000 H   0  0  0  0  0
    3.2075   -1.1846    0.0000 H   0  0  0  0  0
    2.8004   -1.8713    0.0000 H   0  0  0  0  0
    9.9195   -0.3845    0.0000 H   0  0  0  0  0
    9.9195   -1.2139    0.0000 H   0  0  0  0  0
    5.5862   -0.4069    0.0000 H   0  0  0  0  0
    5.9847    0.2834    0.0000 H   0  0  0  0  0
    8.6240   -2.1708    0.0000 H   0  0  0  0  0
    9.4124   -1.9132    0.0000 H   0  0  0  0  0
    7.2969   -3.4211    0.0000 H   0  0  0  0  0
    7.6880   -2.7252    0.0000 H   0  0  0  0  0
    5.7835   -3.8444    0.0000 H   0  0  0  0  0
    6.5818   -3.8414    0.0000 H   0  0  0  0  0
 12  1  1  6  0  0
  1 28  1  0  0  0
  2 27  1  0  0  0
  2 29  1  0  0  0
  3 27  2  0  0  0
  4  5  1  0  0  0
  4  7  1  6  0  0
  4 13  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6 27  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
 10  8  1  1  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
 11  9  1  1  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 13  1  0  0  0
 10 15  1  0  0  0
 10 20  1  0  0  0
 11 14  1  0  0  0
 11 17  1  0  0  0
 11 19  1  0  0  0
 12 18  1  0  0  0
 12 21  1  0  0  0
 12 44  1  0  0  0
 13 22  1  0  0  0
 13 45  1  6  0  0
 14 16  1  0  0  0
 14 23  1  0  0  0
 14 46  1  6  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 15 47  1  6  0  0
 16 25  1  0  0  0
 16 48  1  1  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 17 49  1  1  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 21  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 23  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 24  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 23 60  1  0  0  0
 23 61  1  0  0  0
 24 62  1  0  0  0
 24 63  1  0  0  0
 25 26  1  0  0  0
 25 64  1  0  0  0
 25 65  1  0  0  0
 26 66  1  0  0  0
 26 67  1  0  0  0
M  END
>  <ID>
413

>  <ID_CPDBAS_original>
779

>  <Chemical name>
Lithocholic acid

>  <CAS_RN>
434-13-9

>  <TD50_Rat>
NP

$$$$
39562
 OpenBabel09110715422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.6103   -3.1035    0.0000 Cl  0  0  0  0  0
    8.9030   -2.0274    0.0000 Cl  0  0  0  0  0
    5.9674    2.5142    0.0000 O   0  0  0  0  0
    4.3211    3.0523    0.0000 O   0  0  0  0  0
    4.6783   -0.2520    0.0000 N   0  0  0  0  0
    5.2619    0.5527    0.0000 N   0  0  0  0  0
    4.9889   -1.2025    0.0000 C   0  0  0  0  0
    4.9889    2.3080    0.0000 C   0  0  0  0  0
    4.6783    1.3575    0.0000 C   0  0  0  0  0
    6.2781   -2.3592    0.0000 C   0  0  0  0  0
    7.9245   -1.8212    0.0000 C   0  0  0  0  0
    3.7321    0.0527    0.0000 C   0  0  0  0  0
    5.9674   -1.4087    0.0000 C   0  0  0  0  0
    3.7321    1.0527    0.0000 C   0  0  0  0  0
    7.2566   -2.5655    0.0000 C   0  0  0  0  0
    7.6138   -0.8706    0.0000 C   0  0  0  0  0
    2.8660   -0.4473    0.0000 C   0  0  0  0  0
    6.6353   -0.6644    0.0000 C   0  0  0  0  0
    2.8660    1.5527    0.0000 C   0  0  0  0  0
    2.0000    0.0527    0.0000 C   0  0  0  0  0
    2.0000    1.0527    0.0000 C   0  0  0  0  0
    6.1600    3.1035    0.0000 H   0  0  0  0  0
    4.3751   -1.2899    0.0000 H   0  0  0  0  0
    4.9684   -1.8222    0.0000 H   0  0  0  0  0
    7.4492   -3.1548    0.0000 H   0  0  0  0  0
    8.0279   -0.4092    0.0000 H   0  0  0  0  0
    2.8660   -1.0673    0.0000 H   0  0  0  0  0
    6.4427   -0.0751    0.0000 H   0  0  0  0  0
    2.8660    2.1727    0.0000 H   0  0  0  0  0
    1.4631   -0.2573    0.0000 H   0  0  0  0  0
    1.4631    1.3627    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  3  8  1  0  0  0
  3 22  1  0  0  0
  4  8  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 12  1  0  0  0
  6  9  2  0  0  0
  7 13  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
 10 13  2  0  0  0
 10 15  1  0  0  0
 11 15  2  0  0  0
 11 16  1  0  0  0
 12 14  1  0  0  0
 12 17  2  0  0  0
 13 18  1  0  0  0
 14 19  2  0  0  0
 15 25  1  0  0  0
 16 18  2  0  0  0
 16 26  1  0  0  0
 17 20  1  0  0  0
 17 27  1  0  0  0
 18 28  1  0  0  0
 19 21  1  0  0  0
 19 29  1  0  0  0
 20 21  2  0  0  0
 20 30  1  0  0  0
 21 31  1  0  0  0
M  END
>  <ID>
414

>  <ID_CPDBAS_original>
782

>  <Chemical name>
Lonidamine

>  <CAS_RN>
50264-69-2

>  <TD50_Rat>
NP

$$$$
5282204
 OpenBabel09110715422D

 33 35  0  0  0  0  0  0  0  0999 V2000
   10.5920    0.3170    0.0000 Cl  0  0  0  0  0
    7.1962    1.3170    0.0000 S   0  0  0  0  0
    9.0084   -0.4877    0.0000 S   0  0  0  0  0
    5.4641   -1.6830    0.0000 O   0  0  0  0  0
    7.6962    2.1830    0.0000 O   0  0  0  0  0
    6.6962    2.1830    0.0000 O   0  0  0  0  0
    7.1962   -1.6830    0.0000 O   0  0  0  0  0
    4.5981   -0.1830    0.0000 N   0  0  0  0  0
    6.3301    0.8170    0.0000 N   0  0  0  0  0
    3.7321   -1.6830    0.0000 N   0  0  0  0  0
    5.4641    1.3170    0.0000 C   0  0  0  0  0
    5.4641   -0.6830    0.0000 C   0  0  0  0  0
    6.3301   -0.1830    0.0000 C   0  0  0  0  0
    7.1962   -0.6830    0.0000 C   0  0  0  0  0
    9.5920    0.3170    0.0000 C   0  0  0  0  0
    3.7321   -0.6830    0.0000 C   0  0  0  0  0
    8.0622   -0.1830    0.0000 C   0  0  0  0  0
    8.0622    0.8170    0.0000 C   0  0  0  0  0
    2.8660   -2.1830    0.0000 C   0  0  0  0  0
    9.0084    1.1217    0.0000 C   0  0  0  0  0
    2.8660   -0.1830    0.0000 C   0  0  0  0  0
    2.0000   -1.6830    0.0000 C   0  0  0  0  0
    2.0000   -0.6830    0.0000 C   0  0  0  0  0
    6.0010   -1.9930    0.0000 H   0  0  0  0  0
    4.5981    0.4370    0.0000 H   0  0  0  0  0
    5.7741    1.8539    0.0000 H   0  0  0  0  0
    4.9272    1.6270    0.0000 H   0  0  0  0  0
    5.1541    0.7801    0.0000 H   0  0  0  0  0
    2.8660   -2.8030    0.0000 H   0  0  0  0  0
    9.2010    1.7110    0.0000 H   0  0  0  0  0
    2.8660    0.4370    0.0000 H   0  0  0  0  0
    1.4631   -1.9930    0.0000 H   0  0  0  0  0
    1.4631   -0.3730    0.0000 H   0  0  0  0  0
  1 15  1  0  0  0
  2  5  2  0  0  0
  2  6  2  0  0  0
  2  9  1  0  0  0
  2 18  1  0  0  0
  3 15  1  0  0  0
  3 17  1  0  0  0
  4 12  1  0  0  0
  4 24  1  0  0  0
  7 14  2  0  0  0
  8 12  1  0  0  0
  8 16  1  0  0  0
  8 25  1  0  0  0
  9 11  1  0  0  0
  9 13  1  0  0  0
 10 16  1  0  0  0
 10 19  2  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 17  1  0  0  0
 15 20  2  0  0  0
 16 21  2  0  0  0
 17 18  2  0  0  0
 18 20  1  0  0  0
 19 22  1  0  0  0
 19 29  1  0  0  0
 20 30  1  0  0  0
 21 23  1  0  0  0
 21 31  1  0  0  0
 22 23  2  0  0  0
 22 32  1  0  0  0
 23 33  1  0  0  0
M  END
>  <ID>
415

>  <ID_CPDBAS_original>
783

>  <Chemical name>
Lornoxicam

>  <CAS_RN>
70374-39-9

>  <TD50_Rat>
NP

$$$$
53232
 OpenBabel09110715422D

 65 67  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.5548    0.0000 O   0  0  0  0  0
    4.5740   -2.9695    0.0000 O   0  0  0  0  0
    7.1893   -1.4997    0.0000 O   0  0  0  0  0
    2.0000    0.5548    0.0000 O   0  0  0  0  0
    8.0379   -3.0096    0.0000 O   0  0  0  0  0
    2.8660   -0.9452    0.0000 C   0  0  0  0  0
    2.0000   -1.4452    0.0000 C   0  0  0  0  0
    6.3406    0.0102    0.0000 C   0  0  0  0  0
    5.4805    0.5202    0.0000 C   0  0  0  0  0
    3.7321   -1.4452    0.0000 C   0  0  0  0  0
    2.0000   -2.4452    0.0000 C   0  0  0  0  0
    2.0000    3.5548    0.0000 C   0  0  0  0  0
    7.2622    1.5307    0.0000 C   0  0  0  0  0
    6.3291   -0.9897    0.0000 C   0  0  0  0  0
    3.7321    1.5548    0.0000 C   0  0  0  0  0
    5.4458   -2.4796    0.0000 C   0  0  0  0  0
    5.4920    1.5202    0.0000 C   0  0  0  0  0
    4.5981    2.0548    0.0000 C   0  0  0  0  0
    2.8660    3.0548    0.0000 C   0  0  0  0  0
    6.3981    2.0340    0.0000 C   0  0  0  0  0
    5.4573   -1.4796    0.0000 C   0  0  0  0  0
    2.8660    2.0548    0.0000 C   0  0  0  0  0
    6.3060   -2.9896    0.0000 C   0  0  0  0  0
    2.8660    0.0548    0.0000 C   0  0  0  0  0
    7.1777   -2.4996    0.0000 C   0  0  0  0  0
    4.5981    3.0548    0.0000 C   0  0  0  0  0
    3.7321    3.5548    0.0000 C   0  0  0  0  0
    6.3981    3.0756    0.0000 C   0  0  0  0  0
    5.4920    3.5895    0.0000 C   0  0  0  0  0
    4.5668   -3.5895    0.0000 H   0  0  0  0  0
    2.8660   -1.5652    0.0000 H   0  0  0  0  0
    1.3894   -1.5528    0.0000 H   0  0  0  0  0
    1.7879   -0.8626    0.0000 H   0  0  0  0  0
    6.9499   -0.1045    0.0000 H   0  0  0  0  0
    6.5594    0.5904    0.0000 H   0  0  0  0  0
    4.8712    0.6349    0.0000 H   0  0  0  0  0
    5.2617   -0.0599    0.0000 H   0  0  0  0  0
    4.0421   -0.9082    0.0000 H   0  0  0  0  0
    4.2690   -1.7552    0.0000 H   0  0  0  0  0
    3.4221   -1.9821    0.0000 H   0  0  0  0  0
    2.6200   -2.4452    0.0000 H   0  0  0  0  0
    2.0000   -3.0652    0.0000 H   0  0  0  0  0
    1.3800   -2.4452    0.0000 H   0  0  0  0  0
    1.6900    3.0179    0.0000 H   0  0  0  0  0
    1.4631    3.8648    0.0000 H   0  0  0  0  0
    2.3100    4.0918    0.0000 H   0  0  0  0  0
    7.5742    2.0664    0.0000 H   0  0  0  0  0
    7.7979    1.2186    0.0000 H   0  0  0  0  0
    6.9501    0.9949    0.0000 H   0  0  0  0  0
    6.8696   -0.6859    0.0000 H   0  0  0  0  0
    4.2690    1.2448    0.0000 H   0  0  0  0  0
    4.9124   -2.1634    0.0000 H   0  0  0  0  0
    6.0259    1.2050    0.0000 H   0  0  0  0  0
    4.5919    1.2548    0.0000 H   0  0  0  0  0
    2.8660    3.6748    0.0000 H   0  0  0  0  0
    6.9356    2.3430    0.0000 H   0  0  0  0  0
    5.2520   -0.8946    0.0000 H   0  0  0  0  0
    4.8455   -1.5802    0.0000 H   0  0  0  0  0
    2.6540    1.4722    0.0000 H   0  0  0  0  0
    2.2554    2.1625    0.0000 H   0  0  0  0  0
    5.9020   -3.4599    0.0000 H   0  0  0  0  0
    6.6990   -3.4691    0.0000 H   0  0  0  0  0
    3.7321    4.1748    0.0000 H   0  0  0  0  0
    6.9338    3.3877    0.0000 H   0  0  0  0  0
    5.4848    4.2094    0.0000 H   0  0  0  0  0
 15  1  1  1  0  0
  1 24  1  0  0  0
 16  2  1  6  0  0
  2 30  1  0  0  0
  3 14  1  0  0  0
  3 25  1  0  0  0
  4 24  2  0  0  0
  5 25  2  0  0  0
  6  7  1  0  0  0
  6 10  1  1  0  0
  6 24  1  0  0  0
  6 31  1  0  0  0
  7 11  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
 14  8  1  1  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
 17  9  1  6  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 19 12  1  1  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 20 13  1  6  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 21  1  0  0  0
 14 50  1  0  0  0
 15 18  1  0  0  0
 15 22  1  0  0  0
 15 51  1  0  0  0
 16 21  1  0  0  0
 16 23  1  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 53  1  0  0  0
 18 26  1  0  0  0
 18 54  1  6  0  0
 19 22  1  0  0  0
 19 27  1  0  0  0
 19 55  1  0  0  0
 20 28  1  0  0  0
 20 56  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 25  1  0  0  0
 23 61  1  0  0  0
 23 62  1  0  0  0
 26 27  2  0  0  0
 26 29  1  0  0  0
 27 63  1  0  0  0
 28 29  2  0  0  0
 28 64  1  0  0  0
 29 65  1  0  0  0
M  END
>  <ID>
416

>  <ID_CPDBAS_original>
784

>  <Chemical name>
Lovastatin

>  <CAS_RN>
75330-75-5

>  <TD50_Rat>
NP

$$$$
55473
 OpenBabel09110715422D

 55 57  0  0  0  0  0  0  0  0999 V2000
    4.8198    1.3815    0.0000 O   0  0  0  0  0
    2.4067   -5.8799    0.0000 O   0  0  0  0  0
    3.0878   -1.6185    0.0000 N   0  0  0  0  0
    7.4179    4.8815    0.0000 N   0  0  0  0  0
    3.8968   -3.2063    0.0000 N   0  0  0  0  0
    3.5878   -4.1573    0.0000 N   0  0  0  0  0
    2.2788   -3.2063    0.0000 N   0  0  0  0  0
    4.8198    0.3815    0.0000 C   0  0  0  0  0
    3.9538   -1.1185    0.0000 C   0  0  0  0  0
    3.9538   -0.1185    0.0000 C   0  0  0  0  0
    2.0000   -4.9664    0.0000 C   0  0  0  0  0
    6.5519    4.3815    0.0000 C   0  0  0  0  0
    4.8479   -2.8973    0.0000 C   0  0  0  0  0
    8.2839    4.3815    0.0000 C   0  0  0  0  0
    7.4179    5.8815    0.0000 C   0  0  0  0  0
    9.1500    4.8815    0.0000 C   0  0  0  0  0
    8.2839    6.3815    0.0000 C   0  0  0  0  0
    9.1500    5.8815    0.0000 C   0  0  0  0  0
    3.0878   -2.6185    0.0000 C   0  0  0  0  0
    2.5878   -4.1573    0.0000 C   0  0  0  0  0
    5.6859    1.8815    0.0000 C   0  0  0  0  0
    6.5519    3.3815    0.0000 C   0  0  0  0  0
    5.6859    2.8815    0.0000 C   0  0  0  0  0
    6.5519    1.3815    0.0000 C   0  0  0  0  0
    7.4179    2.8815    0.0000 C   0  0  0  0  0
    7.4179    1.8815    0.0000 C   0  0  0  0  0
    2.0423   -6.3815    0.0000 H   0  0  0  0  0
    2.5508   -1.3085    0.0000 H   0  0  0  0  0
    5.4304    0.4892    0.0000 H   0  0  0  0  0
    5.0319   -0.2011    0.0000 H   0  0  0  0  0
    4.5644   -1.0108    0.0000 H   0  0  0  0  0
    4.1659   -1.7011    0.0000 H   0  0  0  0  0
    3.3432   -0.2262    0.0000 H   0  0  0  0  0
    3.7418    0.4641    0.0000 H   0  0  0  0  0
    1.4860   -5.3131    0.0000 H   0  0  0  0  0
    1.5693   -4.5204    0.0000 H   0  0  0  0  0
    5.9413    4.2738    0.0000 H   0  0  0  0  0
    6.3398    4.9641    0.0000 H   0  0  0  0  0
    5.0394   -3.4869    0.0000 H   0  0  0  0  0
    4.6563   -2.3076    0.0000 H   0  0  0  0  0
    5.4375   -2.7057    0.0000 H   0  0  0  0  0
    7.2059    6.4641    0.0000 H   0  0  0  0  0
    6.8073    5.7738    0.0000 H   0  0  0  0  0
    7.8854    3.9065    0.0000 H   0  0  0  0  0
    8.6825    3.9065    0.0000 H   0  0  0  0  0
    9.7605    4.9892    0.0000 H   0  0  0  0  0
    9.3620    4.2989    0.0000 H   0  0  0  0  0
    7.8854    6.8564    0.0000 H   0  0  0  0  0
    8.6825    6.8564    0.0000 H   0  0  0  0  0
    9.3620    6.4641    0.0000 H   0  0  0  0  0
    9.7605    5.7738    0.0000 H   0  0  0  0  0
    5.1489    3.1915    0.0000 H   0  0  0  0  0
    6.5519    0.7615    0.0000 H   0  0  0  0  0
    7.9548    3.1915    0.0000 H   0  0  0  0  0
    7.9548    1.5715    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 21  1  0  0  0
  2 11  1  0  0  0
  2 27  1  0  0  0
  3  9  1  0  0  0
  3 19  1  0  0  0
  3 28  1  0  0  0
  4 12  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  5 13  1  0  0  0
  5 19  1  0  0  0
  6 20  2  0  0  0
  7 19  2  0  0  0
  7 20  1  0  0  0
  8 10  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 20  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 22  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 16  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 17  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 18  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 21 23  1  0  0  0
 21 24  2  0  0  0
 22 23  2  0  0  0
 22 25  1  0  0  0
 23 52  1  0  0  0
 24 26  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
M  END
>  <ID>
417

>  <ID_CPDBAS_original>
785

>  <Chemical name>
Loxtidine

>  <CAS_RN>
76956-02-0

>  <TD50_Rat>
479

$$$$
15415
 OpenBabel09110715422D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.6340    0.0000 S   0  0  0  0  0
    3.7321    1.1340    0.0000 P   0  0  0  0  0
    3.2321    2.0000    0.0000 O   0  0  0  0  0
    2.8660    0.6340    0.0000 O   0  0  0  0  0
    7.1962    1.1340    0.0000 O   0  0  0  0  0
    6.3301   -1.3660    0.0000 O   0  0  0  0  0
    4.2321    0.2679    0.0000 O   0  0  0  0  0
    6.3301    2.6340    0.0000 O   0  0  0  0  0
    7.1962    0.1340    0.0000 O   0  0  0  0  0
    5.4641    1.1340    0.0000 C   0  0  0  0  0
    8.0622    1.6340    0.0000 C   0  0  0  0  0
    7.1962   -1.8660    0.0000 C   0  0  0  0  0
    5.4641    0.1340    0.0000 C   0  0  0  0  0
    2.0000    1.1340    0.0000 C   0  0  0  0  0
    3.7321    2.8660    0.0000 C   0  0  0  0  0
    8.9282    1.1340    0.0000 C   0  0  0  0  0
    7.1962   -2.8660    0.0000 C   0  0  0  0  0
    6.3301    1.6340    0.0000 C   0  0  0  0  0
    6.3301   -0.3660    0.0000 C   0  0  0  0  0
    4.9272    0.8240    0.0000 H   0  0  0  0  0
    8.4607    2.1089    0.0000 H   0  0  0  0  0
    7.6636    2.1089    0.0000 H   0  0  0  0  0
    7.4082   -1.2834    0.0000 H   0  0  0  0  0
    7.8067   -1.9737    0.0000 H   0  0  0  0  0
    4.8535    0.2416    0.0000 H   0  0  0  0  0
    5.2520   -0.4486    0.0000 H   0  0  0  0  0
    3.1951    3.1760    0.0000 H   0  0  0  0  0
    4.0421    3.4030    0.0000 H   0  0  0  0  0
    4.2690    2.5560    0.0000 H   0  0  0  0  0
    1.6900    0.5970    0.0000 H   0  0  0  0  0
    1.4631    1.4440    0.0000 H   0  0  0  0  0
    2.3100    1.6709    0.0000 H   0  0  0  0  0
    8.6182    0.5970    0.0000 H   0  0  0  0  0
    9.4651    0.8240    0.0000 H   0  0  0  0  0
    9.2382    1.6709    0.0000 H   0  0  0  0  0
    6.5762   -2.8660    0.0000 H   0  0  0  0  0
    7.1962   -3.4860    0.0000 H   0  0  0  0  0
    7.8162   -2.8660    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  7  2  0  0  0
  3 15  1  0  0  0
  4 14  1  0  0  0
  5 11  1  0  0  0
  5 18  1  0  0  0
  6 12  1  0  0  0
  6 19  1  0  0  0
  8 18  2  0  0  0
  9 19  2  0  0  0
 10 13  1  0  0  0
 10 18  1  0  0  0
 10 20  1  0  0  0
 11 16  1  0  0  0
 11 21  1  0  0  0
 11 22  1  0  0  0
 12 17  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
 13 19  1  0  0  0
 13 25  1  0  0  0
 13 26  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 27  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
M  END
>  <ID>
418

>  <ID_CPDBAS_original>
790

>  <Chemical name>
Malaoxon

>  <CAS_RN>
1634-78-2

>  <TD50_Rat>
NP

$$$$
4004
 OpenBabel09110715422D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.6340    0.0000 S   0  0  0  0  0
    4.2321    0.2679    0.0000 S   0  0  0  0  0
    3.7321    1.1340    0.0000 P   0  0  0  0  0
    3.2321    2.0000    0.0000 O   0  0  0  0  0
    2.8660    0.6340    0.0000 O   0  0  0  0  0
    7.1962    1.1340    0.0000 O   0  0  0  0  0
    6.3301   -1.3660    0.0000 O   0  0  0  0  0
    6.3301    2.6340    0.0000 O   0  0  0  0  0
    7.1962    0.1340    0.0000 O   0  0  0  0  0
    5.4641    1.1340    0.0000 C   0  0  0  0  0
    8.0622    1.6340    0.0000 C   0  0  0  0  0
    7.1962   -1.8660    0.0000 C   0  0  0  0  0
    5.4641    0.1340    0.0000 C   0  0  0  0  0
    3.7321    2.8660    0.0000 C   0  0  0  0  0
    2.0000    1.1340    0.0000 C   0  0  0  0  0
    8.9282    1.1340    0.0000 C   0  0  0  0  0
    7.1962   -2.8660    0.0000 C   0  0  0  0  0
    6.3301    1.6340    0.0000 C   0  0  0  0  0
    6.3301   -0.3660    0.0000 C   0  0  0  0  0
    4.9272    0.8240    0.0000 H   0  0  0  0  0
    8.4607    2.1089    0.0000 H   0  0  0  0  0
    7.6636    2.1089    0.0000 H   0  0  0  0  0
    7.8067   -1.9737    0.0000 H   0  0  0  0  0
    7.4082   -1.2834    0.0000 H   0  0  0  0  0
    4.8535    0.2416    0.0000 H   0  0  0  0  0
    5.2520   -0.4486    0.0000 H   0  0  0  0  0
    3.1951    3.1760    0.0000 H   0  0  0  0  0
    4.0421    3.4030    0.0000 H   0  0  0  0  0
    4.2690    2.5560    0.0000 H   0  0  0  0  0
    1.6900    0.5970    0.0000 H   0  0  0  0  0
    1.4631    1.4440    0.0000 H   0  0  0  0  0
    2.3100    1.6709    0.0000 H   0  0  0  0  0
    9.2382    1.6709    0.0000 H   0  0  0  0  0
    9.4651    0.8240    0.0000 H   0  0  0  0  0
    8.6182    0.5970    0.0000 H   0  0  0  0  0
    7.8162   -2.8660    0.0000 H   0  0  0  0  0
    7.1962   -3.4860    0.0000 H   0  0  0  0  0
    6.5762   -2.8660    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  4 14  1  0  0  0
  5 15  1  0  0  0
  6 11  1  0  0  0
  6 18  1  0  0  0
  7 12  1  0  0  0
  7 19  1  0  0  0
  8 18  2  0  0  0
  9 19  2  0  0  0
 10 13  1  0  0  0
 10 18  1  0  0  0
 10 20  1  0  0  0
 11 16  1  0  0  0
 11 21  1  0  0  0
 11 22  1  0  0  0
 12 17  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
 13 19  1  0  0  0
 13 25  1  0  0  0
 13 26  1  0  0  0
 14 27  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
 15 32  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
M  END
>  <ID>
419

>  <ID_CPDBAS_original>
791

>  <Chemical name>
Malathion

>  <CAS_RN>
121-75-5

>  <TD50_Rat>
NP

$$$$
21954
 OpenBabel09110715422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.3100    0.0000 O   0  0  0  0  0
    5.4641   -0.6900    0.0000 O   0  0  0  0  0
    2.8660   -0.1900    0.0000 N   0  0  0  0  0
    3.7321   -0.6900    0.0000 N   0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  0  0  0
    3.7321    1.3100    0.0000 C   0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0
    2.3291   -0.5000    0.0000 H   0  0  0  0  0
    3.7321   -1.3100    0.0000 H   0  0  0  0  0
    3.7321    1.9300    0.0000 H   0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2  6  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4 10  1  0  0  0
  5  7  1  0  0  0
  6  8  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8 12  1  0  0  0
M  END
>  <ID>
420

>  <ID_CPDBAS_original>
792

>  <Chemical name>
Maleic hydrazide

>  <CAS_RN>
123-33-1

>  <TD50_Rat>
NP

$$$$
6251
 OpenBabel09110715422D

 26 25  0  0  0  0  0  0  0  0999 V2000
    5.1350   -1.2500    0.0000 O   0  0  0  0  0
    6.0010    1.2500    0.0000 O   0  0  0  0  0
    4.2690    1.2500    0.0000 O   0  0  0  0  0
    6.8671   -1.2500    0.0000 O   0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0
    8.5991   -0.2500    0.0000 O   0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0
    6.5380    1.5600    0.0000 H   0  0  0  0  0
    4.5981   -1.5600    0.0000 H   0  0  0  0  0
    7.4040   -1.5600    0.0000 H   0  0  0  0  0
    3.7321    1.5600    0.0000 H   0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0
    9.1360    0.0600    0.0000 H   0  0  0  0  0
    6.5380    0.5600    0.0000 H   0  0  0  0  0
    5.6719   -0.5600    0.0000 H   0  0  0  0  0
    4.8059    0.5600    0.0000 H   0  0  0  0  0
    6.3301   -0.5600    0.0000 H   0  0  0  0  0
    7.3346    0.7249    0.0000 H   0  0  0  0  0
    3.0044   -0.7249    0.0000 H   0  0  0  0  0
    3.8015   -0.7249    0.0000 H   0  0  0  0  0
    8.1316    0.7249    0.0000 H   0  0  0  0  0
  7  1  1  6  0  0
  1 14  1  0  0  0
  8  2  1  6  0  0
  2 13  1  0  0  0
 10  3  1  1  0  0
  3 16  1  0  0  0
  9  4  1  1  0  0
  4 15  1  0  0  0
  5 12  1  0  0  0
  5 17  1  0  0  0
  6 11  1  0  0  0
  6 18  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 11  1  0  0  0
  9 22  1  0  0  0
 10 12  1  0  0  0
 10 21  1  0  0  0
 11 23  1  0  0  0
 11 26  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
M  END
>  <ID>
421

>  <ID_CPDBAS_original>
797

>  <Chemical name>
D-Mannitol

>  <CAS_RN>
69-65-8

>  <TD50_Rat>
NP

$$$$
3033867
 OpenBabel09110715422D

 40 39  0  0  0  0  0  0  0  0999 V2000
   13.2583    0.2500    0.0000 Cl  0  0  0  0  0
    2.0000   -0.2500    0.0000 Cl  0  0  0  0  0
    7.1962   -1.2500    0.0000 O   0  0  0  0  0
    8.0622    1.2500    0.0000 O   0  0  0  0  0
    8.9282   -1.2500    0.0000 O   0  0  0  0  0
    6.3301    1.2500    0.0000 O   0  0  0  0  0
   10.6603   -0.2500    0.0000 N   0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
   12.3923   -0.2500    0.0000 C   0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0
   11.5263    0.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    8.5991    1.5600    0.0000 H   0  0  0  0  0
    6.6592   -1.5600    0.0000 H   0  0  0  0  0
    5.7932    1.5600    0.0000 H   0  0  0  0  0
    9.4651   -1.5600    0.0000 H   0  0  0  0  0
    4.5981    0.8700    0.0000 H   0  0  0  0  0
   10.6603   -0.8700    0.0000 H   0  0  0  0  0
    7.5252    0.5600    0.0000 H   0  0  0  0  0
    6.6592   -0.5600    0.0000 H   0  0  0  0  0
    9.4651   -0.5600    0.0000 H   0  0  0  0  0
    6.8671    0.5600    0.0000 H   0  0  0  0  0
    3.2646    0.7249    0.0000 H   0  0  0  0  0
    2.4675    0.7249    0.0000 H   0  0  0  0  0
   11.9938   -0.7249    0.0000 H   0  0  0  0  0
   12.7908   -0.7249    0.0000 H   0  0  0  0  0
    5.0656   -0.7249    0.0000 H   0  0  0  0  0
    5.8626   -0.7249    0.0000 H   0  0  0  0  0
    9.3957    0.7249    0.0000 H   0  0  0  0  0
   10.1928    0.7249    0.0000 H   0  0  0  0  0
    3.3335   -0.7249    0.0000 H   0  0  0  0  0
    4.1306   -0.7249    0.0000 H   0  0  0  0  0
   11.9248    0.7249    0.0000 H   0  0  0  0  0
   11.1278    0.7249    0.0000 H   0  0  0  0  0
  1 14  1  0  0  0
  2 13  1  0  0  0
  9  3  1  6  0  0
  3 20  1  0  0  0
 10  4  1  6  0  0
  4 19  1  0  0  0
 12  5  1  1  0  0
  5 22  1  0  0  0
 11  6  1  1  0  0
  6 21  1  0  0  0
  7 15  1  0  0  0
  7 17  1  0  0  0
  7 24  1  0  0  0
  8 16  1  0  0  0
  8 18  1  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 26  1  0  0  0
 10 12  1  0  0  0
 10 25  1  0  0  0
 11 16  1  0  0  0
 11 28  1  0  0  0
 12 15  1  0  0  0
 12 27  1  0  0  0
 13 18  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 17  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
M  END
>  <ID>
422

>  <ID_CPDBAS_original>
798

>  <Chemical name>
Mannitol nitrogen mustard

>  <CAS_RN>
576-68-1

>  <TD50_Rat>
NP

$$$$
62275
 OpenBabel09110715422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.3100   -0.9070    0.0000 N   0  0  0  0  0
    3.8936   -1.7117    0.0000 N   0  0  0  0  0
    3.8936   -0.1023    0.0000 N   0  0  0  0  0
    5.6898    1.1345    0.0000 N   0  0  0  0  0
    7.4819    0.0998    0.0000 N   0  0  0  0  0
    3.5829   -2.6623    0.0000 C   0  0  0  0  0
    6.5840    2.6623    0.0000 C   0  0  0  0  0
    3.3100   -0.9070    0.0000 C   0  0  0  0  0
    6.5878    1.6623    0.0000 C   0  0  0  0  0
    4.8398   -1.4070    0.0000 C   0  0  0  0  0
    4.8398   -0.4070    0.0000 C   0  0  0  0  0
    5.7059    0.0930    0.0000 C   0  0  0  0  0
    6.5719   -0.4070    0.0000 C   0  0  0  0  0
    7.4899    1.1414    0.0000 C   0  0  0  0  0
    5.7059   -1.9070    0.0000 C   0  0  0  0  0
    6.5719   -1.4070    0.0000 C   0  0  0  0  0
    2.0000   -1.4439    0.0000 H   0  0  0  0  0
    2.0000   -0.3701    0.0000 H   0  0  0  0  0
    2.9936   -2.4696    0.0000 H   0  0  0  0  0
    3.3903   -3.2516    0.0000 H   0  0  0  0  0
    4.1723   -2.8549    0.0000 H   0  0  0  0  0
    5.9640    2.6599    0.0000 H   0  0  0  0  0
    6.5816    3.2822    0.0000 H   0  0  0  0  0
    7.2040    2.6646    0.0000 H   0  0  0  0  0
    8.0280    1.4494    0.0000 H   0  0  0  0  0
    5.7059   -2.5270    0.0000 H   0  0  0  0  0
    7.1088   -1.7170    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  6  1  0  0  0
  2  8  1  0  0  0
  2 10  1  0  0  0
  3  8  2  0  0  0
  3 11  1  0  0  0
  4  9  1  0  0  0
  4 12  2  0  0  0
  5 13  2  0  0  0
  5 14  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7  9  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  9 14  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 16  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 15 26  1  0  0  0
 16 27  1  0  0  0
M  END
>  <ID>
423

>  <ID_CPDBAS_original>
801

>  <Chemical name>
MeIQx

>  <CAS_RN>
77500-04-0

>  <TD50_Rat>
1.66

$$$$
7955
 OpenBabel09110715422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    6.0010   -1.3450    0.0000 N   0  0  0  0  0
    2.5369   -1.3450    0.0000 N   0  0  0  0  0
    4.2690    1.6550    0.0000 N   0  0  0  0  0
    4.2690   -1.3450    0.0000 N   0  0  0  0  0
    5.1350    0.1550    0.0000 N   0  0  0  0  0
    3.4030    0.1550    0.0000 N   0  0  0  0  0
    5.1350   -0.8450    0.0000 C   0  0  0  0  0
    3.4030   -0.8450    0.0000 C   0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  0  0  0
    6.5380   -1.0350    0.0000 H   0  0  0  0  0
    6.0010   -1.9650    0.0000 H   0  0  0  0  0
    2.0000   -1.0350    0.0000 H   0  0  0  0  0
    2.5369   -1.9650    0.0000 H   0  0  0  0  0
    4.8059    1.9650    0.0000 H   0  0  0  0  0
    3.7321    1.9650    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 10  1  0  0  0
  1 11  1  0  0  0
  2  8  1  0  0  0
  2 12  1  0  0  0
  2 13  1  0  0  0
  3  9  1  0  0  0
  3 14  1  0  0  0
  3 15  1  0  0  0
  4  7  2  0  0  0
  4  8  1  0  0  0
  5  7  1  0  0  0
  5  9  2  0  0  0
  6  8  2  0  0  0
  6  9  1  0  0  0
M  END
>  <ID>
424

>  <ID_CPDBAS_original>
802

>  <Chemical name>
Melamine

>  <CAS_RN>
108-78-1

>  <TD50_Rat>
735

$$$$
5281106
 OpenBabel09110715422D

 36 38  0  0  0  0  0  0  0  0999 V2000
    8.0413   -1.2220    0.0000 S   0  0  0  0  0
    3.6637    0.3713    0.0000 S   0  0  0  0  0
    6.3092    1.7780    0.0000 O   0  0  0  0  0
    8.5413   -2.0880    0.0000 O   0  0  0  0  0
    7.5413   -2.0880    0.0000 O   0  0  0  0  0
    8.0413    1.7780    0.0000 O   0  0  0  0  0
    5.4432    0.2780    0.0000 N   0  0  0  0  0
    7.1753   -0.7220    0.0000 N   0  0  0  0  0
    4.4727    1.7725    0.0000 N   0  0  0  0  0
    6.3092   -1.2220    0.0000 C   0  0  0  0  0
    2.0000    1.0099    0.0000 C   0  0  0  0  0
    6.3092    0.7780    0.0000 C   0  0  0  0  0
    7.1753    0.2780    0.0000 C   0  0  0  0  0
    8.0413    0.7780    0.0000 C   0  0  0  0  0
    4.5772    0.7780    0.0000 C   0  0  0  0  0
    2.9945    1.1144    0.0000 C   0  0  0  0  0
    8.9073   -0.7220    0.0000 C   0  0  0  0  0
    8.9073    0.2780    0.0000 C   0  0  0  0  0
    3.4945    1.9804    0.0000 C   0  0  0  0  0
    9.8013   -1.2566    0.0000 C   0  0  0  0  0
    9.8013    0.8127    0.0000 C   0  0  0  0  0
   10.7073   -0.7428    0.0000 C   0  0  0  0  0
   10.7073    0.2988    0.0000 C   0  0  0  0  0
    5.7723    2.0880    0.0000 H   0  0  0  0  0
    5.4432   -0.3420    0.0000 H   0  0  0  0  0
    5.9992   -0.6851    0.0000 H   0  0  0  0  0
    5.7723   -1.5320    0.0000 H   0  0  0  0  0
    6.6192   -1.7589    0.0000 H   0  0  0  0  0
    1.3834    0.9451    0.0000 H   0  0  0  0  0
    2.0648    0.3933    0.0000 H   0  0  0  0  0
    1.9352    1.6265    0.0000 H   0  0  0  0  0
    3.2423    2.5468    0.0000 H   0  0  0  0  0
    9.7941   -1.8766    0.0000 H   0  0  0  0  0
    9.7941    1.4326    0.0000 H   0  0  0  0  0
   11.2431   -1.0549    0.0000 H   0  0  0  0  0
   11.2431    0.6109    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  1  5  2  0  0  0
  1  8  1  0  0  0
  1 17  1  0  0  0
  2 15  1  0  0  0
  2 16  1  0  0  0
  3 12  1  0  0  0
  3 24  1  0  0  0
  6 14  2  0  0  0
  7 12  1  0  0  0
  7 15  1  0  0  0
  7 25  1  0  0  0
  8 10  1  0  0  0
  8 13  1  0  0  0
  9 15  2  0  0  0
  9 19  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 16  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 18  1  0  0  0
 16 19  2  0  0  0
 17 18  1  0  0  0
 17 20  2  0  0  0
 18 21  2  0  0  0
 19 32  1  0  0  0
 20 22  1  0  0  0
 20 33  1  0  0  0
 21 23  1  0  0  0
 21 34  1  0  0  0
 22 23  2  0  0  0
 22 35  1  0  0  0
 23 36  1  0  0  0
M  END
>  <ID>
425

>  <ID_CPDBAS_original>
803

>  <Chemical name>
Meloxicam

>  <CAS_RN>
71125-38-7

>  <TD50_Rat>
NP

$$$$
4053
 OpenBabel09110715422D

 37 37  0  0  0  0  0  0  0  0999 V2000
    2.5369    4.3100    0.0000 Cl  0  0  0  0  0
    6.0010    4.3100    0.0000 Cl  0  0  0  0  0
    2.5369   -3.6900    0.0000 O   0  0  0  0  0
    4.2690   -3.6900    0.0000 O   0  0  0  0  0
    4.2690    2.3100    0.0000 N   0  0  0  0  0
    2.5369   -1.6900    0.0000 N   0  0  0  0  0
    3.4030   -2.1900    0.0000 C   0  0  0  0  0
    5.1350    3.8100    0.0000 C   0  0  0  0  0
    3.4030    3.8100    0.0000 C   0  0  0  0  0
    5.1350    2.8100    0.0000 C   0  0  0  0  0
    3.4030    2.8100    0.0000 C   0  0  0  0  0
    4.2690   -1.6900    0.0000 C   0  0  0  0  0
    3.4030   -3.1900    0.0000 C   0  0  0  0  0
    4.2690    1.3100    0.0000 C   0  0  0  0  0
    4.2690   -0.6900    0.0000 C   0  0  0  0  0
    3.4030    0.8100    0.0000 C   0  0  0  0  0
    5.1350    0.8100    0.0000 C   0  0  0  0  0
    3.4030   -0.1900    0.0000 C   0  0  0  0  0
    5.1350   -0.1900    0.0000 C   0  0  0  0  0
    2.5369   -4.3100    0.0000 H   0  0  0  0  0
    2.0000   -2.0000    0.0000 H   0  0  0  0  0
    2.5369   -1.0700    0.0000 H   0  0  0  0  0
    3.4030   -1.5700    0.0000 H   0  0  0  0  0
    4.9230    4.3926    0.0000 H   0  0  0  0  0
    4.5244    3.7023    0.0000 H   0  0  0  0  0
    4.0135    3.7023    0.0000 H   0  0  0  0  0
    3.6150    4.3926    0.0000 H   0  0  0  0  0
    5.3471    2.2274    0.0000 H   0  0  0  0  0
    5.7456    2.9177    0.0000 H   0  0  0  0  0
    2.7924    2.9177    0.0000 H   0  0  0  0  0
    3.1909    2.2274    0.0000 H   0  0  0  0  0
    4.4810   -2.2726    0.0000 H   0  0  0  0  0
    4.8796   -1.5823    0.0000 H   0  0  0  0  0
    5.6719    1.1200    0.0000 H   0  0  0  0  0
    2.8660    1.1200    0.0000 H   0  0  0  0  0
    5.6719   -0.5000    0.0000 H   0  0  0  0  0
    2.8660   -0.5000    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  2  8  1  0  0  0
  3 13  1  0  0  0
  3 20  1  0  0  0
  4 13  2  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7 12  1  0  0  0
  7 13  1  0  0  0
  7 23  1  0  0  0
  8 10  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 11  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 15  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 14 16  2  0  0  0
 14 17  1  0  0  0
 15 18  2  0  0  0
 15 19  1  0  0  0
 16 18  1  0  0  0
 16 35  1  0  0  0
 17 19  2  0  0  0
 17 34  1  0  0  0
 18 37  1  0  0  0
 19 36  1  0  0  0
M  END
>  <ID>
426

>  <ID_CPDBAS_original>
804

>  <Chemical name>
Melphalan

>  <CAS_RN>
148-82-3

>  <TD50_Rat>
0.0938

$$$$
16666
 OpenBabel09110715422D

 31 31  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0
    5.1350    2.2500    0.0000 C   0  0  0  0  0
    3.4030    2.2500    0.0000 C   0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0
    4.2690    2.3700    0.0000 H   0  0  0  0  0
    5.4450    1.7131    0.0000 H   0  0  0  0  0
    5.6719    2.5600    0.0000 H   0  0  0  0  0
    4.8250    2.7869    0.0000 H   0  0  0  0  0
    3.7130    2.7869    0.0000 H   0  0  0  0  0
    2.8660    2.5600    0.0000 H   0  0  0  0  0
    3.0930    1.7131    0.0000 H   0  0  0  0  0
    3.6490   -2.2500    0.0000 H   0  0  0  0  0
    4.2690   -2.8700    0.0000 H   0  0  0  0  0
    4.8890   -2.2500    0.0000 H   0  0  0  0  0
    3.4030    0.8700    0.0000 H   0  0  0  0  0
    4.8059    1.0600    0.0000 H   0  0  0  0  0
    4.8059   -1.5600    0.0000 H   0  0  0  0  0
    3.1909   -1.3326    0.0000 H   0  0  0  0  0
    2.7924   -0.6423    0.0000 H   0  0  0  0  0
    5.3471    0.8326    0.0000 H   0  0  0  0  0
    5.7456    0.1423    0.0000 H   0  0  0  0  0
    5.7456   -0.6423    0.0000 H   0  0  0  0  0
    5.3471   -1.3326    0.0000 H   0  0  0  0  0
  6  1  1  1  0  0
  1 12  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  7  2  1  6  0  0
  2 13  1  0  0  0
  3 14  1  0  0  0
  3 15  1  0  0  0
  3 16  1  0  0  0
  4 17  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  8  5  1  1  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 23  1  0  0  0
  7 10  1  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 25  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
M  END
>  <ID>
427

>  <ID_CPDBAS_original>
805

>  <Chemical name>
dl-Menthol

>  <CAS_RN>
89-78-1

>  <TD50_Rat>
NP

$$$$
6222
 OpenBabel09110715422D

 64 66  0  0  0  0  0  0  0  0999 V2000
    5.4641   -1.7500    0.0000 O   0  0  0  0  0
   10.2229    3.6181    0.0000 O   0  0  0  0  0
    4.4641    2.2500    0.0000 O   0  0  0  0  0
    3.7321   -3.7500    0.0000 N   0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0
    3.7321   -4.7500    0.0000 C   0  0  0  0  0
    6.4641    2.2500    0.0000 C   0  0  0  0  0
   10.9889    2.9753    0.0000 C   0  0  0  0  0
    2.8660   -5.2500    0.0000 C   0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0
    9.2832    3.2761    0.0000 C   0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0
    7.4038    2.5920    0.0000 C   0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0
    9.1095    2.2913    0.0000 C   0  0  0  0  0
    8.5171    3.9188    0.0000 C   0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0
    8.1698    1.9492    0.0000 C   0  0  0  0  0
    7.5774    3.5768    0.0000 C   0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0
    6.3301    4.7500    0.0000 C   0  0  0  0  0
    4.5981    4.7500    0.0000 C   0  0  0  0  0
    5.4641    5.2500    0.0000 C   0  0  0  0  0
    4.1541    1.7131    0.0000 H   0  0  0  0  0
    3.9875   -2.3577    0.0000 H   0  0  0  0  0
    4.3860   -1.6674    0.0000 H   0  0  0  0  0
    5.2087   -3.1423    0.0000 H   0  0  0  0  0
    4.8101   -3.8326    0.0000 H   0  0  0  0  0
    2.4675   -2.7751    0.0000 H   0  0  0  0  0
    3.2646   -2.7751    0.0000 H   0  0  0  0  0
    4.3426   -4.6423    0.0000 H   0  0  0  0  0
    3.9441   -5.3326    0.0000 H   0  0  0  0  0
    6.3564    2.8606    0.0000 H   0  0  0  0  0
    6.2185    1.6807    0.0000 H   0  0  0  0  0
   10.5904    2.5003    0.0000 H   0  0  0  0  0
   11.4639    2.5768    0.0000 H   0  0  0  0  0
   11.3874    3.4502    0.0000 H   0  0  0  0  0
    2.5560   -4.7131    0.0000 H   0  0  0  0  0
    2.3291   -5.5600    0.0000 H   0  0  0  0  0
    3.1760   -5.7869    0.0000 H   0  0  0  0  0
    1.6900   -3.2131    0.0000 H   0  0  0  0  0
    1.4631   -4.0600    0.0000 H   0  0  0  0  0
    2.3100   -4.2869    0.0000 H   0  0  0  0  0
    4.0611   -0.5600    0.0000 H   0  0  0  0  0
    6.8671   -0.5600    0.0000 H   0  0  0  0  0
    9.5845    1.8927    0.0000 H   0  0  0  0  0
    8.6248    4.5294    0.0000 H   0  0  0  0  0
    4.0611    1.0600    0.0000 H   0  0  0  0  0
    6.8671    1.0600    0.0000 H   0  0  0  0  0
    8.0622    1.3387    0.0000 H   0  0  0  0  0
    7.1025    3.9754    0.0000 H   0  0  0  0  0
    4.0611    3.4400    0.0000 H   0  0  0  0  0
    6.8671    3.4400    0.0000 H   0  0  0  0  0
    4.0611    5.0600    0.0000 H   0  0  0  0  0
    6.8671    5.0600    0.0000 H   0  0  0  0  0
    5.4641    5.8700    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 14  1  0  0  0
  2 11  1  0  0  0
  2 15  1  0  0  0
  3  5  1  0  0  0
  3 32  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5 10  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8 13  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 12  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 18  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 19  1  0  0  0
 14 20  2  0  0  0
 15 21  1  0  0  0
 15 22  2  0  0  0
 16 23  1  0  0  0
 16 24  2  0  0  0
 17 27  2  0  0  0
 17 28  1  0  0  0
 18 25  1  0  0  0
 18 26  2  0  0  0
 19 23  2  0  0  0
 19 52  1  0  0  0
 20 24  1  0  0  0
 20 53  1  0  0  0
 21 25  2  0  0  0
 21 54  1  0  0  0
 22 26  1  0  0  0
 22 55  1  0  0  0
 23 56  1  0  0  0
 24 57  1  0  0  0
 25 58  1  0  0  0
 26 59  1  0  0  0
 27 30  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 31  1  0  0  0
 29 63  1  0  0  0
 30 31  2  0  0  0
 30 62  1  0  0  0
 31 64  1  0  0  0
M  END
>  <ID>
428

>  <ID_CPDBAS_original>
806

>  <Chemical name>
MER-25

>  <CAS_RN>
67-98-1

>  <TD50_Rat>
NP

$$$$
697993
 OpenBabel09110715422D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.6783   -1.0018    0.0000 S   0  0  0  0  0
    6.2619   -0.1970    0.0000 S   0  0  0  0  0
    4.6783    0.6077    0.0000 N   0  0  0  0  0
    5.2619   -0.1970    0.0000 C   0  0  0  0  0
    3.7321   -0.6970    0.0000 C   0  0  0  0  0
    3.7321    0.3030    0.0000 C   0  0  0  0  0
    2.8660   -1.1970    0.0000 C   0  0  0  0  0
    2.8660    0.8030    0.0000 C   0  0  0  0  0
    2.0000   -0.6970    0.0000 C   0  0  0  0  0
    2.0000    0.3030    0.0000 C   0  0  0  0  0
    4.8709    1.1970    0.0000 H   0  0  0  0  0
    2.8660   -1.8170    0.0000 H   0  0  0  0  0
    2.8660    1.4230    0.0000 H   0  0  0  0  0
    1.4631   -1.0070    0.0000 H   0  0  0  0  0
    1.4631    0.6130    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 11  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  6  8  2  0  0  0
  7  9  1  0  0  0
  7 12  1  0  0  0
  8 10  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 15  1  0  0  0
M  END
>  <ID>
429

>  <ID_CPDBAS_original>
807

>  <Chemical name>
2-Mercaptobenzothiazole

>  <CAS_RN>
149-30-4

>  <TD50_Rat>
344

$$$$
667490
 OpenBabel09110715422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.8100    0.0000 S   0  0  0  0  0
    2.8660   -1.1900    0.0000 N   0  0  0  0  0
    4.6783    0.6147    0.0000 N   0  0  0  0  0
    2.0000    0.3100    0.0000 N   0  0  0  0  0
    4.6783   -0.9947    0.0000 N   0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0
    3.7321   -0.6900    0.0000 C   0  0  0  0  0
    3.7321    0.3100    0.0000 C   0  0  0  0  0
    2.0000   -0.6900    0.0000 C   0  0  0  0  0
    5.2619   -0.1900    0.0000 C   0  0  0  0  0
    2.8660   -1.8100    0.0000 H   0  0  0  0  0
    4.8709    1.2041    0.0000 H   0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0
    5.8819   -0.1900    0.0000 H   0  0  0  0  0
  1  6  2  0  0  0
  2  7  1  0  0  0
  2  9  1  0  0  0
  2 11  1  0  0  0
  3  8  1  0  0  0
  3 10  1  0  0  0
  3 12  1  0  0  0
  4  6  1  0  0  0
  4  9  2  0  0  0
  5  7  1  0  0  0
  5 10  2  0  0  0
  6  8  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
 10 14  1  0  0  0
M  END
>  <ID>
430

>  <ID_CPDBAS_original>
810

>  <Chemical name>
6-Mercaptopurine

>  <CAS_RN>
50-44-2

>  <TD50_Rat>
NP

$$$$
60976
 OpenBabel09110715422D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.3660   -0.0000    0.0000 P   0  0  0  0  0
    2.3660    0.0000    0.0000 O   0  0  0  0  0
    4.3660    0.0000    0.0000 N   0  0  0  0  0
    3.3660    1.0000    0.0000 N   0  0  0  0  0
    3.3660   -1.0000    0.0000 N   0  0  0  0  0
    5.7321   -1.3660    0.0000 C   0  0  0  0  0
    4.7321    2.3660    0.0000 C   0  0  0  0  0
    2.0000   -2.3660    0.0000 C   0  0  0  0  0
    5.2321   -0.5000    0.0000 C   0  0  0  0  0
    3.8660    1.8660    0.0000 C   0  0  0  0  0
    2.8660   -1.8660    0.0000 C   0  0  0  0  0
    3.8660   -1.8660    0.0000 C   0  0  0  0  0
    2.8660    1.8660    0.0000 C   0  0  0  0  0
    5.2321    0.5000    0.0000 C   0  0  0  0  0
    6.2690   -1.0560    0.0000 H   0  0  0  0  0
    6.0421   -1.9030    0.0000 H   0  0  0  0  0
    5.1951   -1.6760    0.0000 H   0  0  0  0  0
    4.4221    2.9030    0.0000 H   0  0  0  0  0
    5.2690    2.6760    0.0000 H   0  0  0  0  0
    5.0421    1.8291    0.0000 H   0  0  0  0  0
    2.3100   -2.9030    0.0000 H   0  0  0  0  0
    1.4631   -2.6760    0.0000 H   0  0  0  0  0
    1.6900   -1.8291    0.0000 H   0  0  0  0  0
    2.4276   -1.4276    0.0000 H   0  0  0  0  0
    4.3044    1.4276    0.0000 H   0  0  0  0  0
    4.7936   -0.9384    0.0000 H   0  0  0  0  0
    3.9737   -2.4766    0.0000 H   0  0  0  0  0
    4.4486   -1.6540    0.0000 H   0  0  0  0  0
    2.7584    2.4766    0.0000 H   0  0  0  0  0
    2.2834    1.6540    0.0000 H   0  0  0  0  0
    5.8426    0.6077    0.0000 H   0  0  0  0  0
    5.0200    1.0826    0.0000 H   0  0  0  0  0
  1  2  2  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  3  9  1  0  0  0
  3 14  1  0  0  0
  4 10  1  0  0  0
  4 13  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6  9  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7 10  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8 11  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 14  1  0  0  0
  9 26  1  0  0  0
 10 13  1  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
M  END
>  <ID>
431

>  <ID_CPDBAS_original>
815

>  <Chemical name>
Metepa

>  <CAS_RN>
57-39-6

>  <TD50_Rat>
4.46

$$$$
21563
 OpenBabel09110715422D

 37 38  0  0  0  0  0  0  0  0999 V2000
    2.6691    0.9067    0.0000 O   0  0  0  0  0
    6.1808   -2.0000    0.0000 N   0  0  0  0  0
    5.3147    0.5000    0.0000 N   0  0  0  0  0
    7.0468    0.5000    0.0000 N   0  0  0  0  0
    6.1808   -1.0000    0.0000 C   0  0  0  0  0
    5.3147   -0.5000    0.0000 C   0  0  0  0  0
    4.4487    1.0000    0.0000 C   0  0  0  0  0
    7.0468   -2.5000    0.0000 C   0  0  0  0  0
    5.3147   -2.5000    0.0000 C   0  0  0  0  0
    6.1808    1.0000    0.0000 C   0  0  0  0  0
    3.5827    0.5000    0.0000 C   0  0  0  0  0
    2.0000    0.1636    0.0000 C   0  0  0  0  0
    7.9128    1.0000    0.0000 C   0  0  0  0  0
    6.1808    2.0000    0.0000 C   0  0  0  0  0
    3.4781   -0.4945    0.0000 C   0  0  0  0  0
    2.5000   -0.7024    0.0000 C   0  0  0  0  0
    7.9128    2.0000    0.0000 C   0  0  0  0  0
    7.0468    2.5000    0.0000 C   0  0  0  0  0
    6.3928   -0.4174    0.0000 H   0  0  0  0  0
    6.7913   -1.1077    0.0000 H   0  0  0  0  0
    5.1027   -1.0826    0.0000 H   0  0  0  0  0
    4.7041   -0.3923    0.0000 H   0  0  0  0  0
    4.0502    1.4749    0.0000 H   0  0  0  0  0
    4.8472    1.4749    0.0000 H   0  0  0  0  0
    5.6247   -3.0369    0.0000 H   0  0  0  0  0
    4.7778   -2.8100    0.0000 H   0  0  0  0  0
    5.0047   -1.9631    0.0000 H   0  0  0  0  0
    7.3568   -1.9631    0.0000 H   0  0  0  0  0
    7.5837   -2.8100    0.0000 H   0  0  0  0  0
    6.7368   -3.0369    0.0000 H   0  0  0  0  0
    1.3834    0.2284    0.0000 H   0  0  0  0  0
    8.4497    0.6900    0.0000 H   0  0  0  0  0
    5.6438    2.3100    0.0000 H   0  0  0  0  0
    3.9389   -0.9094    0.0000 H   0  0  0  0  0
    2.2478   -1.2688    0.0000 H   0  0  0  0  0
    8.4497    2.3100    0.0000 H   0  0  0  0  0
    7.0468    3.1200    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  1 12  1  0  0  0
  2  5  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3 10  1  0  0  0
  4 10  1  0  0  0
  4 13  2  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7 11  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 14  2  0  0  0
 11 15  2  0  0  0
 12 16  2  0  0  0
 12 31  1  0  0  0
 13 17  1  0  0  0
 13 32  1  0  0  0
 14 18  1  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
M  END
>  <ID>
432

>  <ID_CPDBAS_original>
816

>  <Chemical name>
Methafurylene

>  <CAS_RN>
531-06-6

>  <TD50_Rat>
NP

$$$$
10306
 OpenBabel09110715422D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.5211    2.0684    0.0000 S   0  0  0  0  0
    2.8660    0.4806    0.0000 N   0  0  0  0  0
    5.4641   -0.0194    0.0000 N   0  0  0  0  0
    3.7321   -0.0194    0.0000 C   0  0  0  0  0
    4.5981    0.4806    0.0000 C   0  0  0  0  0
    6.3301    0.4806    0.0000 C   0  0  0  0  0
    2.0000   -0.0194    0.0000 C   0  0  0  0  0
    2.8660    1.4806    0.0000 C   0  0  0  0  0
    6.3301    1.4806    0.0000 C   0  0  0  0  0
    5.4641   -1.0194    0.0000 C   0  0  0  0  0
    5.8301    3.0194    0.0000 C   0  0  0  0  0
    7.1391    2.0684    0.0000 C   0  0  0  0  0
    6.3301   -1.5194    0.0000 C   0  0  0  0  0
    4.5981   -1.5194    0.0000 C   0  0  0  0  0
    6.8301    3.0194    0.0000 C   0  0  0  0  0
    4.5981   -2.5194    0.0000 C   0  0  0  0  0
    6.3301   -2.5194    0.0000 C   0  0  0  0  0
    5.4641   -3.0194    0.0000 C   0  0  0  0  0
    4.1306   -0.4944    0.0000 H   0  0  0  0  0
    3.3335   -0.4944    0.0000 H   0  0  0  0  0
    4.1995    0.9555    0.0000 H   0  0  0  0  0
    4.9966    0.9555    0.0000 H   0  0  0  0  0
    6.9407    0.5882    0.0000 H   0  0  0  0  0
    6.5422   -0.1020    0.0000 H   0  0  0  0  0
    2.2460    1.4806    0.0000 H   0  0  0  0  0
    2.8660    2.1006    0.0000 H   0  0  0  0  0
    3.4860    1.4806    0.0000 H   0  0  0  0  0
    2.3100   -0.5564    0.0000 H   0  0  0  0  0
    1.4631   -0.3294    0.0000 H   0  0  0  0  0
    1.6900    0.5175    0.0000 H   0  0  0  0  0
    5.4657    3.5210    0.0000 H   0  0  0  0  0
    7.7288    1.8768    0.0000 H   0  0  0  0  0
    6.8671   -1.2094    0.0000 H   0  0  0  0  0
    4.0611   -1.2094    0.0000 H   0  0  0  0  0
    7.1946    3.5210    0.0000 H   0  0  0  0  0
    6.8671   -2.8294    0.0000 H   0  0  0  0  0
    4.0611   -2.8294    0.0000 H   0  0  0  0  0
    5.4641   -3.6394    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  1 11  1  0  0  0
  2  4  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6  9  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 12  2  0  0  0
 10 13  2  0  0  0
 10 14  1  0  0  0
 11 15  2  0  0  0
 11 31  1  0  0  0
 12 15  1  0  0  0
 12 32  1  0  0  0
 13 17  1  0  0  0
 13 33  1  0  0  0
 14 16  2  0  0  0
 14 34  1  0  0  0
 15 35  1  0  0  0
 16 18  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 38  1  0  0  0
M  END
>  <ID>
433

>  <ID_CPDBAS_original>
817

>  <Chemical name>
Methaphenilene

>  <CAS_RN>
493-78-7

>  <TD50_Rat>
NP

$$$$
1349907
 OpenBabel09110715422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.5691   -0.2414    0.0000 S   0  0  0  0  0
    2.8090   -0.5202    0.0000 N   0  0  0  0  0
    3.3090    1.0186    0.0000 N   0  0  0  0  0
    2.8090   -1.5202    0.0000 C   0  0  0  0  0
    3.6180    0.0676    0.0000 C   0  0  0  0  0
    2.0000    0.0676    0.0000 C   0  0  0  0  0
    2.3090    1.0186    0.0000 C   0  0  0  0  0
    3.6734    1.5202    0.0000 H   0  0  0  0  0
    2.1890   -1.5202    0.0000 H   0  0  0  0  0
    2.8090   -2.1402    0.0000 H   0  0  0  0  0
    3.4290   -1.5202    0.0000 H   0  0  0  0  0
    1.4103   -0.1240    0.0000 H   0  0  0  0  0
    1.9446    1.5202    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  6  7  2  0  0  0
  6 12  1  0  0  0
  7 13  1  0  0  0
M  END
>  <ID>
434

>  <ID_CPDBAS_original>
820

>  <Chemical name>
Methimazole

>  <CAS_RN>
60-56-0

>  <TD50_Rat>
1.14

$$$$
876
 OpenBabel09110715422D

 20 19  0  0  0  0  0  0  0  0999 V2000
    2.8660   -1.7500    0.0000 S   0  0  0  0  0
    5.4641    0.7500    0.0000 O   0  0  0  0  0
    4.5981    2.2500    0.0000 O   0  0  0  0  0
    2.8660    1.2500    0.0000 N   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0
    2.8660    1.8700    0.0000 H   0  0  0  0  0
    2.3291    0.9400    0.0000 H   0  0  0  0  0
    3.7321    1.3700    0.0000 H   0  0  0  0  0
    2.6540   -0.1674    0.0000 H   0  0  0  0  0
    2.2554   -0.8577    0.0000 H   0  0  0  0  0
    4.3426   -0.1423    0.0000 H   0  0  0  0  0
    3.9441   -0.8326    0.0000 H   0  0  0  0  0
    1.6900   -1.7131    0.0000 H   0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0
    2.3100   -2.7869    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1  8  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  9  2  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
M  END
>  <ID>
435

>  <ID_CPDBAS_original>
821

>  <Chemical name>
dl-Methionine

>  <CAS_RN>
59-51-8

>  <TD50_Rat>
NP

$$$$
126941
 OpenBabel09110715422D

 55 57  0  0  0  0  0  0  0  0999 V2000
   15.5875   -0.2771    0.0000 O   0  0  0  0  0
   15.5759   -3.2771    0.0000 O   0  0  0  0  0
   14.7273    1.2262    0.0000 O   0  0  0  0  0
   13.8439   -3.2704    0.0000 O   0  0  0  0  0
   12.1196   -1.2637    0.0000 O   0  0  0  0  0
    8.6671    1.7496    0.0000 N   0  0  0  0  0
   12.9914    0.2329    0.0000 N   0  0  0  0  0
    2.5369    3.2771    0.0000 N   0  0  0  0  0
    4.2690    0.2771    0.0000 N   0  0  0  0  0
    3.4030    1.7771    0.0000 N   0  0  0  0  0
    4.2690    3.2771    0.0000 N   0  0  0  0  0
    6.0290    1.2424    0.0000 N   0  0  0  0  0
    6.0290    3.3117    0.0000 N   0  0  0  0  0
   13.8555   -0.2704    0.0000 C   0  0  0  0  0
   13.8516   -1.2704    0.0000 C   0  0  0  0  0
   14.7157   -1.7738    0.0000 C   0  0  0  0  0
    7.7991    1.2529    0.0000 C   0  0  0  0  0
    8.6709    2.7496    0.0000 C   0  0  0  0  0
   14.7234    0.2262    0.0000 C   0  0  0  0  0
   14.7118   -2.7737    0.0000 C   0  0  0  0  0
   12.1234   -0.2638    0.0000 C   0  0  0  0  0
    3.4030    2.7771    0.0000 C   0  0  0  0  0
    4.2690    1.2771    0.0000 C   0  0  0  0  0
    5.1350    2.7771    0.0000 C   0  0  0  0  0
    6.9350    1.7563    0.0000 C   0  0  0  0  0
    9.5312    1.2463    0.0000 C   0  0  0  0  0
    5.1350    1.7771    0.0000 C   0  0  0  0  0
   11.2593    0.2396    0.0000 C   0  0  0  0  0
    6.9350    2.7979    0.0000 C   0  0  0  0  0
    9.5273    0.2463    0.0000 C   0  0  0  0  0
   10.3991    1.7429    0.0000 C   0  0  0  0  0
   10.3914   -0.2571    0.0000 C   0  0  0  0  0
   11.2632    1.2396    0.0000 C   0  0  0  0  0
   16.1256    0.0308    0.0000 H   0  0  0  0  0
   15.5735   -3.8971    0.0000 H   0  0  0  0  0
   12.9938    0.8529    0.0000 H   0  0  0  0  0
    2.0000    2.9671    0.0000 H   0  0  0  0  0
    2.5369    3.8971    0.0000 H   0  0  0  0  0
    4.8059   -0.0329    0.0000 H   0  0  0  0  0
    3.7321   -0.0329    0.0000 H   0  0  0  0  0
   13.8579    0.3496    0.0000 H   0  0  0  0  0
   13.2414   -1.1604    0.0000 H   0  0  0  0  0
   13.6373   -1.8522    0.0000 H   0  0  0  0  0
   15.3259   -1.8838    0.0000 H   0  0  0  0  0
   14.9300   -1.1920    0.0000 H   0  0  0  0  0
    7.3988    0.7795    0.0000 H   0  0  0  0  0
    8.1958    0.7764    0.0000 H   0  0  0  0  0
    9.2909    2.7472    0.0000 H   0  0  0  0  0
    8.0509    2.7520    0.0000 H   0  0  0  0  0
    8.6733    3.3696    0.0000 H   0  0  0  0  0
    7.4708    3.1100    0.0000 H   0  0  0  0  0
    8.9892   -0.0617    0.0000 H   0  0  0  0  0
   10.4015    2.3629    0.0000 H   0  0  0  0  0
   10.3890   -0.8771    0.0000 H   0  0  0  0  0
   11.8013    1.5475    0.0000 H   0  0  0  0  0
  1 19  1  0  0  0
  1 34  1  0  0  0
  2 20  1  0  0  0
  2 35  1  0  0  0
  3 19  2  0  0  0
  4 20  2  0  0  0
  5 21  2  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  6 26  1  0  0  0
 14  7  1  6  0  0
  7 21  1  0  0  0
  7 36  1  0  0  0
  8 22  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 23  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 22  1  0  0  0
 10 23  2  0  0  0
 11 22  2  0  0  0
 11 24  1  0  0  0
 12 25  1  0  0  0
 12 27  2  0  0  0
 13 24  2  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 20  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 25  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 21 28  1  0  0  0
 23 27  1  0  0  0
 24 27  1  0  0  0
 25 29  2  0  0  0
 26 30  2  0  0  0
 26 31  1  0  0  0
 28 32  2  0  0  0
 28 33  1  0  0  0
 29 51  1  0  0  0
 30 32  1  0  0  0
 30 52  1  0  0  0
 31 33  2  0  0  0
 31 53  1  0  0  0
 32 54  1  0  0  0
 33 55  1  0  0  0
M  END
>  <ID>
436

>  <ID_CPDBAS_original>
822

>  <Chemical name>
Methotrexate

>  <CAS_RN>
59-05-2

>  <TD50_Rat>
NP

$$$$
22086
 OpenBabel09110715422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.3991   -0.9554    0.0000 O   0  0  0  0  0
    4.5274    1.9052    0.0000 O   0  0  0  0  0
    8.0321    0.9927    0.0000 N   0  0  0  0  0
    7.0864   -1.9052    0.0000 C   0  0  0  0  0
    6.7328   -0.2096    0.0000 C   0  0  0  0  0
    5.3364    1.3174    0.0000 C   0  0  0  0  0
    3.7183    1.3174    0.0000 C   0  0  0  0  0
    7.0547    0.7810    0.0000 C   0  0  0  0  0
    5.0274    0.3664    0.0000 C   0  0  0  0  0
    4.0274    0.3664    0.0000 C   0  0  0  0  0
    6.3518    1.5497    0.0000 C   0  0  0  0  0
    5.7123   -0.4184    0.0000 C   0  0  0  0  0
    2.7029    1.5497    0.0000 C   0  0  0  0  0
    3.3424   -0.4184    0.0000 C   0  0  0  0  0
    2.0000    0.7810    0.0000 C   0  0  0  0  0
    2.3219   -0.2096    0.0000 C   0  0  0  0  0
    8.2214    1.5831    0.0000 H   0  0  0  0  0
    8.4487    0.5335    0.0000 H   0  0  0  0  0
    6.4975   -1.7114    0.0000 H   0  0  0  0  0
    6.8926   -2.4941    0.0000 H   0  0  0  0  0
    7.6753   -2.0991    0.0000 H   0  0  0  0  0
    6.5365    2.1415    0.0000 H   0  0  0  0  0
    5.5139   -1.0058    0.0000 H   0  0  0  0  0
    2.5182    2.1415    0.0000 H   0  0  0  0  0
    3.5408   -1.0058    0.0000 H   0  0  0  0  0
    1.3940    0.9122    0.0000 H   0  0  0  0  0
    1.9088   -0.6720    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  8  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  5  8  2  0  0  0
  5 12  1  0  0  0
  6  9  1  0  0  0
  6 11  2  0  0  0
  7 10  1  0  0  0
  7 13  2  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 12  2  0  0  0
 10 14  2  0  0  0
 11 22  1  0  0  0
 12 23  1  0  0  0
 13 15  1  0  0  0
 13 24  1  0  0  0
 14 16  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 15 26  1  0  0  0
 16 27  1  0  0  0
M  END
>  <ID>
437

>  <ID_CPDBAS_original>
825

>  <Chemical name>
2-Methoxy-3-aminodibenzofuran

>  <CAS_RN>
5834-17-3

>  <TD50_Rat>
29

$$$$
13622
 OpenBabel09110715422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.3450    0.0000 O   0  0  0  0  0
    4.5981    1.3450    0.0000 O   0  0  0  0  0
    6.3301    0.3450    0.0000 O   0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0
    3.7321   -0.1550    0.0000 C   0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0
    3.7321   -1.1550    0.0000 C   0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0
    5.1350    1.6550    0.0000 H   0  0  0  0  0
    6.8671    0.0350    0.0000 H   0  0  0  0  0
    1.6900    0.3819    0.0000 H   0  0  0  0  0
    1.4631   -0.4650    0.0000 H   0  0  0  0  0
    2.3100   -0.6919    0.0000 H   0  0  0  0  0
    3.1951   -1.4650    0.0000 H   0  0  0  0  0
    6.0010   -1.4650    0.0000 H   0  0  0  0  0
    4.5981   -2.2750    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  6  1  0  0  0
  2  5  1  0  0  0
  2 11  1  0  0  0
  3  7  1  0  0  0
  3 12  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  6  8  2  0  0  0
  7  9  1  0  0  0
  8 10  1  0  0  0
  8 16  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 18  1  0  0  0
M  END
>  <ID>
438

>  <ID_CPDBAS_original>
826

>  <Chemical name>
3-Methoxycatechol

>  <CAS_RN>
934-00-9

>  <TD50_Rat>
48.7

$$$$
4115
 OpenBabel09110715422D

 36 37  0  0  0  0  0  0  0  0999 V2000
    2.3660    0.3840    0.0000 Cl  0  0  0  0  0
    3.3660    2.1160    0.0000 Cl  0  0  0  0  0
    2.0000    1.7500    0.0000 Cl  0  0  0  0  0
    7.1962    2.7500    0.0000 O   0  0  0  0  0
    3.7321   -3.2500    0.0000 O   0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0
    3.7321   -2.2500    0.0000 C   0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    3.7321    1.3700    0.0000 H   0  0  0  0  0
    2.3291   -4.0600    0.0000 H   0  0  0  0  0
    3.1760   -4.2869    0.0000 H   0  0  0  0  0
    7.8162    3.7500    0.0000 H   0  0  0  0  0
    7.1962    4.3700    0.0000 H   0  0  0  0  0
    6.5762    3.7500    0.0000 H   0  0  0  0  0
    2.5560   -3.2131    0.0000 H   0  0  0  0  0
    2.3291   -2.0600    0.0000 H   0  0  0  0  0
    5.1350   -2.0600    0.0000 H   0  0  0  0  0
    6.8671    0.9400    0.0000 H   0  0  0  0  0
    5.4641    3.3700    0.0000 H   0  0  0  0  0
    2.3291   -0.4400    0.0000 H   0  0  0  0  0
    5.1350   -0.4400    0.0000 H   0  0  0  0  0
    5.4641    0.1300    0.0000 H   0  0  0  0  0
    4.0611    2.5600    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  2  6  1  0  0  0
  3  6  1  0  0  0
  4  8  1  0  0  0
  4 11  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7 13  1  0  0  0
  7 22  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
  9 28  1  0  0  0
 10 14  2  0  0  0
 10 17  1  0  0  0
 11 15  1  0  0  0
 11 16  2  0  0  0
 12 20  2  0  0  0
 12 21  1  0  0  0
 13 18  2  0  0  0
 13 19  1  0  0  0
 14 20  1  0  0  0
 14 30  1  0  0  0
 15 19  2  0  0  0
 15 31  1  0  0  0
 16 18  1  0  0  0
 16 32  1  0  0  0
 17 21  2  0  0  0
 17 29  1  0  0  0
 18 36  1  0  0  0
 19 35  1  0  0  0
 20 34  1  0  0  0
 21 33  1  0  0  0
M  END
>  <ID>
439

>  <ID_CPDBAS_original>
827

>  <Chemical name>
Methoxychlor

>  <CAS_RN>
72-43-5

>  <TD50_Rat>
NP

$$$$
9015
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.9050    0.0000 O   0  0  0  0  0
    2.8660   -2.0950    0.0000 O   0  0  0  0  0
    3.7321    2.4050    0.0000 C   0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0
    2.8660   -1.0950    0.0000 C   0  0  0  0  0
    3.7321    0.4050    0.0000 C   0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0
    2.0000   -0.5950    0.0000 C   0  0  0  0  0
    3.7321   -0.5950    0.0000 C   0  0  0  0  0
    2.3291   -2.4050    0.0000 H   0  0  0  0  0
    4.0421    1.8681    0.0000 H   0  0  0  0  0
    4.2690    2.7150    0.0000 H   0  0  0  0  0
    3.4221    2.9419    0.0000 H   0  0  0  0  0
    4.2690    0.7150    0.0000 H   0  0  0  0  0
    1.4631    0.7150    0.0000 H   0  0  0  0  0
    4.2690   -0.9050    0.0000 H   0  0  0  0  0
    1.4631   -0.9050    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
  2  5  1  0  0  0
  2 10  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  6  1  0  0  0
  4  7  2  0  0  0
  5  8  2  0  0  0
  5  9  1  0  0  0
  6  9  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8 17  1  0  0  0
  9 16  1  0  0  0
M  END
>  <ID>
440

>  <ID_CPDBAS_original>
828

>  <Chemical name>
Hydroquinone monomethyl ether

>  <CAS_RN>
150-76-5

>  <TD50_Rat>
658

$$$$
4114
 OpenBabel09110715422D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.5301    1.2673    0.0000 O   0  0  0  0  0
    3.7702    0.3020    0.0000 O   0  0  0  0  0
    7.3424    0.0721    0.0000 O   0  0  0  0  0
    2.0000    0.2915    0.0000 O   0  0  0  0  0
    6.3962    1.7673    0.0000 C   0  0  0  0  0
    2.8641   -0.2119    0.0000 C   0  0  0  0  0
    5.5301    0.2673    0.0000 C   0  0  0  0  0
    6.3962   -0.2327    0.0000 C   0  0  0  0  0
    4.6641   -0.2327    0.0000 C   0  0  0  0  0
    6.3962   -1.2327    0.0000 C   0  0  0  0  0
    4.6641   -1.2327    0.0000 C   0  0  0  0  0
    7.9260   -0.7327    0.0000 C   0  0  0  0  0
    5.5301   -1.7327    0.0000 C   0  0  0  0  0
    7.3424   -1.5374    0.0000 C   0  0  0  0  0
    2.8641   -1.2535    0.0000 C   0  0  0  0  0
    3.7702   -1.7673    0.0000 C   0  0  0  0  0
    6.7062    1.2304    0.0000 H   0  0  0  0  0
    6.9331    2.0773    0.0000 H   0  0  0  0  0
    6.0862    2.3043    0.0000 H   0  0  0  0  0
    8.5460   -0.7327    0.0000 H   0  0  0  0  0
    5.5301   -2.3527    0.0000 H   0  0  0  0  0
    7.5350   -2.1267    0.0000 H   0  0  0  0  0
    2.3284   -1.5656    0.0000 H   0  0  0  0  0
    3.7773   -2.3873    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  7  1  0  0  0
  2  6  1  0  0  0
  2  9  1  0  0  0
  3  8  1  0  0  0
  3 12  1  0  0  0
  4  6  2  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6 15  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  8 10  2  0  0  0
  9 11  1  0  0  0
 10 13  1  0  0  0
 10 14  1  0  0  0
 11 13  2  0  0  0
 11 16  1  0  0  0
 12 14  2  0  0  0
 12 20  1  0  0  0
 13 21  1  0  0  0
 14 22  1  0  0  0
 15 16  2  0  0  0
 15 23  1  0  0  0
 16 24  1  0  0  0
M  END
>  <ID>
441

>  <ID_CPDBAS_original>
830

>  <Chemical name>
8-Methoxypsoralen

>  <CAS_RN>
298-81-7

>  <TD50_Rat>
32.4

$$$$
152014
 OpenBabel09110715422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.7500    0.0000 O   0  5  0  0  0
    2.8660    0.2500    0.0000 N   0  3  0  0  0
    3.7321    0.7500    0.0000 N   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0
    4.1995   -0.2249    0.0000 H   0  0  0  0  0
    4.9966   -0.2249    0.0000 H   0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0
    5.7741    0.2131    0.0000 H   0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0
    5.1541    1.2869    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  2  3  2  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
M  END
>  <ID>
442

>  <ID_CPDBAS_original>
832

>  <Chemical name>
Methyl bromide

>  <CAS_RN>
74-83-9

>  <TD50_Rat>
NP

$$$$
15413
 OpenBabel09110715422D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.5000    0.0000 O   0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0
    2.3660    0.8660    0.0000 C   0  0  0  0  0
    3.3660   -0.8660    0.0000 C   0  0  0  0  0
    4.9081    0.5369    0.0000 H   0  0  0  0  0
    5.1350   -0.3100    0.0000 H   0  0  0  0  0
    4.2881   -0.5369    0.0000 H   0  0  0  0  0
    2.9030    1.1760    0.0000 H   0  0  0  0  0
    2.0560    1.4030    0.0000 H   0  0  0  0  0
    1.8291    0.5560    0.0000 H   0  0  0  0  0
    2.8291   -1.1760    0.0000 H   0  0  0  0  0
    3.6760   -1.4030    0.0000 H   0  0  0  0  0
    3.9030   -0.5560    0.0000 H   0  0  0  0  0
    2.3100   -1.0369    0.0000 H   0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  4 18  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
M  END
>  <ID>
443

>  <ID_CPDBAS_original>
833

>  <Chemical name>
Methyl-t-butyl ether

>  <CAS_RN>
1634-04-4

>  <TD50_Rat>
702

$$$$
11722
 OpenBabel09110715422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.4400    0.0000 O   0  0  0  0  0
    3.7321   -1.0600    0.0000 O   0  0  0  0  0
    4.5981    0.4400    0.0000 N   0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0
    3.7321   -0.0600    0.0000 C   0  0  0  0  0
    5.1350    0.1300    0.0000 H   0  0  0  0  0
    4.5981    1.0600    0.0000 H   0  0  0  0  0
    1.6900    0.4769    0.0000 H   0  0  0  0  0
    1.4631   -0.3700    0.0000 H   0  0  0  0  0
    2.3100   -0.5969    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  2  5  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
M  END
>  <ID>
444

>  <ID_CPDBAS_original>
834

>  <Chemical name>
Methyl carbamate

>  <CAS_RN>
598-55-0

>  <TD50_Rat>
56.6

$$$$
80519
 OpenBabel09110715422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    5.1350   -0.4400    0.0000 O   0  0  0  0  0
    4.2690    1.0600    0.0000 O   0  0  0  0  0
    3.4030   -0.4400    0.0000 N   0  0  0  0  0
    2.5369    0.0600    0.0000 N   0  0  0  0  0
    6.0010    0.0600    0.0000 C   0  0  0  0  0
    4.2690    0.0600    0.0000 C   0  0  0  0  0
    3.4030   -1.0600    0.0000 H   0  0  0  0  0
    2.0000   -0.2500    0.0000 H   0  0  0  0  0
    2.5369    0.6800    0.0000 H   0  0  0  0  0
    6.3110   -0.4769    0.0000 H   0  0  0  0  0
    6.5380    0.3700    0.0000 H   0  0  0  0  0
    5.6910    0.5969    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  6  1  0  0  0
  2  6  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
M  END
>  <ID>
445

>  <ID_CPDBAS_original>
835

>  <Chemical name>
Methyl carbazate

>  <CAS_RN>
6294-89-9

>  <TD50_Rat>
NP

$$$$
30602
 OpenBabel09110715422D

 38 39  0  0  0  0  0  0  0  0999 V2000
    4.5981    4.7500    0.0000 Cl  0  0  0  0  0
    2.8660   -4.2500    0.0000 O   0  0  0  0  0
    4.5981   -2.2500    0.0000 O   0  0  0  0  0
    2.0000   -2.7500    0.0000 O   0  0  0  0  0
    3.7321   -2.7500    0.0000 C   0  0  0  0  0
    2.0000   -4.7500    0.0000 C   0  0  0  0  0
    4.2321   -3.6160    0.0000 C   0  0  0  0  0
    3.2321   -1.8840    0.0000 C   0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0
    3.7321    3.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0
    3.7321    2.2500    0.0000 C   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.3100   -5.2869    0.0000 H   0  0  0  0  0
    1.4631   -5.0600    0.0000 H   0  0  0  0  0
    1.6900   -4.2131    0.0000 H   0  0  0  0  0
    2.6951   -2.1940    0.0000 H   0  0  0  0  0
    2.9221   -1.3470    0.0000 H   0  0  0  0  0
    3.7690   -1.5740    0.0000 H   0  0  0  0  0
    4.7690   -3.3060    0.0000 H   0  0  0  0  0
    4.5421   -4.1530    0.0000 H   0  0  0  0  0
    3.6951   -3.9260    0.0000 H   0  0  0  0  0
    6.0010    3.5600    0.0000 H   0  0  0  0  0
    3.1951    3.5600    0.0000 H   0  0  0  0  0
    3.1951   -1.0600    0.0000 H   0  0  0  0  0
    6.0010   -1.0600    0.0000 H   0  0  0  0  0
    6.0010    1.9400    0.0000 H   0  0  0  0  0
    3.1951    1.9400    0.0000 H   0  0  0  0  0
    3.1951    0.5600    0.0000 H   0  0  0  0  0
    6.0010    0.5600    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  2  6  1  0  0  0
  2  9  1  0  0  0
  3  5  1  0  0  0
  3 11  1  0  0  0
  4  9  2  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
 10 14  1  0  0  0
 10 15  2  0  0  0
 11 16  1  0  0  0
 11 17  2  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 12 19  2  0  0  0
 13 20  2  0  0  0
 13 21  1  0  0  0
 14 18  2  0  0  0
 14 31  1  0  0  0
 15 19  1  0  0  0
 15 32  1  0  0  0
 16 21  2  0  0  0
 16 33  1  0  0  0
 17 20  1  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
 20 38  1  0  0  0
 21 37  1  0  0  0
M  END
>  <ID>
446

>  <ID_CPDBAS_original>
836

>  <Chemical name>
Methyl clofenapate

>  <CAS_RN>
21340-68-1

>  <TD50_Rat>
4.78

$$$$
5934
 OpenBabel09110715422D

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.5981    3.5000    0.0000 N   0  0  0  0  0
    3.7321   -1.0000    0.0000 N   0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0
    3.7321    4.0000    0.0000 C   0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0
    3.7321    2.0000    0.0000 C   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0
    3.7321   -4.0000    0.0000 C   0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0
    3.4221    3.4631    0.0000 H   0  0  0  0  0
    3.1951    4.3100    0.0000 H   0  0  0  0  0
    4.0421    4.5369    0.0000 H   0  0  0  0  0
    5.7741    3.4631    0.0000 H   0  0  0  0  0
    6.0010    4.3100    0.0000 H   0  0  0  0  0
    5.1541    4.5369    0.0000 H   0  0  0  0  0
    2.3100   -4.5369    0.0000 H   0  0  0  0  0
    1.4631   -4.3100    0.0000 H   0  0  0  0  0
    1.6900   -3.4631    0.0000 H   0  0  0  0  0
    2.3291   -2.1900    0.0000 H   0  0  0  0  0
    6.0010    2.3100    0.0000 H   0  0  0  0  0
    3.1951    2.3100    0.0000 H   0  0  0  0  0
    6.0010    0.6900    0.0000 H   0  0  0  0  0
    3.1951    0.6900    0.0000 H   0  0  0  0  0
    5.1350   -2.1900    0.0000 H   0  0  0  0  0
    3.7321   -4.6200    0.0000 H   0  0  0  0  0
    5.1350   -3.8100    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  1  7  1  0  0  0
  2  3  2  0  0  0
  2  8  1  0  0  0
  3  9  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6 10  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7 12  1  0  0  0
  7 13  2  0  0  0
  8 11  1  0  0  0
  8 16  2  0  0  0
  9 14  1  0  0  0
  9 15  2  0  0  0
 10 11  2  0  0  0
 10 17  1  0  0  0
 11 28  1  0  0  0
 12 14  2  0  0  0
 12 29  1  0  0  0
 13 15  1  0  0  0
 13 30  1  0  0  0
 14 31  1  0  0  0
 15 32  1  0  0  0
 16 18  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
M  END
>  <ID>
447

>  <ID_CPDBAS_original>
838

>  <Chemical name>
3'-Methyl-4-dimethylaminoazobenzene

>  <CAS_RN>
55-80-1

>  <TD50_Rat>
3.28

$$$$
60991
 OpenBabel09110715422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.7321    3.0000    0.0000 O   0  0  0  0  0
    2.0000   -3.0000    0.0000 O   0  0  0  0  0
    2.8660    1.5000    0.0000 N   0  0  0  0  0
    3.7321    2.0000    0.0000 N   0  0  0  0  0
    2.8660   -2.5000    0.0000 N   0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0
    3.7321   -0.0000    0.0000 C   0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    2.3100    2.5369    0.0000 H   0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0
    1.6900    1.4631    0.0000 H   0  0  0  0  0
    4.2690    0.3100    0.0000 H   0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0
    4.2690   -1.3100    0.0000 H   0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2  5  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  5  8  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  7  9  2  0  0  0
  7 10  1  0  0  0
  8 11  2  0  0  0
  8 12  1  0  0  0
  9 11  1  0  0  0
  9 17  1  0  0  0
 10 12  2  0  0  0
 10 16  1  0  0  0
 11 19  1  0  0  0
 12 18  1  0  0  0
M  END
>  <ID>
448

>  <ID_CPDBAS_original>
839

>  <Chemical name>
N-Methyl-N,4-dinitrosoaniline

>  <CAS_RN>
99-80-9

>  <TD50_Rat>
1.3

$$$$
5284420
 OpenBabel09110715422D

 57 56  0  0  0  0  0  0  0  0999 V2000
    6.3301   -2.1900    0.0000 O   0  0  0  0  0
   13.2583    3.8100    0.0000 O   0  0  0  0  0
    5.4641   -1.6900    0.0000 O   0  0  0  0  0
   14.1244    2.3100    0.0000 O   0  0  0  0  0
    6.3301   -3.1900    0.0000 C   0  0  0  0  0
    5.4641   -3.6900    0.0000 C   0  0  0  0  0
    4.5981   -3.1900    0.0000 C   0  0  0  0  0
   11.5263   -0.1900    0.0000 C   0  0  0  0  0
   11.5263    0.8100    0.0000 C   0  0  0  0  0
   10.6603   -0.6900    0.0000 C   0  0  0  0  0
    3.7321   -3.6900    0.0000 C   0  0  0  0  0
   12.3923    1.3100    0.0000 C   0  0  0  0  0
   10.6603   -1.6900    0.0000 C   0  0  0  0  0
    2.8660   -3.1900    0.0000 C   0  0  0  0  0
   12.3923    2.3100    0.0000 C   0  0  0  0  0
    9.7942   -2.1900    0.0000 C   0  0  0  0  0
   14.1244    4.3100    0.0000 C   0  0  0  0  0
    2.0000   -3.6900    0.0000 C   0  0  0  0  0
   13.2583    2.8100    0.0000 C   0  0  0  0  0
    7.1962   -3.6900    0.0000 C   0  0  0  0  0
    9.7942   -3.1900    0.0000 C   0  0  0  0  0
    8.0622   -3.1900    0.0000 C   0  0  0  0  0
    8.9282   -3.6900    0.0000 C   0  0  0  0  0
    5.4641   -1.0700    0.0000 H   0  0  0  0  0
    6.8671   -2.8800    0.0000 H   0  0  0  0  0
    5.8626   -4.1649    0.0000 H   0  0  0  0  0
    5.0656   -4.1649    0.0000 H   0  0  0  0  0
    4.1995   -2.7151    0.0000 H   0  0  0  0  0
    4.9966   -2.7151    0.0000 H   0  0  0  0  0
   11.7383   -0.7726    0.0000 H   0  0  0  0  0
   12.1369   -0.0823    0.0000 H   0  0  0  0  0
   11.3142    1.3926    0.0000 H   0  0  0  0  0
   10.9157    0.7023    0.0000 H   0  0  0  0  0
   10.4482   -0.1074    0.0000 H   0  0  0  0  0
   10.0497   -0.7977    0.0000 H   0  0  0  0  0
    4.1306   -4.1649    0.0000 H   0  0  0  0  0
    3.3335   -4.1649    0.0000 H   0  0  0  0  0
   12.6044    0.7274    0.0000 H   0  0  0  0  0
   13.0029    1.4177    0.0000 H   0  0  0  0  0
   11.2708   -1.5823    0.0000 H   0  0  0  0  0
   10.8723   -2.2726    0.0000 H   0  0  0  0  0
    3.2646   -2.7151    0.0000 H   0  0  0  0  0
    2.4675   -2.7151    0.0000 H   0  0  0  0  0
   12.1803    2.8926    0.0000 H   0  0  0  0  0
   11.7817    2.2023    0.0000 H   0  0  0  0  0
    9.1836   -2.2977    0.0000 H   0  0  0  0  0
    9.5822   -1.6074    0.0000 H   0  0  0  0  0
   13.8144    4.8469    0.0000 H   0  0  0  0  0
   14.6613    4.6200    0.0000 H   0  0  0  0  0
   14.4344    3.7731    0.0000 H   0  0  0  0  0
    1.6900   -3.1531    0.0000 H   0  0  0  0  0
    1.4631   -4.0000    0.0000 H   0  0  0  0  0
    2.3100   -4.2269    0.0000 H   0  0  0  0  0
    7.1962   -4.3100    0.0000 H   0  0  0  0  0
   10.3312   -3.5000    0.0000 H   0  0  0  0  0
    8.0622   -2.5700    0.0000 H   0  0  0  0  0
    8.9282   -4.3100    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  2 17  1  0  0  0
  2 19  1  0  0  0
  3 24  1  0  0  0
  4 19  2  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7 11  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 12  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 13  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 14  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 15  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 16  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 18  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 19  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 21  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 20 22  2  0  0  0
 20 54  1  0  0  0
 21 23  2  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 23 57  1  0  0  0
M  END
>  <ID>
449

>  <ID_CPDBAS_original>
842

>  <Chemical name>
Methyl linoleate hydroperoxide

>  <CAS_RN>
27323-65-5

>  <TD50_Rat>
NP

$$$$
5284421
 OpenBabel09110715422D

 55 54  0  0  0  0  0  0  0  0999 V2000
   10.6603    3.8100    0.0000 O   0  0  0  0  0
   11.5263    2.3100    0.0000 O   0  0  0  0  0
    8.9282   -0.1900    0.0000 C   0  0  0  0  0
    8.9282    0.8100    0.0000 C   0  0  0  0  0
    8.0622   -0.6900    0.0000 C   0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0
    9.7942    1.3100    0.0000 C   0  0  0  0  0
    8.0622   -1.6900    0.0000 C   0  0  0  0  0
    2.8660   -1.6900    0.0000 C   0  0  0  0  0
    2.0000   -0.1900    0.0000 C   0  0  0  0  0
    9.7942    2.3100    0.0000 C   0  0  0  0  0
    7.1962   -2.1900    0.0000 C   0  0  0  0  0
    3.7321   -2.1900    0.0000 C   0  0  0  0  0
    5.4641   -3.1900    0.0000 C   0  0  0  0  0
   11.5263    4.3100    0.0000 C   0  0  0  0  0
    2.0000    0.8100    0.0000 C   0  0  0  0  0
   10.6603    2.8100    0.0000 C   0  0  0  0  0
    7.1962   -3.1900    0.0000 C   0  0  0  0  0
    3.7321   -3.1900    0.0000 C   0  0  0  0  0
    6.3301   -3.6900    0.0000 C   0  0  0  0  0
    4.5981   -3.6900    0.0000 C   0  0  0  0  0
    9.5388   -0.0823    0.0000 H   0  0  0  0  0
    9.1403   -0.7726    0.0000 H   0  0  0  0  0
    8.3176    0.7023    0.0000 H   0  0  0  0  0
    8.7162    1.3926    0.0000 H   0  0  0  0  0
    7.4516   -0.7977    0.0000 H   0  0  0  0  0
    7.8501   -0.1074    0.0000 H   0  0  0  0  0
    3.0781   -0.1074    0.0000 H   0  0  0  0  0
    3.4766   -0.7977    0.0000 H   0  0  0  0  0
   10.4048    1.4177    0.0000 H   0  0  0  0  0
   10.0063    0.7274    0.0000 H   0  0  0  0  0
    8.6728   -1.5823    0.0000 H   0  0  0  0  0
    8.2742   -2.2726    0.0000 H   0  0  0  0  0
    2.2554   -1.5823    0.0000 H   0  0  0  0  0
    2.6540   -2.2726    0.0000 H   0  0  0  0  0
    1.7879   -0.7726    0.0000 H   0  0  0  0  0
    1.3894   -0.0823    0.0000 H   0  0  0  0  0
    9.1836    2.2023    0.0000 H   0  0  0  0  0
    9.5822    2.8926    0.0000 H   0  0  0  0  0
    6.9841   -1.6074    0.0000 H   0  0  0  0  0
    6.5856   -2.2977    0.0000 H   0  0  0  0  0
    3.9441   -1.6074    0.0000 H   0  0  0  0  0
    4.3426   -2.2977    0.0000 H   0  0  0  0  0
    5.8626   -2.7151    0.0000 H   0  0  0  0  0
    5.0656   -2.7151    0.0000 H   0  0  0  0  0
   11.2163    4.8469    0.0000 H   0  0  0  0  0
   12.0632    4.6200    0.0000 H   0  0  0  0  0
   11.8363    3.7731    0.0000 H   0  0  0  0  0
    2.6200    0.8100    0.0000 H   0  0  0  0  0
    2.0000    1.4300    0.0000 H   0  0  0  0  0
    1.3800    0.8100    0.0000 H   0  0  0  0  0
    7.7331   -3.5000    0.0000 H   0  0  0  0  0
    3.1951   -3.5000    0.0000 H   0  0  0  0  0
    6.3301   -4.3100    0.0000 H   0  0  0  0  0
    4.5981   -4.3100    0.0000 H   0  0  0  0  0
  1 15  1  0  0  0
  1 17  1  0  0  0
  2 17  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  7  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  8  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  9  1  0  0  0
  6 10  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7 11  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8 12  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 13  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 16  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 17  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 18  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 19  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 20  1  0  0  0
 14 21  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 18 20  2  0  0  0
 18 52  1  0  0  0
 19 21  2  0  0  0
 19 53  1  0  0  0
 20 54  1  0  0  0
 21 55  1  0  0  0
M  END
>  <ID>
450

>  <ID_CPDBAS_original>
843

>  <Chemical name>
Methyl linoleate, native

>  <CAS_RN>
112-63-0

>  <TD50_Rat>
NP

$$$$
6658
 OpenBabel09110715422D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.2500    0.0000 O   0  0  0  0  0
    3.7321   -1.2500    0.0000 O   0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0
    5.1541   -0.7869    0.0000 H   0  0  0  0  0
    6.0010   -0.5600    0.0000 H   0  0  0  0  0
    5.7741    0.2869    0.0000 H   0  0  0  0  0
    5.1350    1.5600    0.0000 H   0  0  0  0  0
    4.0611    1.5600    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  2  5  2  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  4  6  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
M  END
>  <ID>
451

>  <ID_CPDBAS_original>
844

>  <Chemical name>
Methyl methacrylate

>  <CAS_RN>
80-62-6

>  <TD50_Rat>
NP

$$$$
5359260
 OpenBabel09110715422D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.5000    0.0000 O   0  0  0  0  0
    6.3301    1.0000    0.0000 O   0  0  0  0  0
    2.8660   -2.0000    0.0000 O   0  5  0  0  0
    2.8660   -1.0000    0.0000 N   0  3  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0
    2.8660    1.0000    0.0000 N   0  0  0  0  0
    5.4641    0.5000    0.0000 N   0  0  0  0  0
    3.7321   -0.5000    0.0000 N   0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0
    5.2181    2.0000    0.0000 H   0  0  0  0  0
    4.5981    2.6200    0.0000 H   0  0  0  0  0
    3.9781    2.0000    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2  7  2  0  0  0
  3  4  1  0  0  0
  4  8  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  8 10  2  0  0  0
  9 13  1  0  0  0
  9 14  1  0  0  0
  9 15  1  0  0  0
M  END
>  <ID>
452

>  <ID_CPDBAS_original>
846

>  <Chemical name>
1-Methyl-3-nitro-1-nitroso-guanidine

>  <CAS_RN>
70-25-7

>  <TD50_Rat>
0.803

$$$$
31426
 OpenBabel09110715422D

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.5427    2.2523    0.0000 O   0  0  0  0  0
    4.6660    1.7277    0.0000 O   0  0  0  0  0
    4.6660   -2.2723    0.0000 O   0  0  0  0  0
    7.2746    2.2723    0.0000 O   0  5  0  0  0
    6.4144    1.7623    0.0000 N   0  3  0  0  0
    8.1962    0.7519    0.0000 C   0  0  0  0  0
    4.6660    0.7277    0.0000 C   0  0  0  0  0
    4.6660   -1.2723    0.0000 C   0  0  0  0  0
    6.4260    0.7624    0.0000 C   0  0  0  0  0
    7.3321    0.2485    0.0000 C   0  0  0  0  0
    5.5321    0.2277    0.0000 C   0  0  0  0  0
    5.5321   -0.7723    0.0000 C   0  0  0  0  0
    3.8000    0.2277    0.0000 C   0  0  0  0  0
    3.8000   -0.7723    0.0000 C   0  0  0  0  0
    7.3321   -0.7931    0.0000 C   0  0  0  0  0
    6.4260   -1.3069    0.0000 C   0  0  0  0  0
    2.9061    0.7624    0.0000 C   0  0  0  0  0
    2.9061   -1.3069    0.0000 C   0  0  0  0  0
    2.0000    0.2485    0.0000 C   0  0  0  0  0
    2.0000   -0.7931    0.0000 C   0  0  0  0  0
    8.5082    0.2161    0.0000 H   0  0  0  0  0
    8.7319    1.0639    0.0000 H   0  0  0  0  0
    7.8841    1.2876    0.0000 H   0  0  0  0  0
    7.8678   -1.1052    0.0000 H   0  0  0  0  0
    6.4188   -1.9269    0.0000 H   0  0  0  0  0
    2.9132    1.3823    0.0000 H   0  0  0  0  0
    2.9132   -1.9269    0.0000 H   0  0  0  0  0
    1.4643    0.5606    0.0000 H   0  0  0  0  0
    1.4643   -1.1052    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2  7  2  0  0  0
  3  8  2  0  0  0
  4  5  1  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  7 11  1  0  0  0
  7 13  1  0  0  0
  8 12  1  0  0  0
  8 14  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 17  2  0  0  0
 14 18  2  0  0  0
 15 16  2  0  0  0
 15 24  1  0  0  0
 16 25  1  0  0  0
 17 19  1  0  0  0
 17 26  1  0  0  0
 18 20  1  0  0  0
 18 27  1  0  0  0
 19 20  2  0  0  0
 19 28  1  0  0  0
 20 29  1  0  0  0
M  END
>  <ID>
453

>  <ID_CPDBAS_original>
847

>  <Chemical name>
2-Methyl-1-nitroanthraquinone

>  <CAS_RN>
129-15-7

>  <TD50_Rat>
84.8

$$$$
6270815
 OpenBabel09110715422D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.8171    1.3810    0.0000 O   0  0  0  0  0
    2.5438    3.0366    0.0000 O   0  0  0  0  0
    2.0000   -1.9855    0.0000 O   0  0  0  0  0
    3.9451    4.0546    0.0000 O   0  5  0  0  0
    3.5383    3.1411    0.0000 N   0  3  0  0  0
    3.7601   -1.7068    0.0000 N   0  0  0  0  0
    3.2601   -3.2456    0.0000 N   0  0  0  0  0
    3.7601   -0.7068    0.0000 N   0  0  0  0  0
    4.8479   -4.0546    0.0000 C   0  0  0  0  0
    4.2601   -3.2456    0.0000 C   0  0  0  0  0
    4.5691   -2.2946    0.0000 C   0  0  0  0  0
    4.6261   -0.2068    0.0000 C   0  0  0  0  0
    2.9511   -2.2946    0.0000 C   0  0  0  0  0
    4.1261    2.3321    0.0000 C   0  0  0  0  0
    4.6261    0.7932    0.0000 C   0  0  0  0  0
    5.1261    2.3321    0.0000 C   0  0  0  0  0
    5.4351    1.3810    0.0000 C   0  0  0  0  0
    2.8956   -3.7472    0.0000 H   0  0  0  0  0
    5.2123   -4.5562    0.0000 H   0  0  0  0  0
    5.3494   -3.6902    0.0000 H   0  0  0  0  0
    4.3463   -4.4191    0.0000 H   0  0  0  0  0
    3.9786   -3.7980    0.0000 H   0  0  0  0  0
    5.1355   -2.5467    0.0000 H   0  0  0  0  0
    4.8791   -1.7576    0.0000 H   0  0  0  0  0
    5.1630   -0.5168    0.0000 H   0  0  0  0  0
    5.4905    2.8337    0.0000 H   0  0  0  0  0
    6.0248    1.1894    0.0000 H   0  0  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  5  2  0  0  0
  3 13  2  0  0  0
  4  5  1  0  0  0
  5 14  1  0  0  0
  6  8  1  0  0  0
  6 11  1  0  0  0
  6 13  1  0  0  0
  7 10  1  0  0  0
  7 13  1  0  0  0
  7 18  1  0  0  0
  8 12  2  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 12 15  1  0  0  0
 12 25  1  0  0  0
 14 16  2  0  0  0
 15 17  2  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 17 27  1  0  0  0
M  END
>  <ID>
454

>  <ID_CPDBAS_original>
848

>  <Chemical name>
4-Methyl-1-[(5-nitrofurfurylidene)amino]-2-imidazolidinone

>  <CAS_RN>
21638-36-8

>  <TD50_Rat>
5.34

$$$$
44486
 OpenBabel09110715422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.5981    2.5000    0.0000 O   0  0  0  0  0
    2.0000    1.0000    0.0000 O   0  0  0  0  0
    3.7321    1.0000    0.0000 N   0  0  0  0  0
    3.7321    2.0000    0.0000 N   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0
    4.2881   -0.0369    0.0000 H   0  0  0  0  0
    5.1350    0.1900    0.0000 H   0  0  0  0  0
    4.9081    1.0369    0.0000 H   0  0  0  0  0
    4.2690   -0.6900    0.0000 H   0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0
    2.8660   -3.1200    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2  6  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 11  1  0  0  0
  8 16  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 12  1  0  0  0
 10 19  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 20  1  0  0  0
M  END
>  <ID>
455

>  <ID_CPDBAS_original>
850

>  <Chemical name>
N-Methyl-N-nitrosobenzamide

>  <CAS_RN>
63412-06-6

>  <TD50_Rat>
3.23

$$$$
107919
 OpenBabel09110715422D

 29 28  0  0  0  0  0  0  0  0999 V2000
    7.1962    2.2500    0.0000 O   0  0  0  0  0
    2.0000   -3.7500    0.0000 O   0  0  0  0  0
    4.5981   -2.2500    0.0000 O   0  0  0  0  0
    6.3301    3.7500    0.0000 O   0  0  0  0  0
    2.8660   -2.2500    0.0000 N   0  0  0  0  0
    3.7321   -0.7500    0.0000 N   0  0  0  0  0
    4.5981    2.7500    0.0000 N   0  0  0  0  0
    2.8660   -3.2500    0.0000 N   0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0
    7.7331    2.5600    0.0000 H   0  0  0  0  0
    3.1951   -0.4400    0.0000 H   0  0  0  0  0
    4.0611    2.4400    0.0000 H   0  0  0  0  0
    4.5981    3.3700    0.0000 H   0  0  0  0  0
    5.4641    2.8700    0.0000 H   0  0  0  0  0
    4.8101   -0.8326    0.0000 H   0  0  0  0  0
    5.2087   -0.1423    0.0000 H   0  0  0  0  0
    5.6762    0.6674    0.0000 H   0  0  0  0  0
    6.0747    1.3577    0.0000 H   0  0  0  0  0
    4.3860    1.3326    0.0000 H   0  0  0  0  0
    3.9875    0.6423    0.0000 H   0  0  0  0  0
    2.3100   -1.2131    0.0000 H   0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0
    1.6900   -2.2869    0.0000 H   0  0  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  8  2  0  0  0
  3 14  2  0  0  0
  4 15  2  0  0  0
  5  8  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6 10  1  0  0  0
  6 14  1  0  0  0
  6 17  1  0  0  0
  9  7  1  6  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  9 11  1  0  0  0
  9 15  1  0  0  0
  9 20  1  0  0  0
 10 12  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
M  END
>  <ID>
456

>  <ID_CPDBAS_original>
851

>  <Chemical name>
N-(N-Methyl-N-nitrosocarbamoyl)-l-ornithine

>  <CAS_RN>
63642-17-1

>  <TD50_Rat>
0.787

$$$$
93193
 OpenBabel09110715422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.5981   -1.7500    0.0000 O   0  0  0  0  0
    3.7321   -0.2500    0.0000 N   0  0  0  0  0
    3.7321   -1.2500    0.0000 N   0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0
    3.7321    1.7500    0.0000 C   0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0
    2.8660   -0.3700    0.0000 H   0  0  0  0  0
    5.2087    0.3577    0.0000 H   0  0  0  0  0
    4.8101   -0.3326    0.0000 H   0  0  0  0  0
    2.6540    1.8326    0.0000 H   0  0  0  0  0
    2.2554    1.1423    0.0000 H   0  0  0  0  0
    4.8101    1.8326    0.0000 H   0  0  0  0  0
    5.2087    1.1423    0.0000 H   0  0  0  0  0
    4.1306    2.2249    0.0000 H   0  0  0  0  0
    3.3335    2.2249    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  5  4  1  1  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  7  1  0  0  0
  5 13  1  0  0  0
  6  8  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  7  9  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
M  END
>  <ID>
457

>  <ID_CPDBAS_original>
853

>  <Chemical name>
R(-)-2-Methyl-N-nitrosopiperidine     (S(+)-2-Methyl-N-nitrosopiperidine)

>  <CAS_RN>
14026-03-0

>  <TD50_Rat>
13.2

$$$$
4130
 OpenBabel09110715422D

 26 26  0  0  0  0  0  0  0  0999 V2000
    4.2321    0.8840    0.0000 S   0  0  0  0  0
    3.7321    1.7500    0.0000 P   0  0  0  0  0
    3.2321    2.6160    0.0000 O   0  0  0  0  0
    4.5981    2.2500    0.0000 O   0  0  0  0  0
    2.8660    1.2500    0.0000 O   0  0  0  0  0
    3.7321   -3.2500    0.0000 O   0  0  0  0  0
    2.0000   -3.2500    0.0000 O   0  5  0  0  0
    2.8660   -2.7500    0.0000 N   0  3  0  0  0
    2.2321    2.6160    0.0000 C   0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    2.2321    1.9960    0.0000 H   0  0  0  0  0
    1.6121    2.6160    0.0000 H   0  0  0  0  0
    2.2321    3.2360    0.0000 H   0  0  0  0  0
    3.9781    3.2500    0.0000 H   0  0  0  0  0
    4.5981    3.8700    0.0000 H   0  0  0  0  0
    5.2181    3.2500    0.0000 H   0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  3  9  1  0  0  0
  4 10  1  0  0  0
  5 11  1  0  0  0
  6  8  2  0  0  0
  7  8  1  0  0  0
  8 12  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 11 13  2  0  0  0
 11 14  1  0  0  0
 12 15  2  0  0  0
 12 16  1  0  0  0
 13 15  1  0  0  0
 13 24  1  0  0  0
 14 16  2  0  0  0
 14 23  1  0  0  0
 15 26  1  0  0  0
 16 25  1  0  0  0
M  END
>  <ID>
458

>  <ID_CPDBAS_original>
855

>  <Chemical name>
Methyl parathion

>  <CAS_RN>
298-00-0

>  <TD50_Rat>
NP

$$$$
13387
 OpenBabel09110715422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.5691    0.0093    0.0000 O   0  0  0  0  0
    2.8090   -0.2694    0.0000 N   0  0  0  0  0
    2.8090   -1.2694    0.0000 C   0  0  0  0  0
    2.0000    0.3184    0.0000 C   0  0  0  0  0
    2.3090    1.2694    0.0000 C   0  0  0  0  0
    3.3090    1.2694    0.0000 C   0  0  0  0  0
    3.6180    0.3184    0.0000 C   0  0  0  0  0
    2.1890   -1.2694    0.0000 H   0  0  0  0  0
    2.8090   -1.8894    0.0000 H   0  0  0  0  0
    3.4290   -1.2694    0.0000 H   0  0  0  0  0
    1.4336    0.5705    0.0000 H   0  0  0  0  0
    1.6900   -0.2186    0.0000 H   0  0  0  0  0
    2.3738    1.8860    0.0000 H   0  0  0  0  0
    1.7026    1.3983    0.0000 H   0  0  0  0  0
    3.9155    1.3983    0.0000 H   0  0  0  0  0
    3.2442    1.8860    0.0000 H   0  0  0  0  0
  1  7  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  7  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
M  END
>  <ID>
459

>  <ID_CPDBAS_original>
856

>  <Chemical name>
N-Methyl-2-pyrrolidone

>  <CAS_RN>
872-50-4

>  <TD50_Rat>
NP

$$$$
7409
 OpenBabel09110715422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.7321    1.4400    0.0000 O   0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0
    2.0000    1.4400    0.0000 C   0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0
    3.7321   -0.5600    0.0000 C   0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0
    3.7321   -1.5600    0.0000 C   0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0
    3.7321    2.0600    0.0000 H   0  0  0  0  0
    3.4030    0.6300    0.0000 H   0  0  0  0  0
    1.4631    1.7500    0.0000 H   0  0  0  0  0
    1.6900    0.9031    0.0000 H   0  0  0  0  0
    2.3100    1.9769    0.0000 H   0  0  0  0  0
    4.2690   -0.2500    0.0000 H   0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0
    1.4631   -1.8700    0.0000 H   0  0  0  0  0
    2.8660   -2.6800    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 11  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  5  7  1  0  0  0
  5 15  1  0  0  0
  6  8  2  0  0  0
  6 16  1  0  0  0
  7  9  2  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 19  1  0  0  0
M  END
>  <ID>
460

>  <ID_CPDBAS_original>
859

>  <Chemical name>
alpha-Methylbenzyl alcohol

>  <CAS_RN>
98-85-1

>  <TD50_Rat>
458

$$$$
9958
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.2690    1.3450    0.0000 O   0  0  0  0  0
    2.5369    0.3450    0.0000 O   0  0  0  0  0
    6.0010   -1.6550    0.0000 C   0  0  0  0  0
    4.2690    0.3450    0.0000 C   0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  0  0  0
    5.1350   -1.1550    0.0000 C   0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  0  0  0
    3.4030   -1.1550    0.0000 C   0  0  0  0  0
    4.2690   -1.6550    0.0000 C   0  0  0  0  0
    4.8059    1.6550    0.0000 H   0  0  0  0  0
    2.0000    0.0350    0.0000 H   0  0  0  0  0
    5.6910   -2.1919    0.0000 H   0  0  0  0  0
    6.5380   -1.9650    0.0000 H   0  0  0  0  0
    6.3110   -1.1181    0.0000 H   0  0  0  0  0
    5.6719    0.1550    0.0000 H   0  0  0  0  0
    2.8660   -1.4650    0.0000 H   0  0  0  0  0
    4.2690   -2.2750    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1 10  1  0  0  0
  2  5  1  0  0  0
  2 11  1  0  0  0
  3  6  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7 15  1  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
M  END
>  <ID>
461

>  <ID_CPDBAS_original>
861

>  <Chemical name>
p-Methylcatechol

>  <CAS_RN>
452-86-8

>  <TD50_Rat>
248

$$$$
1674
 OpenBabel09110715422D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.6622   -3.8830    0.0000 C   0  0  0  0  0
    2.5861   -2.3886    0.0000 C   0  0  0  0  0
    2.1810   -1.4808    0.0000 C   0  0  0  0  0
    4.6660   -2.8830    0.0000 C   0  0  0  0  0
    3.7680   -2.3552    0.0000 C   0  0  0  0  0
    2.9180   -0.8137    0.0000 C   0  0  0  0  0
    3.7841   -1.3137    0.0000 C   0  0  0  0  0
    3.7841    0.6863    0.0000 C   0  0  0  0  0
    2.9180    0.1863    0.0000 C   0  0  0  0  0
    3.8001    1.7278    0.0000 C   0  0  0  0  0
    4.6501   -0.8137    0.0000 C   0  0  0  0  0
    2.9021    2.2555    0.0000 C   0  0  0  0  0
    4.6501    0.1863    0.0000 C   0  0  0  0  0
    5.5681   -2.3622    0.0000 C   0  0  0  0  0
    5.5601   -1.3206    0.0000 C   0  0  0  0  0
    2.0080    0.6931    0.0000 C   0  0  0  0  0
    2.0000    1.7347    0.0000 C   0  0  0  0  0
    4.7520    2.2484    0.0000 C   0  0  0  0  0
    2.8937    3.3405    0.0000 C   0  0  0  0  0
    4.7688    3.3333    0.0000 C   0  0  0  0  0
    3.8333    3.8830    0.0000 C   0  0  0  0  0
    5.2822   -3.8854    0.0000 H   0  0  0  0  0
    4.6598   -4.5030    0.0000 H   0  0  0  0  0
    4.0422   -3.8806    0.0000 H   0  0  0  0  0
    1.9919   -2.5654    0.0000 H   0  0  0  0  0
    2.6841   -3.0008    0.0000 H   0  0  0  0  0
    1.8156   -0.9800    0.0000 H   0  0  0  0  0
    1.6445   -1.7916    0.0000 H   0  0  0  0  0
    5.1870    0.4963    0.0000 H   0  0  0  0  0
    6.1062   -2.6701    0.0000 H   0  0  0  0  0
    6.0934   -1.0044    0.0000 H   0  0  0  0  0
    1.4747    0.3769    0.0000 H   0  0  0  0  0
    1.4619    2.0426    0.0000 H   0  0  0  0  0
    5.2829    1.9281    0.0000 H   0  0  0  0  0
    2.3556    3.6484    0.0000 H   0  0  0  0  0
    5.3093    3.6370    0.0000 H   0  0  0  0  0
    3.8357    4.5030    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  6  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 14  1  0  0  0
  5  7  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  8 13  1  0  0  0
  9 16  1  0  0  0
 10 12  1  0  0  0
 10 18  2  0  0  0
 11 13  2  0  0  0
 11 15  1  0  0  0
 12 17  1  0  0  0
 12 19  2  0  0  0
 13 29  1  0  0  0
 14 15  2  0  0  0
 14 30  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 32  1  0  0  0
 17 33  1  0  0  0
 18 20  1  0  0  0
 18 34  1  0  0  0
 19 21  1  0  0  0
 19 35  1  0  0  0
 20 21  2  0  0  0
 20 36  1  0  0  0
 21 37  1  0  0  0
M  END
>  <ID>
462

>  <ID_CPDBAS_original>
862

>  <Chemical name>
3-Methylcholanthrene

>  <CAS_RN>
56-49-5

>  <TD50_Rat>
0.491

$$$$
7543
 OpenBabel09110715422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.1962   -0.8450    0.0000 Cl  0  0  0  0  0
    2.0000    2.1550    0.0000 Cl  0  0  0  0  0
    3.7321    3.1550    0.0000 N   0  0  0  0  0
    7.1962   -2.8450    0.0000 N   0  0  0  0  0
    3.7321   -0.8450    0.0000 C   0  0  0  0  0
    2.8660    1.6550    0.0000 C   0  0  0  0  0
    6.3301   -1.3450    0.0000 C   0  0  0  0  0
    3.7321    2.1550    0.0000 C   0  0  0  0  0
    6.3301   -2.3450    0.0000 C   0  0  0  0  0
    3.7321    0.1550    0.0000 C   0  0  0  0  0
    4.5981   -1.3450    0.0000 C   0  0  0  0  0
    2.8660    0.6550    0.0000 C   0  0  0  0  0
    5.4641   -0.8450    0.0000 C   0  0  0  0  0
    4.5981    1.6550    0.0000 C   0  0  0  0  0
    5.4641   -2.8450    0.0000 C   0  0  0  0  0
    4.5981   -2.3450    0.0000 C   0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0
    4.2690    3.4650    0.0000 H   0  0  0  0  0
    3.1951    3.4650    0.0000 H   0  0  0  0  0
    7.1962   -3.4650    0.0000 H   0  0  0  0  0
    7.7331   -2.5350    0.0000 H   0  0  0  0  0
    3.1215   -0.7373    0.0000 H   0  0  0  0  0
    3.5200   -1.4276    0.0000 H   0  0  0  0  0
    2.3291    0.3450    0.0000 H   0  0  0  0  0
    5.4641   -0.2250    0.0000 H   0  0  0  0  0
    5.1350    1.9650    0.0000 H   0  0  0  0  0
    5.4641   -3.4650    0.0000 H   0  0  0  0  0
    5.1350    0.3450    0.0000 H   0  0  0  0  0
    4.0611   -2.6550    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  2  6  1  0  0  0
  3  8  1  0  0  0
  3 18  1  0  0  0
  3 19  1  0  0  0
  4  9  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  5 22  1  0  0  0
  5 23  1  0  0  0
  6  8  2  0  0  0
  6 12  1  0  0  0
  7  9  2  0  0  0
  7 13  1  0  0  0
  8 14  1  0  0  0
  9 15  1  0  0  0
 10 12  2  0  0  0
 10 17  1  0  0  0
 11 13  2  0  0  0
 11 16  1  0  0  0
 12 24  1  0  0  0
 13 25  1  0  0  0
 14 17  2  0  0  0
 14 26  1  0  0  0
 15 16  2  0  0  0
 15 27  1  0  0  0
 16 29  1  0  0  0
 17 28  1  0  0  0
M  END
>  <ID>
463

>  <ID_CPDBAS_original>
865

>  <Chemical name>
4,4'-Methylenebis(2-chloroaniline)

>  <CAS_RN>
101-14-4

>  <TD50_Rat>
19.3

$$$$
13283
 OpenBabel09110715422D

 35 36  0  0  0  0  0  0  0  0999 V2000
    7.1962   -2.8450    0.0000 N   0  0  0  0  0
    3.7321    3.1550    0.0000 N   0  0  0  0  0
    3.7321   -0.8450    0.0000 C   0  0  0  0  0
    2.0000    2.1550    0.0000 C   0  0  0  0  0
    7.1962   -0.8450    0.0000 C   0  0  0  0  0
    6.3301   -2.3450    0.0000 C   0  0  0  0  0
    3.7321    2.1550    0.0000 C   0  0  0  0  0
    6.3301   -1.3450    0.0000 C   0  0  0  0  0
    2.8660    1.6550    0.0000 C   0  0  0  0  0
    3.7321    0.1550    0.0000 C   0  0  0  0  0
    4.5981   -1.3450    0.0000 C   0  0  0  0  0
    5.4641   -0.8450    0.0000 C   0  0  0  0  0
    2.8660    0.6550    0.0000 C   0  0  0  0  0
    5.4641   -2.8450    0.0000 C   0  0  0  0  0
    4.5981    1.6550    0.0000 C   0  0  0  0  0
    4.5981   -2.3450    0.0000 C   0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0
    7.7331   -2.5350    0.0000 H   0  0  0  0  0
    7.1962   -3.4650    0.0000 H   0  0  0  0  0
    3.1951    3.4650    0.0000 H   0  0  0  0  0
    4.2690    3.4650    0.0000 H   0  0  0  0  0
    3.1215   -0.7373    0.0000 H   0  0  0  0  0
    3.5200   -1.4276    0.0000 H   0  0  0  0  0
    7.7331   -0.5350    0.0000 H   0  0  0  0  0
    6.8862   -0.3081    0.0000 H   0  0  0  0  0
    7.5062   -1.3819    0.0000 H   0  0  0  0  0
    1.6900    1.6181    0.0000 H   0  0  0  0  0
    1.4631    2.4650    0.0000 H   0  0  0  0  0
    2.3100    2.6919    0.0000 H   0  0  0  0  0
    2.3291    0.3450    0.0000 H   0  0  0  0  0
    5.4641   -0.2250    0.0000 H   0  0  0  0  0
    5.1350    1.9650    0.0000 H   0  0  0  0  0
    5.4641   -3.4650    0.0000 H   0  0  0  0  0
    5.1350    0.3450    0.0000 H   0  0  0  0  0
    4.0611   -2.6550    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  7  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  9  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  8  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  8  2  0  0  0
  6 14  1  0  0  0
  7  9  2  0  0  0
  7 15  1  0  0  0
  8 12  1  0  0  0
  9 13  1  0  0  0
 10 13  2  0  0  0
 10 17  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 31  1  0  0  0
 13 30  1  0  0  0
 14 16  2  0  0  0
 14 33  1  0  0  0
 15 17  2  0  0  0
 15 32  1  0  0  0
 16 35  1  0  0  0
 17 34  1  0  0  0
M  END
>  <ID>
464

>  <ID_CPDBAS_original>
867

>  <Chemical name>
4,4'-Methylene-bis(2-methylaniline)

>  <CAS_RN>
838-88-0

>  <TD50_Rat>
7.38

$$$$
6344
 OpenBabel09110715422D

  5  4  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.2500    0.0000 Cl  0  0  0  0  0
    2.0000    0.2500    0.0000 Cl  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    2.4675   -0.7249    0.0000 H   0  0  0  0  0
    3.2646   -0.7249    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
M  END
>  <ID>
465

>  <ID_CPDBAS_original>
868

>  <Chemical name>
Methylene chloride

>  <CAS_RN>
75-09-2

>  <TD50_Rat>
724

$$$$
7567
 OpenBabel09110715422D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.3301    2.7500    0.0000 N   0  0  0  0  0
    2.8660   -3.2500    0.0000 N   0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0
    3.7321   -3.7500    0.0000 C   0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0
    3.7321    2.2500    0.0000 C   0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0
    2.2554    0.6423    0.0000 H   0  0  0  0  0
    2.6540    1.3326    0.0000 H   0  0  0  0  0
    1.6900   -3.2131    0.0000 H   0  0  0  0  0
    1.4631   -4.0600    0.0000 H   0  0  0  0  0
    7.5062    2.7869    0.0000 H   0  0  0  0  0
    7.7331    1.9400    0.0000 H   0  0  0  0  0
    6.8862    1.7131    0.0000 H   0  0  0  0  0
    5.7101    3.7500    0.0000 H   0  0  0  0  0
    6.3301    4.3700    0.0000 H   0  0  0  0  0
    6.9501    3.7500    0.0000 H   0  0  0  0  0
    4.0421   -3.2131    0.0000 H   0  0  0  0  0
    4.2690   -4.0600    0.0000 H   0  0  0  0  0
    3.4221   -4.2869    0.0000 H   0  0  0  0  0
    2.3100   -4.2869    0.0000 H   0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0
    6.0010    0.9400    0.0000 H   0  0  0  0  0
    4.5981    3.3700    0.0000 H   0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0
    4.2690   -0.4400    0.0000 H   0  0  0  0  0
    4.5981    0.1300    0.0000 H   0  0  0  0  0
    3.1951    2.5600    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  9  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  4 33  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8 12  2  0  0  0
  8 13  1  0  0  0
  9 14  2  0  0  0
  9 15  1  0  0  0
 10 16  2  0  0  0
 10 17  1  0  0  0
 11 18  2  0  0  0
 11 19  1  0  0  0
 12 16  1  0  0  0
 12 37  1  0  0  0
 13 17  2  0  0  0
 13 36  1  0  0  0
 14 18  1  0  0  0
 14 35  1  0  0  0
 15 19  2  0  0  0
 15 34  1  0  0  0
 16 41  1  0  0  0
 17 40  1  0  0  0
 18 39  1  0  0  0
 19 38  1  0  0  0
M  END
>  <ID>
466

>  <ID_CPDBAS_original>
869

>  <Chemical name>
4,4'-Methylenebis(N,N-dimethyl)benzenamine

>  <CAS_RN>
101-61-1

>  <TD50_Rat>
16.4

$$$$
8398
 OpenBabel09110715422D

 57 58  0  0  0  0  0  0  0  0999 V2000
    2.8660   -1.0670    0.0000 O   0  0  0  0  0
    4.5981    1.9330    0.0000 O   0  0  0  0  0
    6.3301    2.9330    0.0000 C   0  0  0  0  0
    2.8660   -3.0670    0.0000 C   0  0  0  0  0
    4.5981   -0.0670    0.0000 C   0  0  0  0  0
    6.3301    3.9330    0.0000 C   0  0  0  0  0
    7.3301    2.9330    0.0000 C   0  0  0  0  0
    5.3301    2.9330    0.0000 C   0  0  0  0  0
    2.0000   -3.5670    0.0000 C   0  0  0  0  0
    3.3660   -3.9330    0.0000 C   0  0  0  0  0
    2.3660   -2.2010    0.0000 C   0  0  0  0  0
    6.3301   -3.0670    0.0000 C   0  0  0  0  0
    8.0622   -0.0670    0.0000 C   0  0  0  0  0
    3.7321   -1.5670    0.0000 C   0  0  0  0  0
    5.4641    1.4330    0.0000 C   0  0  0  0  0
    6.3301    1.9330    0.0000 C   0  0  0  0  0
    3.7321   -2.5670    0.0000 C   0  0  0  0  0
    5.4641    0.4330    0.0000 C   0  0  0  0  0
    4.5981   -1.0670    0.0000 C   0  0  0  0  0
    5.4641   -2.5670    0.0000 C   0  0  0  0  0
    7.1962    0.4330    0.0000 C   0  0  0  0  0
    4.5981   -3.0670    0.0000 C   0  0  0  0  0
    7.1962    1.4330    0.0000 C   0  0  0  0  0
    5.4641   -1.5670    0.0000 C   0  0  0  0  0
    6.3301   -0.0670    0.0000 C   0  0  0  0  0
    2.8660   -0.4470    0.0000 H   0  0  0  0  0
    4.0611    1.6230    0.0000 H   0  0  0  0  0
    3.9875   -0.1746    0.0000 H   0  0  0  0  0
    4.3860    0.5156    0.0000 H   0  0  0  0  0
    1.8291   -2.5110    0.0000 H   0  0  0  0  0
    2.0560   -1.6640    0.0000 H   0  0  0  0  0
    2.9030   -1.8910    0.0000 H   0  0  0  0  0
    3.9030   -3.6230    0.0000 H   0  0  0  0  0
    3.6760   -4.4699    0.0000 H   0  0  0  0  0
    2.8291   -4.2430    0.0000 H   0  0  0  0  0
    2.3100   -4.1039    0.0000 H   0  0  0  0  0
    1.4631   -3.8770    0.0000 H   0  0  0  0  0
    1.6900   -3.0301    0.0000 H   0  0  0  0  0
    5.3301    2.3130    0.0000 H   0  0  0  0  0
    4.7101    2.9330    0.0000 H   0  0  0  0  0
    5.3301    3.5530    0.0000 H   0  0  0  0  0
    7.3301    3.5530    0.0000 H   0  0  0  0  0
    7.9501    2.9330    0.0000 H   0  0  0  0  0
    7.3301    2.3130    0.0000 H   0  0  0  0  0
    5.7101    3.9330    0.0000 H   0  0  0  0  0
    6.3301    4.5530    0.0000 H   0  0  0  0  0
    6.9501    3.9330    0.0000 H   0  0  0  0  0
    8.5991   -0.3770    0.0000 H   0  0  0  0  0
    7.7522   -0.6039    0.0000 H   0  0  0  0  0
    6.6401   -2.5301    0.0000 H   0  0  0  0  0
    6.8671   -3.3770    0.0000 H   0  0  0  0  0
    6.0201   -3.6039    0.0000 H   0  0  0  0  0
    8.3722    0.4699    0.0000 H   0  0  0  0  0
    7.7331    1.7430    0.0000 H   0  0  0  0  0
    4.5981   -3.6870    0.0000 H   0  0  0  0  0
    6.3301   -0.6870    0.0000 H   0  0  0  0  0
    6.0010   -1.2570    0.0000 H   0  0  0  0  0
  1 14  1  0  0  0
  1 26  1  0  0  0
  2 15  1  0  0  0
  2 27  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  3 16  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  4 17  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6 45  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 20  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 13 21  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 13 53  1  0  0  0
 14 17  1  0  0  0
 14 19  2  0  0  0
 15 16  1  0  0  0
 15 18  2  0  0  0
 16 23  2  0  0  0
 17 22  2  0  0  0
 18 25  1  0  0  0
 19 24  1  0  0  0
 20 22  1  0  0  0
 20 24  2  0  0  0
 21 23  1  0  0  0
 21 25  2  0  0  0
 22 55  1  0  0  0
 23 54  1  0  0  0
 24 57  1  0  0  0
 25 56  1  0  0  0
M  END
>  <ID>
467

>  <ID_CPDBAS_original>
870

>  <Chemical name>
Phenol, 2,2'-methylenebis[6-(1,1-dimethylethyl)-4-methyl-

>  <CAS_RN>
119-47-1

>  <TD50_Rat>
NP

$$$$
10111
 OpenBabel09110715422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.2690    0.6900    0.0000 N   0  0  0  0  0
    2.5369    0.6900    0.0000 N   0  0  0  0  0
    3.4030   -0.8100    0.0000 N   0  0  0  0  0
    2.5369   -1.3100    0.0000 C   0  0  0  0  0
    3.4030    0.1900    0.0000 C   0  0  0  0  0
    4.8059    0.3800    0.0000 H   0  0  0  0  0
    4.2690    1.3100    0.0000 H   0  0  0  0  0
    2.0000    0.3800    0.0000 H   0  0  0  0  0
    2.5369    1.3100    0.0000 H   0  0  0  0  0
    2.2269   -0.7731    0.0000 H   0  0  0  0  0
    2.0000   -1.6200    0.0000 H   0  0  0  0  0
    2.8469   -1.8469    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  2  5  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
M  END
>  <ID>
468

>  <ID_CPDBAS_original>
872

>  <Chemical name>
Methylguanidine

>  <CAS_RN>
471-29-4

>  <TD50_Rat>
NP

$$$$
11361
 OpenBabel09110715422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.2690    1.8100    0.0000 O   0  0  0  0  0
    2.5369   -1.1900    0.0000 N   0  0  0  0  0
    6.0812    0.6147    0.0000 N   0  0  0  0  0
    4.2690   -1.1900    0.0000 N   0  0  0  0  0
    3.4030    0.3100    0.0000 N   0  0  0  0  0
    6.0812   -0.9947    0.0000 N   0  0  0  0  0
    6.3919    1.5653    0.0000 C   0  0  0  0  0
    3.4030   -0.6900    0.0000 C   0  0  0  0  0
    4.2690    0.8100    0.0000 C   0  0  0  0  0
    5.1350   -0.6900    0.0000 C   0  0  0  0  0
    5.1350    0.3100    0.0000 C   0  0  0  0  0
    6.6648   -0.1900    0.0000 C   0  0  0  0  0
    2.0000   -0.8800    0.0000 H   0  0  0  0  0
    2.5369   -1.8100    0.0000 H   0  0  0  0  0
    4.2690   -1.8100    0.0000 H   0  0  0  0  0
    6.9812    1.3726    0.0000 H   0  0  0  0  0
    6.5845    2.1546    0.0000 H   0  0  0  0  0
    5.8026    1.7579    0.0000 H   0  0  0  0  0
    7.2848   -0.1900    0.0000 H   0  0  0  0  0
  1  9  2  0  0  0
  2  8  1  0  0  0
  2 13  1  0  0  0
  2 14  1  0  0  0
  3  7  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  8  1  0  0  0
  4 10  1  0  0  0
  4 15  1  0  0  0
  5  8  2  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
  6 12  2  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  9 11  1  0  0  0
 10 11  2  0  0  0
 12 19  1  0  0  0
M  END
>  <ID>
469

>  <ID_CPDBAS_original>
873

>  <Chemical name>
7-Methylguanine

>  <CAS_RN>
578-76-7

>  <TD50_Rat>
NP

$$$$
7253
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.7321    2.0000    0.0000 O   0  0  0  0  0
    3.7321   -2.0000    0.0000 O   0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    4.2690    2.3100    0.0000 H   0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0
    5.1350    0.8100    0.0000 H   0  0  0  0  0
    5.1350   -0.8100    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1 10  1  0  0  0
  2  5  1  0  0  0
  2 11  1  0  0  0
  3  6  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  6  2  0  0  0
  4  8  1  0  0  0
  5  7  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7 15  1  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
M  END
>  <ID>
470

>  <ID_CPDBAS_original>
876

>  <Chemical name>
Methylhydroquinone

>  <CAS_RN>
95-71-6

>  <TD50_Rat>
NP

$$$$
61148
 OpenBabel09110715422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.7500    0.0000 O   0  0  0  0  0
    2.0000    0.7500    0.0000 O   0  5  0  0  0
    2.8660    0.2500    0.0000 N   0  3  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    5.1350    0.5600    0.0000 H   0  0  0  0  0
    4.5981   -0.3700    0.0000 H   0  0  0  0  0
    4.1306    1.2249    0.0000 H   0  0  0  0  0
    3.3335    1.2249    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
M  END
>  <ID>
471

>  <ID_CPDBAS_original>
879

>  <Chemical name>
Methylnitramine

>  <CAS_RN>
598-57-2

>  <TD50_Rat>
17.4

$$$$
104856
 OpenBabel09110715422D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.2500    0.0000 O   0  0  0  0  0
    5.4641    3.7500    0.0000 O   0  0  0  0  0
    4.5981    2.2500    0.0000 N   0  0  0  0  0
    5.4641    2.7500    0.0000 N   0  0  0  0  0
    2.0000   -3.2500    0.0000 N   0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    3.7321    2.7500    0.0000 C   0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0
    3.7321   -2.2500    0.0000 C   0  0  0  0  0
    3.7321   -3.2500    0.0000 C   0  0  0  0  0
    2.0000    0.3700    0.0000 H   0  0  0  0  0
    2.8660   -0.1300    0.0000 H   0  0  0  0  0
    4.8101    0.6674    0.0000 H   0  0  0  0  0
    5.2087    1.3577    0.0000 H   0  0  0  0  0
    3.9441   -0.8326    0.0000 H   0  0  0  0  0
    4.3426   -0.1423    0.0000 H   0  0  0  0  0
    3.5200    1.3326    0.0000 H   0  0  0  0  0
    3.1215    0.6423    0.0000 H   0  0  0  0  0
    3.1951    3.0600    0.0000 H   0  0  0  0  0
    3.4221    2.2131    0.0000 H   0  0  0  0  0
    4.0421    3.2869    0.0000 H   0  0  0  0  0
    1.4631   -1.9400    0.0000 H   0  0  0  0  0
    2.8660   -4.3700    0.0000 H   0  0  0  0  0
    4.2690   -1.9400    0.0000 H   0  0  0  0  0
    4.2690   -3.5600    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 16  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 10  1  0  0  0
  5 12  1  0  0  0
  5 13  2  0  0  0
  6  8  1  0  0  0
  6 11  1  0  0  0
  6 17  1  0  0  0
  7  9  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 27  1  0  0  0
 13 15  1  0  0  0
 13 28  1  0  0  0
 14 15  2  0  0  0
 14 29  1  0  0  0
 15 30  1  0  0  0
M  END
>  <ID>
472

>  <ID_CPDBAS_original>
880

>  <Chemical name>
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol

>  <CAS_RN>
76014-81-8

>  <TD50_Rat>
0.103

$$$$
47289
 OpenBabel09110715422D

 28 28  0  0  0  0  0  0  0  0999 V2000
    5.4641    3.7500    0.0000 O   0  0  0  0  0
    2.0000   -0.2500    0.0000 O   0  0  0  0  0
    4.5981    2.2500    0.0000 N   0  0  0  0  0
    5.4641    2.7500    0.0000 N   0  0  0  0  0
    2.0000   -3.2500    0.0000 N   0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    2.7500    0.0000 C   0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0
    3.7321   -2.2500    0.0000 C   0  0  0  0  0
    3.7321   -3.2500    0.0000 C   0  0  0  0  0
    5.2087    1.3577    0.0000 H   0  0  0  0  0
    4.8101    0.6674    0.0000 H   0  0  0  0  0
    3.5200    1.3326    0.0000 H   0  0  0  0  0
    3.1215    0.6423    0.0000 H   0  0  0  0  0
    3.9441   -0.8326    0.0000 H   0  0  0  0  0
    4.3426   -0.1423    0.0000 H   0  0  0  0  0
    3.4221    2.2131    0.0000 H   0  0  0  0  0
    3.1951    3.0600    0.0000 H   0  0  0  0  0
    4.0421    3.2869    0.0000 H   0  0  0  0  0
    1.4631   -1.9400    0.0000 H   0  0  0  0  0
    2.8660   -4.3700    0.0000 H   0  0  0  0  0
    4.2690   -1.9400    0.0000 H   0  0  0  0  0
    4.2690   -3.5600    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2 10  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  9  1  0  0  0
  5 12  1  0  0  0
  5 13  2  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8 10  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 25  1  0  0  0
 13 15  1  0  0  0
 13 26  1  0  0  0
 14 15  2  0  0  0
 14 27  1  0  0  0
 15 28  1  0  0  0
M  END
>  <ID>
473

>  <ID_CPDBAS_original>
881

>  <Chemical name>
4-(N-Nitroso-N-methylamino)-1-(3-pyridyl)-1-butanone

>  <CAS_RN>
64091-91-4

>  <TD50_Rat>
0.0999

$$$$
36618
 OpenBabel09110715422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.0000    0.0000 O   0  0  0  0  0
    3.7321    0.0000    0.0000 N   0  0  0  0  0
    2.8660    0.5000    0.0000 N   0  0  0  0  0
    5.4641    1.0000    0.0000 N   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    3.1121   -1.0000    0.0000 H   0  0  0  0  0
    3.7321   -1.6200    0.0000 H   0  0  0  0  0
    4.3521   -1.0000    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  4  6  3  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
M  END
>  <ID>
474

>  <ID_CPDBAS_original>
884

>  <Chemical name>
Methylnitrosocyanamide

>  <CAS_RN>
33868-17-6

>  <TD50_Rat>
0.48

$$$$
13543
 OpenBabel09110715422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.4400    0.0000 O   0  0  0  0  0
    5.1350    1.0600    0.0000 O   0  0  0  0  0
    4.2690   -0.4400    0.0000 N   0  0  0  0  0
    3.4030    0.0600    0.0000 C   0  0  0  0  0
    5.1350    0.0600    0.0000 C   0  0  0  0  0
    6.0010   -0.4400    0.0000 C   0  0  0  0  0
    6.8671    0.0600    0.0000 C   0  0  0  0  0
    2.0000   -0.1300    0.0000 H   0  0  0  0  0
    4.2690   -1.0600    0.0000 H   0  0  0  0  0
    3.8015    0.5349    0.0000 H   0  0  0  0  0
    3.0044    0.5349    0.0000 H   0  0  0  0  0
    6.0010   -1.0600    0.0000 H   0  0  0  0  0
    7.4040   -0.2500    0.0000 H   0  0  0  0  0
    6.8671    0.6800    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  8  1  0  0  0
  2  5  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 12  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
M  END
>  <ID>
475

>  <ID_CPDBAS_original>
885

>  <Chemical name>
N-Methylolacrylamide

>  <CAS_RN>
924-42-5

>  <TD50_Rat>
NP

$$$$
7059
 OpenBabel09110715422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.4920    1.0347    0.0000 N   0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    6.3981    0.5208    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    5.4920   -1.0347    0.0000 C   0  0  0  0  0
    6.3981   -0.5208    0.0000 C   0  0  0  0  0
    1.6900   -0.4631    0.0000 H   0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0
    2.3100   -1.5369    0.0000 H   0  0  0  0  0
    6.9338    0.8329    0.0000 H   0  0  0  0  0
    3.7321   -1.6200    0.0000 H   0  0  0  0  0
    3.7321    1.6200    0.0000 H   0  0  0  0  0
    2.3291    0.8100    0.0000 H   0  0  0  0  0
    5.4848   -1.6546    0.0000 H   0  0  0  0  0
    6.9338   -0.8329    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  6  2  0  0  0
  2  4  1  0  0  0
  2 12  1  0  0  0
  2 13  1  0  0  0
  2 14  1  0  0  0
  3  5  2  0  0  0
  3  8  1  0  0  0
  4  7  2  0  0  0
  4  9  1  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  6 15  1  0  0  0
  7 16  1  0  0  0
  8  9  2  0  0  0
  8 17  1  0  0  0
  9 18  1  0  0  0
 10 11  2  0  0  0
 10 19  1  0  0  0
 11 20  1  0  0  0
M  END
>  <ID>
476

>  <ID_CPDBAS_original>
887

>  <Chemical name>
6-Methylquinoline

>  <CAS_RN>
91-62-3

>  <TD50_Rat>
NP

$$$$
11910
 OpenBabel09110715422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.6260   -0.5520    0.0000 N   0  0  0  0  0
    2.8660   -1.5173    0.0000 C   0  0  0  0  0
    3.7321   -0.0173    0.0000 C   0  0  0  0  0
    2.8660   -0.5173    0.0000 C   0  0  0  0  0
    3.7321    0.9827    0.0000 C   0  0  0  0  0
    5.5321   -0.0381    0.0000 C   0  0  0  0  0
    2.0000   -0.0173    0.0000 C   0  0  0  0  0
    4.6260    1.5173    0.0000 C   0  0  0  0  0
    2.8660    1.4827    0.0000 C   0  0  0  0  0
    5.5321    1.0035    0.0000 C   0  0  0  0  0
    2.0000    0.9827    0.0000 C   0  0  0  0  0
    2.2460   -1.5173    0.0000 H   0  0  0  0  0
    2.8660   -2.1373    0.0000 H   0  0  0  0  0
    3.4860   -1.5173    0.0000 H   0  0  0  0  0
    6.0678   -0.3502    0.0000 H   0  0  0  0  0
    1.4631   -0.3273    0.0000 H   0  0  0  0  0
    4.6188    2.1373    0.0000 H   0  0  0  0  0
    2.8660    2.1027    0.0000 H   0  0  0  0  0
    6.0678    1.3156    0.0000 H   0  0  0  0  0
    1.4631    1.2927    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  6  2  0  0  0
  2  4  1  0  0  0
  2 12  1  0  0  0
  2 13  1  0  0  0
  2 14  1  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  5  9  2  0  0  0
  6 10  1  0  0  0
  6 15  1  0  0  0
  7 11  2  0  0  0
  7 16  1  0  0  0
  8 10  2  0  0  0
  8 17  1  0  0  0
  9 11  1  0  0  0
  9 18  1  0  0  0
 10 19  1  0  0  0
 11 20  1  0  0  0
M  END
>  <ID>
477

>  <ID_CPDBAS_original>
888

>  <Chemical name>
8-Methylquinoline

>  <CAS_RN>
611-32-5

>  <TD50_Rat>
NP

$$$$
22047
 OpenBabel09110715422D

 44 47  0  0  0  0  0  0  0  0999 V2000
    5.8374   -2.7541    0.0000 S   0  0  0  0  0
    4.0358    2.1394    0.0000 N   0  0  0  0  0
    4.9036    0.3375    0.0000 N   0  0  0  0  0
    6.3374   -0.5635    0.0000 N   0  0  0  0  0
    3.6019    3.0404    0.0000 C   0  0  0  0  0
    2.0000   -1.4271    0.0000 C   0  0  0  0  0
    3.4725    1.3132    0.0000 C   0  0  0  0  0
    5.0330    2.0647    0.0000 C   0  0  0  0  0
    3.9064    0.4122    0.0000 C   0  0  0  0  0
    5.4669    1.1637    0.0000 C   0  0  0  0  0
    5.3374   -0.5635    0.0000 C   0  0  0  0  0
    6.7384   -2.3202    0.0000 C   0  0  0  0  0
    4.9365   -2.3202    0.0000 C   0  0  0  0  0
    6.9609   -1.3453    0.0000 C   0  0  0  0  0
    2.9544   -1.7255    0.0000 C   0  0  0  0  0
    4.7139   -1.3453    0.0000 C   0  0  0  0  0
    3.7234   -1.0230    0.0000 C   0  0  0  0  0
    4.1839   -3.0404    0.0000 C   0  0  0  0  0
    7.4909   -3.0404    0.0000 C   0  0  0  0  0
    7.9514   -1.0230    0.0000 C   0  0  0  0  0
    3.1862   -2.7410    0.0000 C   0  0  0  0  0
    8.4886   -2.7411    0.0000 C   0  0  0  0  0
    8.7204   -1.7256    0.0000 C   0  0  0  0  0
    3.0433    2.7714    0.0000 H   0  0  0  0  0
    3.3329    3.5990    0.0000 H   0  0  0  0  0
    4.1605    3.3094    0.0000 H   0  0  0  0  0
    1.8150   -2.0188    0.0000 H   0  0  0  0  0
    1.4083   -1.2420    0.0000 H   0  0  0  0  0
    2.1850   -0.8353    0.0000 H   0  0  0  0  0
    4.9713    2.6816    0.0000 H   0  0  0  0  0
    5.6298    2.2326    0.0000 H   0  0  0  0  0
    2.9691    0.9513    0.0000 H   0  0  0  0  0
    3.0286    1.7461    0.0000 H   0  0  0  0  0
    5.9703    1.5257    0.0000 H   0  0  0  0  0
    5.9107    0.7308    0.0000 H   0  0  0  0  0
    3.9681   -0.2047    0.0000 H   0  0  0  0  0
    3.3095    0.2443    0.0000 H   0  0  0  0  0
    3.5925   -0.4169    0.0000 H   0  0  0  0  0
    4.3288   -3.6432    0.0000 H   0  0  0  0  0
    7.3460   -3.6432    0.0000 H   0  0  0  0  0
    8.0824   -0.4170    0.0000 H   0  0  0  0  0
    2.7333   -3.1645    0.0000 H   0  0  0  0  0
    8.9415   -3.1645    0.0000 H   0  0  0  0  0
    9.3122   -1.5405    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  2  5  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4 11  2  0  0  0
  4 14  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6 15  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  9  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8 10  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 16  1  0  0  0
 12 14  1  0  0  0
 12 19  2  0  0  0
 13 16  2  0  0  0
 13 18  1  0  0  0
 14 20  2  0  0  0
 15 17  2  0  0  0
 15 21  1  0  0  0
 16 17  1  0  0  0
 17 38  1  0  0  0
 18 21  2  0  0  0
 18 39  1  0  0  0
 19 22  1  0  0  0
 19 40  1  0  0  0
 20 23  1  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
M  END
>  <ID>
478

>  <ID_CPDBAS_original>
891

>  <Chemical name>
Metiapine

>  <CAS_RN>
5800-19-1

>  <TD50_Rat>
NP

$$$$
4173
 OpenBabel09110715422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.8940   -1.8644    0.0000 O   0  0  0  0  0
    5.7281   -0.0638    0.0000 O   0  0  0  0  0
    6.2633    1.5835    0.0000 O   0  5  0  0  0
    5.5201    0.9143    0.0000 N   0  3  0  0  0
    3.7601    0.6356    0.0000 N   0  0  0  0  0
    3.2601    2.1744    0.0000 N   0  0  0  0  0
    2.8940   -0.8644    0.0000 C   0  0  0  0  0
    3.7601   -0.3644    0.0000 C   0  0  0  0  0
    2.0000    0.9143    0.0000 C   0  0  0  0  0
    2.9511    1.2234    0.0000 C   0  0  0  0  0
    4.5691    1.2234    0.0000 C   0  0  0  0  0
    4.2601    2.1744    0.0000 C   0  0  0  0  0
    2.3571   -2.1744    0.0000 H   0  0  0  0  0
    2.6820   -0.2818    0.0000 H   0  0  0  0  0
    2.2835   -0.9721    0.0000 H   0  0  0  0  0
    3.9721   -0.9470    0.0000 H   0  0  0  0  0
    4.3707   -0.2568    0.0000 H   0  0  0  0  0
    1.8084    1.5040    0.0000 H   0  0  0  0  0
    1.4103    0.7228    0.0000 H   0  0  0  0  0
    2.1916    0.3247    0.0000 H   0  0  0  0  0
    4.6245    2.6760    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 13  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  4 11  1  0  0  0
  5  8  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6 10  2  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 11 12  2  0  0  0
 12 21  1  0  0  0
M  END
>  <ID>
479

>  <ID_CPDBAS_original>
892

>  <Chemical name>
Metronidazole

>  <CAS_RN>
443-48-1

>  <TD50_Rat>
542

$$$$
9414
 OpenBabel09110715422D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.7321   -1.2500    0.0000 O   0  0  0  0  0
    2.0000   -1.2500    0.0000 O   0  0  0  0  0
    3.7321    2.7500    0.0000 N   0  0  0  0  0
    2.8660   -2.7500    0.0000 N   0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    1.7500    0.0000 C   0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    3.4030   -3.0600    0.0000 H   0  0  0  0  0
    2.5560    2.7131    0.0000 H   0  0  0  0  0
    2.3291    3.5600    0.0000 H   0  0  0  0  0
    3.1760    3.7869    0.0000 H   0  0  0  0  0
    4.2881    3.7869    0.0000 H   0  0  0  0  0
    4.9081    2.7131    0.0000 H   0  0  0  0  0
    5.1350    3.5600    0.0000 H   0  0  0  0  0
    1.6900   -2.7131    0.0000 H   0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0
    2.3100   -3.7869    0.0000 H   0  0  0  0  0
    5.7741    1.2131    0.0000 H   0  0  0  0  0
    1.6900    1.2131    0.0000 H   0  0  0  0  0
    1.4631    2.0600    0.0000 H   0  0  0  0  0
    2.3100    2.2869    0.0000 H   0  0  0  0  0
    5.1541    2.2869    0.0000 H   0  0  0  0  0
    6.0010    2.0600    0.0000 H   0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0
    2.3291   -0.0600    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  1 11  1  0  0  0
  2 10  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3 12  1  0  0  0
  4  7  1  0  0  0
  4 10  1  0  0  0
  4 17  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  5 23  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8 14  1  0  0  0
  8 27  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 13  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 11 15  2  0  0  0
 11 16  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 15  1  0  0  0
 14 16  2  0  0  0
 15 34  1  0  0  0
 16 33  1  0  0  0
M  END
>  <ID>
480

>  <ID_CPDBAS_original>
893

>  <Chemical name>
Mexacarbate

>  <CAS_RN>
315-18-4

>  <TD50_Rat>
NP

$$$$
7031
 OpenBabel09110715422D

 40 41  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.2500    0.0000 O   0  0  0  0  0
    6.3301    2.7500    0.0000 N   0  0  0  0  0
    2.8660   -3.2500    0.0000 N   0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0
    3.7321   -3.7500    0.0000 C   0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0
    3.7321    2.2500    0.0000 C   0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0
    7.5062    2.7869    0.0000 H   0  0  0  0  0
    7.7331    1.9400    0.0000 H   0  0  0  0  0
    6.8862    1.7131    0.0000 H   0  0  0  0  0
    5.7101    3.7500    0.0000 H   0  0  0  0  0
    6.3301    4.3700    0.0000 H   0  0  0  0  0
    6.9501    3.7500    0.0000 H   0  0  0  0  0
    4.0421   -3.2131    0.0000 H   0  0  0  0  0
    4.2690   -4.0600    0.0000 H   0  0  0  0  0
    3.4221   -4.2869    0.0000 H   0  0  0  0  0
    2.3100   -4.2869    0.0000 H   0  0  0  0  0
    1.4631   -4.0600    0.0000 H   0  0  0  0  0
    1.6900   -3.2131    0.0000 H   0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0
    6.0010    0.9400    0.0000 H   0  0  0  0  0
    4.5981    3.3700    0.0000 H   0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0
    4.2690   -0.4400    0.0000 H   0  0  0  0  0
    4.5981    0.1300    0.0000 H   0  0  0  0  0
    3.1951    2.5600    0.0000 H   0  0  0  0  0
  1  8  2  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 10  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  9 13  2  0  0  0
  9 14  1  0  0  0
 10 15  2  0  0  0
 10 16  1  0  0  0
 11 17  2  0  0  0
 11 18  1  0  0  0
 12 19  2  0  0  0
 12 20  1  0  0  0
 13 17  1  0  0  0
 13 36  1  0  0  0
 14 18  2  0  0  0
 14 35  1  0  0  0
 15 19  1  0  0  0
 15 34  1  0  0  0
 16 20  2  0  0  0
 16 33  1  0  0  0
 17 40  1  0  0  0
 18 39  1  0  0  0
 19 38  1  0  0  0
 20 37  1  0  0  0
M  END
>  <ID>
481

>  <ID_CPDBAS_original>
894

>  <Chemical name>
Michler's ketone

>  <CAS_RN>
90-94-8

>  <TD50_Rat>
5.64

$$$$
16945
 OpenBabel09110715422D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.5328   -0.4880    0.0000 Cl  0  0  0  0  0
    5.5368    0.6875    0.0000 Cl  0  0  0  0  0
    2.0420    0.4227    0.0000 Cl  0  0  0  0  0
    2.0000   -0.4530    0.0000 Cl  0  0  0  0  0
    5.3444   -1.1246    0.0000 Cl  0  0  0  0  0
    2.4026   -1.5636    0.0000 Cl  0  0  0  0  0
    5.2065    1.5925    0.0000 Cl  0  0  0  0  0
    2.4815    1.3975    0.0000 Cl  0  0  0  0  0
    4.7052   -0.4479    0.0000 Cl  0  0  0  0  0
    2.7809   -0.6227    0.0000 Cl  0  0  0  0  0
    4.1725   -2.4222    0.0000 Cl  0  0  0  0  0
    3.4337    2.4222    0.0000 Cl  0  0  0  0  0
    4.7258    0.1024    0.0000 C   0  0  0  0  0
    2.9188   -0.0582    0.0000 C   0  0  0  0  0
    3.1981   -0.9577    0.0000 C   0  0  0  0  0
    4.4464   -0.6846    0.0000 C   0  0  0  0  0
    4.4247    0.9689    0.0000 C   0  0  0  0  0
    3.1797    0.6816    0.0000 C   0  0  0  0  0
    3.9459    0.2027    0.0000 C   0  0  0  0  0
    3.9588   -1.4453    0.0000 C   0  0  0  0  0
    3.6857   -0.1970    0.0000 C   0  0  0  0  0
    3.6585    1.4478    0.0000 C   0  0  0  0  0
  1 13  1  0  0  0
  2 13  1  0  0  0
  3 14  1  0  0  0
  4 14  1  0  0  0
  5 16  1  0  0  0
  6 15  1  0  0  0
  7 17  1  0  0  0
  8 18  1  0  0  0
  9 19  1  0  0  0
 10 21  1  0  0  0
 11 20  1  0  0  0
 12 22  1  0  0  0
 13 16  1  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 20  1  0  0  0
 15 21  1  0  0  0
 16 20  1  0  0  0
 16 21  1  0  0  0
 17 19  1  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
M  END
>  <ID>
482

>  <ID_CPDBAS_original>
895

>  <Chemical name>
Mirex

>  <CAS_RN>
2385-85-5

>  <TD50_Rat>
1.77

$$$$
91632
 OpenBabel09110715422D

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.0382    0.0000 Cl  0  0  0  0  0
    5.5328   -0.0732    0.0000 Cl  0  0  0  0  0
    2.0420    0.8376    0.0000 Cl  0  0  0  0  0
    5.5368    1.1024    0.0000 Cl  0  0  0  0  0
    5.3444   -0.7098    0.0000 Cl  0  0  0  0  0
    2.4026   -1.1488    0.0000 Cl  0  0  0  0  0
    4.1725   -2.0073    0.0000 Cl  0  0  0  0  0
    4.8067    0.1087    0.0000 Cl  0  0  0  0  0
    2.4815    1.8123    0.0000 Cl  0  0  0  0  0
    5.2065    2.0073    0.0000 Cl  0  0  0  0  0
    2.7809   -0.2079    0.0000 Cl  0  0  0  0  0
    4.7258    0.5173    0.0000 C   0  0  0  0  0
    2.9188    0.3567    0.0000 C   0  0  0  0  0
    3.1981   -0.5428    0.0000 C   0  0  0  0  0
    4.4464   -0.2698    0.0000 C   0  0  0  0  0
    3.9588   -1.0304    0.0000 C   0  0  0  0  0
    3.9459    0.6176    0.0000 C   0  0  0  0  0
    4.4247    1.3838    0.0000 C   0  0  0  0  0
    3.1797    1.0964    0.0000 C   0  0  0  0  0
    3.6857    0.2178    0.0000 C   0  0  0  0  0
    3.6585    1.8626    0.0000 C   0  0  0  0  0
    3.5191    2.4667    0.0000 H   0  0  0  0  0
  1 13  1  0  0  0
  2 12  1  0  0  0
  3 13  1  0  0  0
  4 12  1  0  0  0
  5 15  1  0  0  0
  6 14  1  0  0  0
  7 16  1  0  0  0
  8 17  1  0  0  0
  9 19  1  0  0  0
 10 18  1  0  0  0
 11 20  1  0  0  0
 12 15  1  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 16  1  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 18 21  1  0  0  0
 19 21  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
M  END
>  <ID>
483

>  <ID_CPDBAS_original>
896

>  <Chemical name>
Mirex, photo-

>  <CAS_RN>
39801-14-4

>  <TD50_Rat>
1.46

$$$$
5282381
 OpenBabel09110715422D

 65 65  0  0  0  0  0  0  0  0999 V2000
    2.9511   -3.8543    0.0000 O   0  0  0  0  0
   11.7689    2.0400    0.0000 O   0  0  0  0  0
   12.2970   -2.1048    0.0000 O   0  0  0  0  0
    3.4863   -2.2070    0.0000 O   0  0  0  0  0
    9.4491   -4.1739    0.0000 O   0  0  0  0  0
   12.2689    1.1739    0.0000 C   0  0  0  0  0
   13.1350    1.6739    0.0000 C   0  0  0  0  0
    7.0826   -2.4650    0.0000 C   0  0  0  0  0
    6.3395   -3.1341    0.0000 C   0  0  0  0  0
   13.1350    2.6739    0.0000 C   0  0  0  0  0
    8.0337   -2.7740    0.0000 C   0  0  0  0  0
    5.3884   -2.8251    0.0000 C   0  0  0  0  0
   14.0010    3.1739    0.0000 C   0  0  0  0  0
    8.7768   -2.1048    0.0000 C   0  0  0  0  0
    4.6453   -3.4942    0.0000 C   0  0  0  0  0
   11.4029    0.6739    0.0000 C   0  0  0  0  0
    2.0000   -3.5453    0.0000 C   0  0  0  0  0
   12.7689    0.3079    0.0000 C   0  0  0  0  0
   14.0010    4.1739    0.0000 C   0  0  0  0  0
   11.3459   -2.4139    0.0000 C   0  0  0  0  0
   10.5369   -1.8261    0.0000 C   0  0  0  0  0
    9.7279   -2.4139    0.0000 C   0  0  0  0  0
   11.0369   -3.3649    0.0000 C   0  0  0  0  0
    3.6942   -3.1852    0.0000 C   0  0  0  0  0
   11.4029   -0.3261    0.0000 C   0  0  0  0  0
   10.5369   -0.8261    0.0000 C   0  0  0  0  0
   10.0369   -3.3649    0.0000 C   0  0  0  0  0
   11.1489    2.0400    0.0000 H   0  0  0  0  0
   12.7577   -2.5197    0.0000 H   0  0  0  0  0
   13.7455    1.7816    0.0000 H   0  0  0  0  0
   13.3470    1.0913    0.0000 H   0  0  0  0  0
    6.5940   -2.0832    0.0000 H   0  0  0  0  0
    7.3737   -1.9175    0.0000 H   0  0  0  0  0
    6.8280   -3.5158    0.0000 H   0  0  0  0  0
    6.0484   -3.6815    0.0000 H   0  0  0  0  0
   12.5244    2.5663    0.0000 H   0  0  0  0  0
   12.9229    3.2565    0.0000 H   0  0  0  0  0
    8.5222   -3.1557    0.0000 H   0  0  0  0  0
    7.7426   -3.3214    0.0000 H   0  0  0  0  0
    4.8998   -2.4434    0.0000 H   0  0  0  0  0
    5.6795   -2.2776    0.0000 H   0  0  0  0  0
   14.2130    2.5913    0.0000 H   0  0  0  0  0
   14.6116    3.2816    0.0000 H   0  0  0  0  0
    8.2882   -1.7231    0.0000 H   0  0  0  0  0
    9.0679   -1.5574    0.0000 H   0  0  0  0  0
    5.1338   -3.8759    0.0000 H   0  0  0  0  0
    4.3542   -4.0416    0.0000 H   0  0  0  0  0
   10.7923    0.5663    0.0000 H   0  0  0  0  0
   11.1909    1.2565    0.0000 H   0  0  0  0  0
    1.8084   -4.1349    0.0000 H   0  0  0  0  0
    1.4103   -3.3537    0.0000 H   0  0  0  0  0
    2.1916   -2.9556    0.0000 H   0  0  0  0  0
   12.2320   -0.0021    0.0000 H   0  0  0  0  0
   13.0789   -0.2290    0.0000 H   0  0  0  0  0
   13.3059    0.6179    0.0000 H   0  0  0  0  0
   14.6210    4.1739    0.0000 H   0  0  0  0  0
   14.0010    4.7939    0.0000 H   0  0  0  0  0
   13.3810    4.1739    0.0000 H   0  0  0  0  0
   11.4429   -1.8015    0.0000 H   0  0  0  0  0
    9.9845   -1.5446    0.0000 H   0  0  0  0  0
    9.6309   -1.8015    0.0000 H   0  0  0  0  0
   11.6433   -3.4938    0.0000 H   0  0  0  0  0
   10.9721   -3.9815    0.0000 H   0  0  0  0  0
   11.9398   -0.6361    0.0000 H   0  0  0  0  0
    9.9999   -0.5161    0.0000 H   0  0  0  0  0
  1 17  1  0  0  0
  1 24  1  0  0  0
  2  6  1  0  0  0
  2 28  1  0  0  0
 20  3  1  6  0  0
  3 29  1  0  0  0
  4 24  2  0  0  0
  5 27  2  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 18  1  0  0  0
  7 10  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 12  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 13  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 14  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 15  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 19  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 22 14  1  6  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 24  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 25  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 56  1  0  0  0
 19 57  1  0  0  0
 19 58  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 21 26  1  1  0  0
 21 60  1  0  0  0
 22 27  1  0  0  0
 22 61  1  0  0  0
 23 27  1  0  0  0
 23 62  1  0  0  0
 23 63  1  0  0  0
 25 26  2  0  0  0
 25 64  1  0  0  0
 26 65  1  0  0  0
M  END
>  <ID>
484

>  <ID_CPDBAS_original>
897

>  <Chemical name>
Misoprostol

>  <CAS_RN>
59122-46-2

>  <TD50_Rat>
NP

$$$$
5746
 OpenBabel09110715422D

 42 45  0  0  0  0  0  0  0  0999 V2000
    7.1060    1.0891    0.0000 O   0  0  0  0  0
    6.1654   -0.9906    0.0000 O   0  0  0  0  0
    7.7465   -1.6978    0.0000 O   0  0  0  0  0
    3.3768    2.8626    0.0000 O   0  0  0  0  0
    4.6338   -0.9947    0.0000 O   0  0  0  0  0
    6.3434   -2.7135    0.0000 N   0  0  0  0  0
    2.6327   -0.5873    0.0000 N   0  0  0  0  0
    5.4879    2.2647    0.0000 N   0  0  0  0  0
    7.7756    3.0080    0.0000 N   0  0  0  0  0
    6.5737   -0.0778    0.0000 C   0  0  0  0  0
    8.0195    1.4958    0.0000 C   0  0  0  0  0
    2.0000    1.3544    0.0000 C   0  0  0  0  0
    6.2970    1.6769    0.0000 C   0  0  0  0  0
    7.1060    2.2647    0.0000 C   0  0  0  0  0
    6.7970    3.2157    0.0000 C   0  0  0  0  0
    5.9873    0.7322    0.0000 C   0  0  0  0  0
    5.7970    3.2157    0.0000 C   0  0  0  0  0
    6.7518   -1.8007    0.0000 C   0  0  0  0  0
    3.6756    1.9083    0.0000 C   0  0  0  0  0
    4.3130   -0.0476    0.0000 C   0  0  0  0  0
    3.2983    0.1590    0.0000 C   0  0  0  0  0
    4.6852    1.6783    0.0000 C   0  0  0  0  0
    2.9775    1.1435    0.0000 C   0  0  0  0  0
    4.9932    0.7331    0.0000 C   0  0  0  0  0
    5.7267   -2.7772    0.0000 H   0  0  0  0  0
    6.7070   -3.2157    0.0000 H   0  0  0  0  0
    2.0257   -0.4612    0.0000 H   0  0  0  0  0
    2.8271   -1.1760    0.0000 H   0  0  0  0  0
    8.3652    3.1996    0.0000 H   0  0  0  0  0
    7.0052    0.3675    0.0000 H   0  0  0  0  0
    7.0871   -0.4254    0.0000 H   0  0  0  0  0
    7.7673    2.0622    0.0000 H   0  0  0  0  0
    8.5859    1.7480    0.0000 H   0  0  0  0  0
    8.2717    0.9294    0.0000 H   0  0  0  0  0
    1.8693    0.7483    0.0000 H   0  0  0  0  0
    1.3939    1.4851    0.0000 H   0  0  0  0  0
    2.1307    1.9604    0.0000 H   0  0  0  0  0
    7.5208    1.8039    0.0000 H   0  0  0  0  0
    6.8617    3.8323    0.0000 H   0  0  0  0  0
    6.5999    0.8279    0.0000 H   0  0  0  0  0
    5.1905    3.3446    0.0000 H   0  0  0  0  0
    5.8618    3.8323    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
 13  1  1  1  0  0
  2 10  1  0  0  0
  2 18  1  0  0  0
  3 18  2  0  0  0
  4 19  2  0  0  0
  5 20  2  0  0  0
  6 18  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7 21  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8 13  1  0  0  0
  8 17  1  0  0  0
  8 22  1  0  0  0
 14  9  1  6  0  0
 15  9  1  6  0  0
  9 29  1  0  0  0
 16 10  1  6  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 23  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 17  1  0  0  0
 15 39  1  0  0  0
 16 24  1  0  0  0
 16 40  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 19 22  1  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 23  2  0  0  0
 22 24  2  0  0  0
M  END
>  <ID>
485

>  <ID_CPDBAS_original>
898

>  <Chemical name>
Mitomycin C

>  <CAS_RN>
50-07-7

>  <TD50_Rat>
0.00102

$$$$
300
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    5.1350    0.2500    0.0000 Cl  0  0  0  0  0
    2.5369    0.7500    0.0000 O   0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0
    4.6675    1.2249    0.0000 H   0  0  0  0  0
    3.8705    1.2249    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
M  END
>  <ID>
486

>  <ID_CPDBAS_original>
901

>  <Chemical name>
Monochloroacetic acid

>  <CAS_RN>
79-11-8

>  <TD50_Rat>
NP

$$$$
9415
 OpenBabel09110715422D

 46 48  0  0  0  0  0  0  0  0999 V2000
    7.3938    0.9971    0.0000 O   0  0  0  0  0
    5.9593    2.7977    0.0000 O   0  0  0  0  0
    5.2619   -1.5663    0.0000 O   0  0  0  0  0
    4.3959    0.9337    0.0000 O   0  0  0  0  0
    4.3959    2.6658    0.0000 O   0  0  0  0  0
    5.5298    0.4337    0.0000 O   0  0  0  0  0
    2.7928   -2.2334    0.0000 N   0  0  0  0  0
    7.0859    1.6574    0.0000 C   0  0  0  0  0
    6.6196    2.4898    0.0000 C   0  0  0  0  0
    7.2619   -0.5663    0.0000 C   0  0  0  0  0
    6.3959    0.9337    0.0000 C   0  0  0  0  0
    5.8959    1.7997    0.0000 C   0  0  0  0  0
    4.3959   -2.0663    0.0000 C   0  0  0  0  0
    6.3959   -0.0663    0.0000 C   0  0  0  0  0
    3.5298   -1.5663    0.0000 C   0  0  0  0  0
    3.1979   -3.1412    0.0000 C   0  0  0  0  0
    4.1867   -3.0381    0.0000 C   0  0  0  0  0
    4.3959   -0.0663    0.0000 C   0  0  0  0  0
    2.0000   -1.0663    0.0000 C   0  0  0  0  0
    4.8959    1.7997    0.0000 C   0  0  0  0  0
    5.5298   -0.5663    0.0000 C   0  0  0  0  0
    3.5298   -0.5663    0.0000 C   0  0  0  0  0
    2.5836   -0.2616    0.0000 C   0  0  0  0  0
    7.7373    0.4809    0.0000 H   0  0  0  0  0
    5.4431    3.1412    0.0000 H   0  0  0  0  0
    7.5346    1.2296    0.0000 H   0  0  0  0  0
    7.5138    2.1062    0.0000 H   0  0  0  0  0
    6.6372    2.0853    0.0000 H   0  0  0  0  0
    7.0474    2.0411    0.0000 H   0  0  0  0  0
    7.0683    2.9177    0.0000 H   0  0  0  0  0
    6.1917    2.9385    0.0000 H   0  0  0  0  0
    7.5719   -0.0294    0.0000 H   0  0  0  0  0
    7.7988   -0.8763    0.0000 H   0  0  0  0  0
    6.9519   -1.1032    0.0000 H   0  0  0  0  0
    5.0425   -2.5374    0.0000 H   0  0  0  0  0
    6.9328    0.2437    0.0000 H   0  0  0  0  0
    3.5298   -2.3663    0.0000 H   0  0  0  0  0
    3.3267   -3.7476    0.0000 H   0  0  0  0  0
    2.6083   -3.3329    0.0000 H   0  0  0  0  0
    4.8031   -3.1042    0.0000 H   0  0  0  0  0
    4.1858   -3.6581    0.0000 H   0  0  0  0  0
    5.0064    0.0414    0.0000 H   0  0  0  0  0
    4.6079   -0.6489    0.0000 H   0  0  0  0  0
    1.5307   -1.4715    0.0000 H   0  0  0  0  0
    1.5434   -0.6469    0.0000 H   0  0  0  0  0
    2.3910    0.3278    0.0000 H   0  0  0  0  0
 11  1  1  6  0  0
  1 24  1  0  0  0
 12  2  1  6  0  0
  2 25  1  0  0  0
  3 13  1  0  0  0
  3 21  1  0  0  0
  4 18  1  0  0  0
  4 20  1  0  0  0
  5 20  2  0  0  0
  6 21  2  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  7 19  1  0  0  0
  8 11  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 12  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 14 10  1  1  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 20  1  0  0  0
 13 15  1  0  0  0
 13 17  1  0  0  0
 13 35  1  1  0  0
 14 21  1  0  0  0
 14 36  1  0  0  0
 15 22  1  0  0  0
 15 37  1  1  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 22  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 23  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 22 23  2  0  0  0
 23 46  1  0  0  0
M  END
>  <ID>
487

>  <ID_CPDBAS_original>
902

>  <Chemical name>
Monocrotaline

>  <CAS_RN>
315-22-0

>  <TD50_Rat>
0.94

$$$$
148824
 OpenBabel09110715422D

 38 41  0  0  0  0  0  0  0  0999 V2000
    4.2514    1.4920    0.0000 S   0  0  0  0  0
    6.8970   -3.1012    0.0000 O   0  0  0  0  0
    2.1810    1.2171    0.0000 O   0  0  0  0  0
    2.0000    2.9397    0.0000 O   0  5  0  0  0
    2.5878    2.1307    0.0000 N   0  3  0  0  0
    6.8970   -1.1012    0.0000 N   0  0  0  0  0
    6.0310    0.3988    0.0000 N   0  0  0  0  0
    6.8970    1.8988    0.0000 N   0  0  0  0  0
    6.0310   -2.6012    0.0000 C   0  0  0  0  0
    7.7631   -2.6012    0.0000 C   0  0  0  0  0
    6.0310   -1.6012    0.0000 C   0  0  0  0  0
    7.7631   -1.6012    0.0000 C   0  0  0  0  0
    6.0310    1.3988    0.0000 C   0  0  0  0  0
    3.5823    2.2352    0.0000 C   0  0  0  0  0
    6.8970   -0.1012    0.0000 C   0  0  0  0  0
    5.1650    1.8988    0.0000 C   0  0  0  0  0
    7.7631    1.3988    0.0000 C   0  0  0  0  0
    7.7631    0.3988    0.0000 C   0  0  0  0  0
    4.0823    3.1012    0.0000 C   0  0  0  0  0
    5.0605    2.8933    0.0000 C   0  0  0  0  0
    8.6570    1.9334    0.0000 C   0  0  0  0  0
    8.6570   -0.1359    0.0000 C   0  0  0  0  0
    9.5631    1.4196    0.0000 C   0  0  0  0  0
    9.5631    0.3780    0.0000 C   0  0  0  0  0
    5.4204   -2.4936    0.0000 H   0  0  0  0  0
    5.8190   -3.1838    0.0000 H   0  0  0  0  0
    7.9751   -3.1838    0.0000 H   0  0  0  0  0
    8.3736   -2.4936    0.0000 H   0  0  0  0  0
    5.8190   -1.0186    0.0000 H   0  0  0  0  0
    5.4204   -1.7089    0.0000 H   0  0  0  0  0
    8.3736   -1.7089    0.0000 H   0  0  0  0  0
    7.9751   -1.0186    0.0000 H   0  0  0  0  0
    3.8301    3.6676    0.0000 H   0  0  0  0  0
    5.5212    3.3082    0.0000 H   0  0  0  0  0
    8.6498    2.5534    0.0000 H   0  0  0  0  0
    8.6498   -0.7558    0.0000 H   0  0  0  0  0
   10.0988    1.7317    0.0000 H   0  0  0  0  0
   10.0988    0.0659    0.0000 H   0  0  0  0  0
  1 14  1  0  0  0
  1 16  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  5 14  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  6 15  1  0  0  0
  7 13  1  0  0  0
  7 15  2  0  0  0
  8 13  2  0  0  0
  8 17  1  0  0  0
  9 11  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 12  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 16  1  0  0  0
 14 19  2  0  0  0
 15 18  1  0  0  0
 16 20  2  0  0  0
 17 18  1  0  0  0
 17 21  2  0  0  0
 18 22  2  0  0  0
 19 20  1  0  0  0
 19 33  1  0  0  0
 20 34  1  0  0  0
 21 23  1  0  0  0
 21 35  1  0  0  0
 22 24  1  0  0  0
 22 36  1  0  0  0
 23 24  2  0  0  0
 23 37  1  0  0  0
 24 38  1  0  0  0
M  END
>  <ID>
488

>  <ID_CPDBAS_original>
908

>  <Chemical name>
4-Morpholino-2-(5-nitro-2-thienyl)quinazoline

>  <CAS_RN>
58139-48-3

>  <TD50_Rat>
5.03

$$$$
2478
 OpenBabel09110715422D

 28 27  0  0  0  0  0  0  0  0999 V2000
    8.9282    0.2500    0.0000 S   0  0  0  0  0
    2.8660   -0.2500    0.0000 S   0  0  0  0  0
    8.0622   -0.2500    0.0000 O   0  0  0  0  0
    3.7321    0.2500    0.0000 O   0  0  0  0  0
    9.4282   -0.6160    0.0000 O   0  0  0  0  0
    8.4282    1.1160    0.0000 O   0  0  0  0  0
    2.3660    0.6160    0.0000 O   0  0  0  0  0
    3.3660   -1.1160    0.0000 O   0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0
    9.7942    0.7500    0.0000 C   0  0  0  0  0
    4.9966   -0.7249    0.0000 H   0  0  0  0  0
    4.1995   -0.7249    0.0000 H   0  0  0  0  0
    6.7976    0.7249    0.0000 H   0  0  0  0  0
    7.5947    0.7249    0.0000 H   0  0  0  0  0
    6.7287   -0.7249    0.0000 H   0  0  0  0  0
    5.9316   -0.7249    0.0000 H   0  0  0  0  0
    5.0656    0.7249    0.0000 H   0  0  0  0  0
    5.8626    0.7249    0.0000 H   0  0  0  0  0
    1.6900   -0.2131    0.0000 H   0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0
    2.3100   -1.2869    0.0000 H   0  0  0  0  0
   10.1042    0.2131    0.0000 H   0  0  0  0  0
   10.3312    1.0600    0.0000 H   0  0  0  0  0
    9.4842    1.2869    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  5  2  0  0  0
  1  6  2  0  0  0
  1 14  1  0  0  0
  2  4  1  0  0  0
  2  7  2  0  0  0
  2  8  2  0  0  0
  2 13  1  0  0  0
  3  9  1  0  0  0
  4 10  1  0  0  0
  9 11  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 10 12  1  0  0  0
 10 15  1  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 11 19  1  0  0  0
 11 20  1  0  0  0
 12 21  1  0  0  0
 12 22  1  0  0  0
 13 23  1  0  0  0
 13 24  1  0  0  0
 13 25  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 14 28  1  0  0  0
M  END
>  <ID>
489

>  <ID_CPDBAS_original>
910

>  <Chemical name>
Myleran

>  <CAS_RN>
55-98-1

>  <TD50_Rat>
NP

$$$$
19592
 OpenBabel09110715422D

 45 47  0  0  0  0  0  0  0  0999 V2000
    4.5981   -1.8623    0.0000 O   0  0  0  0  0
    2.8660   -3.8623    0.0000 O   0  0  0  0  0
    2.0000   -2.3623    0.0000 O   0  0  0  0  0
    3.7321   -2.3623    0.0000 C   0  0  0  0  0
    4.2321   -3.2284    0.0000 C   0  0  0  0  0
    3.2321   -1.4963    0.0000 C   0  0  0  0  0
    4.5981    2.1377    0.0000 C   0  0  0  0  0
    3.7321    2.6377    0.0000 C   0  0  0  0  0
    3.7321    3.6377    0.0000 C   0  0  0  0  0
    4.5981    4.1377    0.0000 C   0  0  0  0  0
    2.8660   -2.8623    0.0000 C   0  0  0  0  0
    4.5981   -0.8623    0.0000 C   0  0  0  0  0
    5.4641    2.6377    0.0000 C   0  0  0  0  0
    5.4641    3.6377    0.0000 C   0  0  0  0  0
    4.5981    1.1377    0.0000 C   0  0  0  0  0
    3.7321   -0.3623    0.0000 C   0  0  0  0  0
    5.4641   -0.3623    0.0000 C   0  0  0  0  0
    3.7321    0.6377    0.0000 C   0  0  0  0  0
    5.4641    0.6377    0.0000 C   0  0  0  0  0
    6.3580    2.1030    0.0000 C   0  0  0  0  0
    6.3580    4.1723    0.0000 C   0  0  0  0  0
    7.2641    2.6169    0.0000 C   0  0  0  0  0
    7.2641    3.6585    0.0000 C   0  0  0  0  0
    2.3291   -4.1723    0.0000 H   0  0  0  0  0
    3.6951   -3.5384    0.0000 H   0  0  0  0  0
    2.6951   -1.8063    0.0000 H   0  0  0  0  0
    2.9221   -0.9594    0.0000 H   0  0  0  0  0
    4.5421   -3.7653    0.0000 H   0  0  0  0  0
    3.7690   -1.1863    0.0000 H   0  0  0  0  0
    4.7690   -2.9184    0.0000 H   0  0  0  0  0
    4.0611    1.8277    0.0000 H   0  0  0  0  0
    3.1215    2.7453    0.0000 H   0  0  0  0  0
    3.5200    2.0551    0.0000 H   0  0  0  0  0
    3.5200    4.2203    0.0000 H   0  0  0  0  0
    3.1215    3.5300    0.0000 H   0  0  0  0  0
    4.9966    4.6126    0.0000 H   0  0  0  0  0
    4.1995    4.6126    0.0000 H   0  0  0  0  0
    3.1951   -0.6723    0.0000 H   0  0  0  0  0
    6.0010   -0.6723    0.0000 H   0  0  0  0  0
    3.1951    0.9477    0.0000 H   0  0  0  0  0
    6.0010    0.9477    0.0000 H   0  0  0  0  0
    6.3509    1.4830    0.0000 H   0  0  0  0  0
    6.3509    4.7923    0.0000 H   0  0  0  0  0
    7.7998    2.3048    0.0000 H   0  0  0  0  0
    7.7998    3.9706    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1 12  1  0  0  0
  2 11  1  0  0  0
  2 24  1  0  0  0
  3 11  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 11  1  0  0  0
  5 25  1  0  0  0
  5 28  1  0  0  0
  5 30  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  7 15  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 14  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 12 16  1  0  0  0
 12 17  2  0  0  0
 13 14  1  0  0  0
 13 20  2  0  0  0
 14 21  2  0  0  0
 15 18  1  0  0  0
 15 19  2  0  0  0
 16 18  2  0  0  0
 16 38  1  0  0  0
 17 19  1  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 20 22  1  0  0  0
 20 42  1  0  0  0
 21 23  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
M  END
>  <ID>
490

>  <ID_CPDBAS_original>
911

>  <Chemical name>
Nafenopin

>  <CAS_RN>
3771-19-5

>  <TD50_Rat>
11

$$$$
4421
 OpenBabel09110715422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0
    3.4030    2.2500    0.0000 O   0  0  0  0  0
    5.1350    2.2500    0.0000 O   0  0  0  0  0
    5.1350   -0.7500    0.0000 N   0  0  0  0  0
    6.8950   -0.7847    0.0000 N   0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0
    8.6651   -0.7741    0.0000 C   0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0
    7.8010   -0.2708    0.0000 C   0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0
    7.8010    0.7708    0.0000 C   0  0  0  0  0
    6.8950    1.2847    0.0000 C   0  0  0  0  0
    2.0000    1.0600    0.0000 H   0  0  0  0  0
    5.3471   -2.3326    0.0000 H   0  0  0  0  0
    5.7456   -1.6423    0.0000 H   0  0  0  0  0
    3.7321   -2.5600    0.0000 H   0  0  0  0  0
    4.5790   -2.7869    0.0000 H   0  0  0  0  0
    3.9590   -1.7131    0.0000 H   0  0  0  0  0
    8.3531   -1.3099    0.0000 H   0  0  0  0  0
    9.2009   -1.0862    0.0000 H   0  0  0  0  0
    8.9772   -0.2384    0.0000 H   0  0  0  0  0
    3.7321   -0.5600    0.0000 H   0  0  0  0  0
    8.3368    1.0829    0.0000 H   0  0  0  0  0
    6.8878    1.9046    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  1 18  1  0  0  0
  2  9  2  0  0  0
  3 12  2  0  0  0
  4  6  1  0  0  0
  4 10  1  0  0  0
  4 15  1  0  0  0
  5 10  1  0  0  0
  5 11  2  0  0  0
  6  7  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 11  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 13  1  0  0  0
 10 14  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 13 15  2  0  0  0
 14 17  1  0  0  0
 15 27  1  0  0  0
 16 17  2  0  0  0
 16 28  1  0  0  0
 17 29  1  0  0  0
M  END
>  <ID>
491

>  <ID_CPDBAS_original>
912

>  <Chemical name>
Nalidixic acid

>  <CAS_RN>
389-08-2

>  <TD50_Rat>
201

$$$$
16720
 OpenBabel09110715422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.8660    2.0204    0.0000 N   0  0  0  0  0
    4.6144   -2.0142    0.0000 N   0  0  0  0  0
    4.6260   -1.0143    0.0000 C   0  0  0  0  0
    2.8660    1.0204    0.0000 C   0  0  0  0  0
    3.7321    0.5204    0.0000 C   0  0  0  0  0
    3.7321   -0.4796    0.0000 C   0  0  0  0  0
    5.5321   -0.5004    0.0000 C   0  0  0  0  0
    2.0000    0.5204    0.0000 C   0  0  0  0  0
    4.6260    1.0551    0.0000 C   0  0  0  0  0
    2.8660   -0.9796    0.0000 C   0  0  0  0  0
    2.0000   -0.4796    0.0000 C   0  0  0  0  0
    5.5321    0.5412    0.0000 C   0  0  0  0  0
    5.1477   -2.3304    0.0000 H   0  0  0  0  0
    4.0739   -2.3180    0.0000 H   0  0  0  0  0
    2.3291    2.3304    0.0000 H   0  0  0  0  0
    3.4030    2.3304    0.0000 H   0  0  0  0  0
    6.0678   -0.8125    0.0000 H   0  0  0  0  0
    1.4631    0.8304    0.0000 H   0  0  0  0  0
    4.6188    1.6750    0.0000 H   0  0  0  0  0
    2.8660   -1.5996    0.0000 H   0  0  0  0  0
    6.0678    0.8533    0.0000 H   0  0  0  0  0
    1.4631   -0.7896    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  2 14  1  0  0  0
  3  6  1  0  0  0
  3  7  2  0  0  0
  4  5  1  0  0  0
  4  8  2  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
  7 12  1  0  0  0
  7 17  1  0  0  0
  8 11  1  0  0  0
  8 18  1  0  0  0
  9 12  2  0  0  0
  9 19  1  0  0  0
 10 11  2  0  0  0
 10 20  1  0  0  0
 11 22  1  0  0  0
 12 21  1  0  0  0
M  END
>  <ID>
492

>  <ID_CPDBAS_original>
916

>  <Chemical name>
1,5-Naphthalenediamine

>  <CAS_RN>
2243-62-1

>  <TD50_Rat>
69.6

$$$$
7057
 OpenBabel09110715422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.7073    0.0000 N   0  0  0  0  0
    3.4030   -0.2073    0.0000 C   0  0  0  0  0
    5.1350   -0.2073    0.0000 C   0  0  0  0  0
    5.1350    0.7927    0.0000 C   0  0  0  0  0
    4.2690   -0.7073    0.0000 C   0  0  0  0  0
    3.4030    0.7927    0.0000 C   0  0  0  0  0
    4.2690    1.2927    0.0000 C   0  0  0  0  0
    6.0290   -0.7420    0.0000 C   0  0  0  0  0
    6.0290    1.3273    0.0000 C   0  0  0  0  0
    6.9350   -0.2281    0.0000 C   0  0  0  0  0
    6.9350    0.8135    0.0000 C   0  0  0  0  0
    2.0000   -0.3973    0.0000 H   0  0  0  0  0
    2.5369   -1.3273    0.0000 H   0  0  0  0  0
    4.2690   -1.3273    0.0000 H   0  0  0  0  0
    2.8660    1.1027    0.0000 H   0  0  0  0  0
    4.2690    1.9127    0.0000 H   0  0  0  0  0
    6.0218   -1.3620    0.0000 H   0  0  0  0  0
    6.0218    1.9473    0.0000 H   0  0  0  0  0
    7.4708   -0.5402    0.0000 H   0  0  0  0  0
    7.4708    1.1256    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  2  5  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  8  2  0  0  0
  4  7  1  0  0  0
  4  9  2  0  0  0
  5 14  1  0  0  0
  6  7  2  0  0  0
  6 15  1  0  0  0
  7 16  1  0  0  0
  8 10  1  0  0  0
  8 17  1  0  0  0
  9 11  1  0  0  0
  9 18  1  0  0  0
 10 11  2  0  0  0
 10 19  1  0  0  0
 11 20  1  0  0  0
M  END
>  <ID>
493

>  <ID_CPDBAS_original>
921

>  <Chemical name>
2-Naphthylamine

>  <CAS_RN>
91-59-8

>  <TD50_Rat>
61.6

$$$$
71157
 OpenBabel09110715422D

 36 37  0  0  0  0  0  0  0  0999 V2000
    5.4641   -0.1012    0.0000 O   0  0  0  0  0
    6.5856    0.5139    0.0000 O   0  0  0  0  0
    3.7321   -0.1012    0.0000 N   0  0  0  0  0
    5.4641    1.8988    0.0000 N   0  0  0  0  0
    4.5981    1.3988    0.0000 C   0  0  0  0  0
    5.4641   -1.1012    0.0000 C   0  0  0  0  0
    2.0000   -1.1012    0.0000 C   0  0  0  0  0
    5.5686    2.8933    0.0000 C   0  0  0  0  0
    6.5468    3.1012    0.0000 C   0  0  0  0  0
    7.0468    2.2352    0.0000 C   0  0  0  0  0
    4.5981    0.3988    0.0000 C   0  0  0  0  0
    6.3776    1.4920    0.0000 C   0  0  0  0  0
    3.7321   -1.1012    0.0000 C   0  0  0  0  0
    2.8660   -1.6012    0.0000 C   0  0  0  0  0
    4.5981   -1.6012    0.0000 C   0  0  0  0  0
    2.8660   -2.6012    0.0000 C   0  0  0  0  0
    4.5981   -2.6012    0.0000 C   0  0  0  0  0
    3.7321   -3.1012    0.0000 C   0  0  0  0  0
    3.1951    0.2088    0.0000 H   0  0  0  0  0
    3.9875    1.2911    0.0000 H   0  0  0  0  0
    4.3860    1.9814    0.0000 H   0  0  0  0  0
    5.7741   -1.6382    0.0000 H   0  0  0  0  0
    1.6900   -1.6382    0.0000 H   0  0  0  0  0
    1.4631   -0.7912    0.0000 H   0  0  0  0  0
    2.3100   -0.5643    0.0000 H   0  0  0  0  0
    5.1541   -0.5643    0.0000 H   0  0  0  0  0
    6.0010   -0.7912    0.0000 H   0  0  0  0  0
    5.5038    3.5099    0.0000 H   0  0  0  0  0
    4.9486    2.8933    0.0000 H   0  0  0  0  0
    7.1132    3.3534    0.0000 H   0  0  0  0  0
    6.3552    3.6909    0.0000 H   0  0  0  0  0
    7.4616    1.7744    0.0000 H   0  0  0  0  0
    7.5484    2.5996    0.0000 H   0  0  0  0  0
    5.1350   -2.9112    0.0000 H   0  0  0  0  0
    2.3291   -2.9112    0.0000 H   0  0  0  0  0
    3.7321   -3.7212    0.0000 H   0  0  0  0  0
  1 11  2  0  0  0
  2 12  2  0  0  0
  3 11  1  0  0  0
  3 13  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4 12  1  0  0  0
  5 11  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6 15  1  0  0  0
  6 22  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7 14  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 12  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 16  2  0  0  0
 15 17  1  0  0  0
 16 18  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 36  1  0  0  0
M  END
>  <ID>
494

>  <ID_CPDBAS_original>
923

>  <Chemical name>
Nefiracetam

>  <CAS_RN>
77191-36-7

>  <TD50_Rat>
NP

$$$$
89594
 OpenBabel09110715422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.9511    1.3184    0.0000 N   0  0  0  0  0
    2.8940   -1.7694    0.0000 N   0  0  0  0  0
    2.0000    1.0093    0.0000 C   0  0  0  0  0
    3.7601    0.7306    0.0000 C   0  0  0  0  0
    3.2601    2.2694    0.0000 C   0  0  0  0  0
    4.5691    1.3184    0.0000 C   0  0  0  0  0
    4.2601    2.2694    0.0000 C   0  0  0  0  0
    3.7601   -0.2694    0.0000 C   0  0  0  0  0
    2.8940   -0.7694    0.0000 C   0  0  0  0  0
    3.7601   -2.2694    0.0000 C   0  0  0  0  0
    4.6261   -0.7694    0.0000 C   0  0  0  0  0
    4.6261   -1.7694    0.0000 C   0  0  0  0  0
    2.1916    0.4197    0.0000 H   0  0  0  0  0
    1.8084    1.5990    0.0000 H   0  0  0  0  0
    1.4103    0.8178    0.0000 H   0  0  0  0  0
    4.3125    0.4491    0.0000 H   0  0  0  0  0
    3.3249    2.8860    0.0000 H   0  0  0  0  0
    2.6536    2.3983    0.0000 H   0  0  0  0  0
    4.8791    0.7814    0.0000 H   0  0  0  0  0
    5.1355    1.5705    0.0000 H   0  0  0  0  0
    4.8665    2.3983    0.0000 H   0  0  0  0  0
    4.1953    2.8860    0.0000 H   0  0  0  0  0
    2.3571   -0.4594    0.0000 H   0  0  0  0  0
    3.7601   -2.8894    0.0000 H   0  0  0  0  0
    5.1630   -0.4594    0.0000 H   0  0  0  0  0
    5.1630   -2.0794    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  2  9  1  0  0  0
  2 10  2  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  3 15  1  0  0  0
  4  6  1  0  0  0
  4  8  1  1  0  0
  4 16  1  0  0  0
  5  7  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8  9  2  0  0  0
  8 11  1  0  0  0
  9 23  1  0  0  0
 10 12  1  0  0  0
 10 24  1  0  0  0
 11 12  2  0  0  0
 11 25  1  0  0  0
 12 26  1  0  0  0
M  END
>  <ID>
495

>  <ID_CPDBAS_original>
930

>  <Chemical name>
Nicotine

>  <CAS_RN>
54-11-5

>  <TD50_Rat>
NP

$$$$
8776
 OpenBabel09110715422D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.5032   -0.6133    0.0000 S   0  0  0  0  0
    2.5352   -1.3127    0.0000 O   0  0  0  0  0
    6.7985    1.3127    0.0000 O   0  0  0  0  0
    2.0000    0.3346    0.0000 O   0  5  0  0  0
    2.7431   -0.3346    0.0000 N   0  3  0  0  0
    7.9575    0.0255    0.0000 N   0  0  0  0  0
    6.2633   -0.3346    0.0000 N   0  0  0  0  0
    5.0032    0.9255    0.0000 N   0  0  0  0  0
    8.7006    0.6947    0.0000 C   0  0  0  0  0
    9.6517    0.3857    0.0000 C   0  0  0  0  0
    7.0064    0.3346    0.0000 C   0  0  0  0  0
    5.3122   -0.0255    0.0000 C   0  0  0  0  0
    3.6942   -0.0255    0.0000 C   0  0  0  0  0
    4.0032    0.9255    0.0000 C   0  0  0  0  0
    8.0864   -0.5809    0.0000 H   0  0  0  0  0
    6.3922   -0.9410    0.0000 H   0  0  0  0  0
    8.9917    1.2421    0.0000 H   0  0  0  0  0
    8.2121    1.0764    0.0000 H   0  0  0  0  0
    9.4601   -0.2040    0.0000 H   0  0  0  0  0
   10.2413    0.1941    0.0000 H   0  0  0  0  0
    9.8433    0.9753    0.0000 H   0  0  0  0  0
    3.6388    1.4271    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  2  5  2  0  0  0
  3 11  2  0  0  0
  4  5  1  0  0  0
  5 13  1  0  0  0
  6  9  1  0  0  0
  6 11  1  0  0  0
  6 15  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  7 16  1  0  0  0
  8 12  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 13 14  2  0  0  0
 14 22  1  0  0  0
M  END
>  <ID>
496

>  <ID_CPDBAS_original>
936

>  <Chemical name>
Nithiazide

>  <CAS_RN>
139-94-6

>  <TD50_Rat>
131

$$$$
8758
 OpenBabel09110715422D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.5369    2.4050    0.0000 O   0  0  0  0  0
    6.8671    0.9050    0.0000 O   0  0  0  0  0
    3.4030   -2.0950    0.0000 O   0  0  0  0  0
    4.2690    2.4050    0.0000 O   0  0  0  0  0
    6.0010   -0.5950    0.0000 O   0  0  0  0  0
    2.5369   -0.5950    0.0000 O   0  0  0  0  0
    4.2690    0.4050    0.0000 N   0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0
    3.4030    0.9050    0.0000 C   0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  0  0  0
    3.4030    1.9050    0.0000 C   0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0
    7.4040    0.5950    0.0000 H   0  0  0  0  0
    2.8660   -2.4050    0.0000 H   0  0  0  0  0
    2.0000    2.0950    0.0000 H   0  0  0  0  0
    5.5335    1.3799    0.0000 H   0  0  0  0  0
    4.7365    1.3799    0.0000 H   0  0  0  0  0
    2.7924    1.0127    0.0000 H   0  0  0  0  0
    3.1909    0.3224    0.0000 H   0  0  0  0  0
    4.4810   -1.1776    0.0000 H   0  0  0  0  0
    4.8796   -0.4873    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  1 16  1  0  0  0
  2 13  1  0  0  0
  2 14  1  0  0  0
  3 11  1  0  0  0
  3 15  1  0  0  0
  4 12  2  0  0  0
  5 13  2  0  0  0
  6 11  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  8 11  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 12  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 13  1  0  0  0
 10 17  1  0  0  0
 10 18  1  0  0  0
M  END
>  <ID>
497

>  <ID_CPDBAS_original>
939

>  <Chemical name>
Nitrilotriacetic acid (NTA)

>  <CAS_RN>
139-13-9

>  <TD50_Rat>
1770

$$$$
15685
 OpenBabel09110715422D

 28 28  0  0  0  0  0  0  0  0999 V2000
    3.7321    1.0000    0.0000 O   0  0  0  0  0
    4.5981    2.5000    0.0000 O   0  0  0  0  0
    6.3301   -2.5000    0.0000 O   0  0  0  0  0
    6.3301    2.5000    0.0000 O   0  5  0  0  0
    5.4641    2.0000    0.0000 N   0  3  0  0  0
    7.1962   -1.0000    0.0000 N   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0
    7.7331   -0.6900    0.0000 H   0  0  0  0  0
    2.4675    0.0251    0.0000 H   0  0  0  0  0
    3.2646    0.0251    0.0000 H   0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0
    7.7522   -3.0369    0.0000 H   0  0  0  0  0
    8.5991   -2.8100    0.0000 H   0  0  0  0  0
    8.3722   -1.9631    0.0000 H   0  0  0  0  0
    6.8671    0.8100    0.0000 H   0  0  0  0  0
    4.0611   -0.8100    0.0000 H   0  0  0  0  0
    5.4641   -1.6200    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 11  1  0  0  0
  2  5  2  0  0  0
  3 10  2  0  0  0
  4  5  1  0  0  0
  5 12  1  0  0  0
  6 10  1  0  0  0
  6 13  1  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 14  1  0  0  0
 13 14  2  0  0  0
 13 16  1  0  0  0
 14 26  1  0  0  0
 15 16  2  0  0  0
 15 27  1  0  0  0
 16 28  1  0  0  0
M  END
>  <ID>
498

>  <ID_CPDBAS_original>
942

>  <Chemical name>
3-Nitro-p-acetophenetide

>  <CAS_RN>
1777-84-0

>  <TD50_Rat>
NP

$$$$
7447
 OpenBabel09110715422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.8450    0.0000 O   0  0  0  0  0
    7.1962   -0.6550    0.0000 O   0  0  0  0  0
    6.3301   -2.1550    0.0000 O   0  5  0  0  0
    6.3301   -1.1550    0.0000 N   0  3  0  0  0
    4.5981    1.8450    0.0000 N   0  0  0  0  0
    2.0000    0.3450    0.0000 C   0  0  0  0  0
    3.7321    0.3450    0.0000 C   0  0  0  0  0
    5.4641   -0.6550    0.0000 C   0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0
    3.7321   -0.6550    0.0000 C   0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0
    5.1350    2.1550    0.0000 H   0  0  0  0  0
    4.0611    2.1550    0.0000 H   0  0  0  0  0
    1.6900    0.8819    0.0000 H   0  0  0  0  0
    1.4631    0.0350    0.0000 H   0  0  0  0  0
    2.3100   -0.1919    0.0000 H   0  0  0  0  0
    6.0010    0.6550    0.0000 H   0  0  0  0  0
    3.1951   -0.9650    0.0000 H   0  0  0  0  0
    4.5981   -1.7750    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7  9  2  0  0  0
  7 11  1  0  0  0
  8 10  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 18  1  0  0  0
 11 12  2  0  0  0
 11 19  1  0  0  0
 12 20  1  0  0  0
M  END
>  <ID>
499

>  <ID_CPDBAS_original>
943

>  <Chemical name>
5-Nitro-o-anisidine

>  <CAS_RN>
99-59-2

>  <TD50_Rat>
53.9

$$$$
5353356
 OpenBabel09110715422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.5032   -0.7934    0.0000 O   0  0  0  0  0
    2.5352   -1.4928    0.0000 O   0  0  0  0  0
    8.4927    1.4928    0.0000 O   0  0  0  0  0
    2.0000    0.1545    0.0000 O   0  5  0  0  0
    2.7431   -0.5146    0.0000 N   0  3  0  0  0
    7.9575   -0.1545    0.0000 N   0  0  0  0  0
    9.6517    0.2056    0.0000 N   0  0  0  0  0
    7.0064    0.1545    0.0000 N   0  0  0  0  0
    8.7006    0.5146    0.0000 C   0  0  0  0  0
    6.2633   -0.5146    0.0000 C   0  0  0  0  0
    3.6942   -0.2056    0.0000 C   0  0  0  0  0
    5.3122   -0.2056    0.0000 C   0  0  0  0  0
    4.0032    0.7455    0.0000 C   0  0  0  0  0
    5.0032    0.7455    0.0000 C   0  0  0  0  0
    8.0864   -0.7610    0.0000 H   0  0  0  0  0
   10.1124    0.6205    0.0000 H   0  0  0  0  0
    9.7806   -0.4008    0.0000 H   0  0  0  0  0
    6.3922   -1.1211    0.0000 H   0  0  0  0  0
    3.6388    1.2470    0.0000 H   0  0  0  0  0
    5.3676    1.2470    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  1 12  1  0  0  0
  2  5  2  0  0  0
  3  9  2  0  0  0
  4  5  1  0  0  0
  5 11  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
  6 15  1  0  0  0
  7  9  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8 10  2  0  0  0
 10 12  1  0  0  0
 10 18  1  0  0  0
 11 13  2  0  0  0
 12 14  2  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 20  1  0  0  0
M  END
>  <ID>
500

>  <ID_CPDBAS_original>
944

>  <Chemical name>
Nitrofurazone

>  <CAS_RN>
59-87-0

>  <TD50_Rat>
6.98

$$$$
5485212
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    7.4223   -0.9781    0.0000 O   0  0  0  0  0
    4.5032    0.0302    0.0000 O   0  0  0  0  0
    2.5352   -0.6691    0.0000 O   0  0  0  0  0
    2.0000    0.9781    0.0000 O   0  5  0  0  0
    2.7431    0.3090    0.0000 N   0  3  0  0  0
    7.0064    0.9781    0.0000 N   0  0  0  0  0
    6.4712   -0.6691    0.0000 N   0  0  0  0  0
    6.2633    0.3090    0.0000 C   0  0  0  0  0
    3.6942    0.6180    0.0000 C   0  0  0  0  0
    5.3122    0.6180    0.0000 C   0  0  0  0  0
    4.0032    1.5691    0.0000 C   0  0  0  0  0
    5.0032    1.5691    0.0000 C   0  0  0  0  0
    7.5512   -1.5846    0.0000 H   0  0  0  0  0
    7.5961    0.7866    0.0000 H   0  0  0  0  0
    6.8775    1.5846    0.0000 H   0  0  0  0  0
    3.6388    2.0707    0.0000 H   0  0  0  0  0
    5.3676    2.0707    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 13  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  5  9  1  0  0  0
  6  8  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  7  8  2  0  0  0
  8 10  1  0  0  0
  9 11  2  0  0  0
 10 12  2  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 17  1  0  0  0
M  END
>  <ID>
501

>  <ID_CPDBAS_original>
945

>  <Chemical name>
5-Nitro-2-furamidoxime

>  <CAS_RN>
772-43-0

>  <TD50_Rat>
NP

$$$$
7097
 OpenBabel09110715422D

 26 26  0  0  0  0  0  0  0  0999 V2000
    6.4712   -1.0037    0.0000 O   0  0  0  0  0
    7.0064    0.6436    0.0000 O   0  0  0  0  0
    4.5032   -0.3043    0.0000 O   0  0  0  0  0
    2.5352   -1.0037    0.0000 O   0  0  0  0  0
    8.1654   -0.6436    0.0000 O   0  0  0  0  0
    5.8475    1.9307    0.0000 O   0  0  0  0  0
    2.0000    0.6436    0.0000 O   0  5  0  0  0
    2.7431   -0.0255    0.0000 N   0  3  0  0  0
    6.2633   -0.0255    0.0000 C   0  0  0  0  0
    7.6302   -2.2909    0.0000 C   0  0  0  0  0
    7.5417    2.2909    0.0000 C   0  0  0  0  0
    7.4223   -1.3127    0.0000 C   0  0  0  0  0
    6.7985    1.6217    0.0000 C   0  0  0  0  0
    3.6942    0.2835    0.0000 C   0  0  0  0  0
    5.3122    0.2835    0.0000 C   0  0  0  0  0
    4.0032    1.2345    0.0000 C   0  0  0  0  0
    5.0032    1.2345    0.0000 C   0  0  0  0  0
    6.1344    0.5809    0.0000 H   0  0  0  0  0
    8.0024    2.7057    0.0000 H   0  0  0  0  0
    7.1268    2.7516    0.0000 H   0  0  0  0  0
    7.0237   -2.4198    0.0000 H   0  0  0  0  0
    7.7591   -2.8973    0.0000 H   0  0  0  0  0
    8.2366   -2.1620    0.0000 H   0  0  0  0  0
    7.9565    1.8301    0.0000 H   0  0  0  0  0
    3.6388    1.7361    0.0000 H   0  0  0  0  0
    5.3676    1.7361    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  1 12  1  0  0  0
  2  9  1  0  0  0
  2 13  1  0  0  0
  3 14  1  0  0  0
  3 15  1  0  0  0
  4  8  2  0  0  0
  5 12  2  0  0  0
  6 13  2  0  0  0
  7  8  1  0  0  0
  8 14  1  0  0  0
  9 15  1  0  0  0
  9 18  1  0  0  0
 10 12  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 11 13  1  0  0  0
 11 19  1  0  0  0
 11 20  1  0  0  0
 11 24  1  0  0  0
 14 16  2  0  0  0
 15 17  2  0  0  0
 16 17  1  0  0  0
 16 25  1  0  0  0
 17 26  1  0  0  0
M  END
>  <ID>
502

>  <ID_CPDBAS_original>
946

>  <Chemical name>
5-Nitro-2-furanmethanediol diacetate

>  <CAS_RN>
92-55-7

>  <TD50_Rat>
NP

$$$$
156324
 OpenBabel09110715422D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.9405    0.2408    0.0000 O   0  0  0  0  0
    7.6651    1.4188    0.0000 O   0  0  0  0  0
    6.6495    2.8219    0.0000 O   0  5  0  0  0
    6.7523    1.8272    0.0000 N   0  3  0  0  0
    3.7321   -1.3219    0.0000 N   0  0  0  0  0
    4.6783   -2.6266    0.0000 N   0  0  0  0  0
    5.9423    1.2408    0.0000 C   0  0  0  0  0
    3.7321   -2.3219    0.0000 C   0  0  0  0  0
    4.9889   -0.0666    0.0000 C   0  0  0  0  0
    4.6783   -1.0171    0.0000 C   0  0  0  0  0
    2.8660   -0.8219    0.0000 C   0  0  0  0  0
    5.2619   -1.8219    0.0000 C   0  0  0  0  0
    4.9917    1.5514    0.0000 C   0  0  0  0  0
    2.8660   -2.8219    0.0000 C   0  0  0  0  0
    4.4025    0.7434    0.0000 C   0  0  0  0  0
    2.0000   -1.3219    0.0000 C   0  0  0  0  0
    2.0000   -2.3219    0.0000 C   0  0  0  0  0
    2.8660   -0.2019    0.0000 H   0  0  0  0  0
    5.8819   -1.8219    0.0000 H   0  0  0  0  0
    4.8012    2.1414    0.0000 H   0  0  0  0  0
    2.8660   -3.4419    0.0000 H   0  0  0  0  0
    3.7825    0.7445    0.0000 H   0  0  0  0  0
    1.4631   -1.0119    0.0000 H   0  0  0  0  0
    1.4631   -2.6319    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1  9  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6  8  2  0  0  0
  6 12  1  0  0  0
  7 13  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 15  2  0  0  0
 10 12  2  0  0  0
 11 16  2  0  0  0
 11 18  1  0  0  0
 12 19  1  0  0  0
 13 15  1  0  0  0
 13 20  1  0  0  0
 14 17  2  0  0  0
 14 21  1  0  0  0
 15 22  1  0  0  0
 16 17  1  0  0  0
 16 23  1  0  0  0
 17 24  1  0  0  0
M  END
>  <ID>
503

>  <ID_CPDBAS_original>
947

>  <Chemical name>
3-(5-Nitro-2-furyl)-imidazo(1,2-alpha) pyridine

>  <CAS_RN>
75198-31-1

>  <TD50_Rat>
13.6

$$$$
16463
 OpenBabel09110715422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.5910   -0.4442    0.0000 O   0  0  0  0  0
    4.0032    0.3648    0.0000 O   0  0  0  0  0
    2.0000    0.9558    0.0000 O   0  0  0  0  0
    7.8511   -1.7043    0.0000 O   0  0  0  0  0
    2.5352    2.6030    0.0000 O   0  5  0  0  0
    2.7431    1.6249    0.0000 N   0  3  0  0  0
    6.0910   -1.9830    0.0000 N   0  0  0  0  0
    5.2820   -1.3953    0.0000 N   0  0  0  0  0
    6.9000   -1.3953    0.0000 C   0  0  0  0  0
    5.5910   -0.4442    0.0000 C   0  0  0  0  0
    3.6942    1.3159    0.0000 C   0  0  0  0  0
    5.0032    0.3648    0.0000 C   0  0  0  0  0
    4.5032    1.9037    0.0000 C   0  0  0  0  0
    5.3122    1.3159    0.0000 C   0  0  0  0  0
    6.0910   -2.6030    0.0000 H   0  0  0  0  0
    4.5032    2.5237    0.0000 H   0  0  0  0  0
    5.9019    1.5075    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3  6  2  0  0  0
  4  9  2  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 15  1  0  0  0
  8 10  2  0  0  0
 10 12  1  0  0  0
 11 13  2  0  0  0
 12 14  2  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 17  1  0  0  0
M  END
>  <ID>
504

>  <ID_CPDBAS_original>
948

>  <Chemical name>
5-(5-Nitro-2-furyl)-1,3,4-oxadiazole-2-ol

>  <CAS_RN>
2122-86-3

>  <TD50_Rat>
8.61

$$$$
118916
 OpenBabel09110715422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.5723   -1.0920    0.0000 O   0  0  0  0  0
    4.5032   -0.4197    0.0000 O   0  0  0  0  0
    2.5352   -1.1191    0.0000 O   0  0  0  0  0
   10.7345    0.7861    0.0000 O   0  0  0  0  0
    2.0000    0.5282    0.0000 O   0  5  0  0  0
    2.7431   -0.1410    0.0000 N   0  3  0  0  0
    9.5755   -0.5011    0.0000 N   0  0  0  0  0
    6.5723   -1.0920    0.0000 N   0  0  0  0  0
    7.0723    0.4468    0.0000 N   0  0  0  0  0
    8.8324    0.1681    0.0000 C   0  0  0  0  0
   11.2697   -0.8612    0.0000 C   0  0  0  0  0
   10.5266   -0.1921    0.0000 C   0  0  0  0  0
    7.8813   -0.1410    0.0000 C   0  0  0  0  0
    6.2633   -0.1410    0.0000 C   0  0  0  0  0
    3.6942    0.1681    0.0000 C   0  0  0  0  0
    5.3122    0.1681    0.0000 C   0  0  0  0  0
    4.0032    1.1191    0.0000 C   0  0  0  0  0
    5.0032    1.1191    0.0000 C   0  0  0  0  0
    9.4466   -1.1075    0.0000 H   0  0  0  0  0
    9.3209    0.5498    0.0000 H   0  0  0  0  0
    8.5413    0.7155    0.0000 H   0  0  0  0  0
   10.8549   -1.3219    0.0000 H   0  0  0  0  0
   11.7305   -1.2761    0.0000 H   0  0  0  0  0
   11.6846   -0.4004    0.0000 H   0  0  0  0  0
    3.6388    1.6207    0.0000 H   0  0  0  0  0
    5.3676    1.6207    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 13  1  0  0  0
  2 15  1  0  0  0
  2 16  1  0  0  0
  3  6  2  0  0  0
  4 12  2  0  0  0
  5  6  1  0  0  0
  6 15  1  0  0  0
  7 10  1  0  0  0
  7 12  1  0  0  0
  7 19  1  0  0  0
  8 14  2  0  0  0
  9 13  2  0  0  0
  9 14  1  0  0  0
 10 13  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 14 16  1  0  0  0
 15 17  2  0  0  0
 16 18  2  0  0  0
 17 18  1  0  0  0
 17 25  1  0  0  0
 18 26  1  0  0  0
M  END
>  <ID>
505

>  <ID_CPDBAS_original>
949

>  <Chemical name>
N-{[3-(5-Nitro-2-furyl)-1,2,4-oxadiazole-5-yl]-methyl}acetamide

>  <CAS_RN>
36133-88-7

>  <TD50_Rat>
59.6

$$$$
17405
 OpenBabel09110715422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.4543   -0.6269    0.0000 S   0  0  0  0  0
    8.0234    0.2397    0.0000 O   0  0  0  0  0
    9.9914    0.9391    0.0000 O   0  0  0  0  0
    3.1590    1.2992    0.0000 O   0  0  0  0  0
   10.5266   -0.7082    0.0000 O   0  5  0  0  0
    9.7834   -0.0391    0.0000 N   0  3  0  0  0
    3.6942   -0.3481    0.0000 N   0  0  0  0  0
    4.9543    0.9120    0.0000 N   0  0  0  0  0
    5.9543    0.9120    0.0000 N   0  0  0  0  0
    2.0000    0.0120    0.0000 C   0  0  0  0  0
    2.9511    0.3210    0.0000 C   0  0  0  0  0
    4.6453   -0.0391    0.0000 C   0  0  0  0  0
    6.2633   -0.0391    0.0000 C   0  0  0  0  0
    8.8324   -0.3481    0.0000 C   0  0  0  0  0
    7.2143   -0.3481    0.0000 C   0  0  0  0  0
    8.5234   -1.2992    0.0000 C   0  0  0  0  0
    7.5234   -1.2992    0.0000 C   0  0  0  0  0
    3.5653   -0.9546    0.0000 H   0  0  0  0  0
    1.8084    0.6017    0.0000 H   0  0  0  0  0
    1.4103   -0.1796    0.0000 H   0  0  0  0  0
    2.1916   -0.5777    0.0000 H   0  0  0  0  0
    8.8878   -1.8008    0.0000 H   0  0  0  0  0
    7.1589   -1.8008    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  2 14  1  0  0  0
  2 15  1  0  0  0
  3  6  2  0  0  0
  4 11  2  0  0  0
  5  6  1  0  0  0
  6 14  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  8 12  2  0  0  0
  9 13  2  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 13 15  1  0  0  0
 14 16  2  0  0  0
 15 17  2  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 23  1  0  0  0
M  END
>  <ID>
506

>  <ID_CPDBAS_original>
950

>  <Chemical name>
N-[5-(5-Nitro-2-furyl)-1,3,4-thiadiazol-2-yl]acetamide

>  <CAS_RN>
2578-75-8

>  <TD50_Rat>
8.84

$$$$
107987
 OpenBabel09110715422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.5723   -1.0920    0.0000 S   0  0  0  0  0
    4.5032   -0.4197    0.0000 O   0  0  0  0  0
    2.5352   -1.1191    0.0000 O   0  0  0  0  0
    2.0000    0.5282    0.0000 O   0  5  0  0  0
    2.7431   -0.1410    0.0000 N   0  3  0  0  0
    7.0723    0.4468    0.0000 N   0  0  0  0  0
    3.6942    0.1681    0.0000 C   0  0  0  0  0
    5.3122    0.1681    0.0000 C   0  0  0  0  0
    6.2633   -0.1410    0.0000 C   0  0  0  0  0
    7.8813   -0.1410    0.0000 C   0  0  0  0  0
    6.5723   -1.0920    0.0000 C   0  0  0  0  0
    4.0032    1.1191    0.0000 C   0  0  0  0  0
    5.0032    1.1191    0.0000 C   0  0  0  0  0
    8.4710    0.0506    0.0000 H   0  0  0  0  0
    6.2079   -1.5936    0.0000 H   0  0  0  0  0
    3.6388    1.6207    0.0000 H   0  0  0  0  0
    5.3676    1.6207    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  1 11  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  6  9  1  0  0  0
  6 10  2  0  0  0
  7 12  2  0  0  0
  8  9  1  0  0  0
  8 13  2  0  0  0
  9 11  2  0  0  0
 10 14  1  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 17  1  0  0  0
M  END
>  <ID>
507

>  <ID_CPDBAS_original>
951

>  <Chemical name>
4-(5-Nitro-2-furyl)thiazole

>  <CAS_RN>
53757-28-1

>  <TD50_Rat>
7.68

$$$$
10753
 OpenBabel09110715422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.9543    0.9120    0.0000 S   0  0  0  0  0
    8.0234    0.2397    0.0000 O   0  0  0  0  0
    9.9914    0.9391    0.0000 O   0  0  0  0  0
    3.1590    1.2992    0.0000 O   0  0  0  0  0
   10.5266   -0.7082    0.0000 O   0  5  0  0  0
    9.7834   -0.0391    0.0000 N   0  3  0  0  0
    3.6942   -0.3481    0.0000 N   0  0  0  0  0
    5.4543   -0.6269    0.0000 N   0  0  0  0  0
    2.0000    0.0120    0.0000 C   0  0  0  0  0
    2.9511    0.3210    0.0000 C   0  0  0  0  0
    4.6453   -0.0391    0.0000 C   0  0  0  0  0
    8.8324   -0.3481    0.0000 C   0  0  0  0  0
    7.2143   -0.3481    0.0000 C   0  0  0  0  0
    6.2633   -0.0391    0.0000 C   0  0  0  0  0
    5.9543    0.9120    0.0000 C   0  0  0  0  0
    8.5234   -1.2992    0.0000 C   0  0  0  0  0
    7.5234   -1.2992    0.0000 C   0  0  0  0  0
    3.5653   -0.9546    0.0000 H   0  0  0  0  0
    1.8084    0.6017    0.0000 H   0  0  0  0  0
    1.4103   -0.1796    0.0000 H   0  0  0  0  0
    2.1916   -0.5777    0.0000 H   0  0  0  0  0
    6.3187    1.4136    0.0000 H   0  0  0  0  0
    8.8878   -1.8008    0.0000 H   0  0  0  0  0
    7.1589   -1.8008    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  1 15  1  0  0  0
  2 12  1  0  0  0
  2 13  1  0  0  0
  3  6  2  0  0  0
  4 10  2  0  0  0
  5  6  1  0  0  0
  6 12  1  0  0  0
  7 10  1  0  0  0
  7 11  1  0  0  0
  7 18  1  0  0  0
  8 11  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
 12 16  2  0  0  0
 13 14  1  0  0  0
 13 17  2  0  0  0
 14 15  2  0  0  0
 15 22  1  0  0  0
 16 17  1  0  0  0
 16 23  1  0  0  0
 17 24  1  0  0  0
M  END
>  <ID>
508

>  <ID_CPDBAS_original>
952

>  <Chemical name>
N-[4-(5-Nitro-2-furyl)-2-thiazolyl]acetamide

>  <CAS_RN>
531-82-8

>  <TD50_Rat>
17.8

$$$$
32486
 OpenBabel09110715422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.5929    0.9120    0.0000 S   0  0  0  0  0
    7.6620    0.2397    0.0000 O   0  0  0  0  0
    9.6299    0.9391    0.0000 O   0  0  0  0  0
    2.7976    1.2992    0.0000 O   0  0  0  0  0
   10.1652   -0.7082    0.0000 O   0  5  0  0  0
    9.4220   -0.0391    0.0000 N   0  3  0  0  0
    3.3328   -0.3481    0.0000 N   0  0  0  0  0
    5.0929   -0.6269    0.0000 N   0  0  0  0  0
    2.5897    0.3210    0.0000 C   0  0  0  0  0
    4.2839   -0.0391    0.0000 C   0  0  0  0  0
    8.4710   -0.3481    0.0000 C   0  0  0  0  0
    6.8529   -0.3481    0.0000 C   0  0  0  0  0
    5.9019   -0.0391    0.0000 C   0  0  0  0  0
    5.5929    0.9120    0.0000 C   0  0  0  0  0
    8.1620   -1.2992    0.0000 C   0  0  0  0  0
    7.1620   -1.2992    0.0000 C   0  0  0  0  0
    3.2039   -0.9546    0.0000 H   0  0  0  0  0
    2.0000    0.1294    0.0000 H   0  0  0  0  0
    5.9573    1.4136    0.0000 H   0  0  0  0  0
    8.5264   -1.8008    0.0000 H   0  0  0  0  0
    6.7975   -1.8008    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  1 14  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3  6  2  0  0  0
  4  9  2  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  7 17  1  0  0  0
  8 10  2  0  0  0
  8 13  1  0  0  0
  9 18  1  0  0  0
 11 15  2  0  0  0
 12 13  1  0  0  0
 12 16  2  0  0  0
 13 14  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 21  1  0  0  0
M  END
>  <ID>
509

>  <ID_CPDBAS_original>
953

>  <Chemical name>
N-(4-(5-Nitro-2-furyl)-2-thiazolyl)formamide

>  <CAS_RN>
24554-26-5

>  <TD50_Rat>
4.25

$$$$
148534
 OpenBabel09110715422D

 32 33  0  0  0  0  0  0  0  0999 V2000
    4.3794   -1.7820    0.0000 O   0  0  0  0  0
    3.5823   -3.7125    0.0000 O   0  0  0  0  0
    7.9480    2.2125    0.0000 O   0  0  0  0  0
    8.8141    0.7125    0.0000 O   0  0  0  0  0
    2.0000   -3.0080    0.0000 O   0  5  0  0  0
    2.9945   -2.9035    0.0000 N   0  3  0  0  0
    6.2160    2.2125    0.0000 N   0  0  0  0  0
    7.9480   -0.7875    0.0000 N   0  0  0  0  0
    7.0820    0.7125    0.0000 N   0  0  0  0  0
    5.3500    0.7125    0.0000 N   0  0  0  0  0
    6.2160   -0.7875    0.0000 N   0  0  0  0  0
    9.6801   -0.7875    0.0000 C   0  0  0  0  0
    7.0820    3.7125    0.0000 C   0  0  0  0  0
    8.8141   -0.2875    0.0000 C   0  0  0  0  0
    7.0820    2.7125    0.0000 C   0  0  0  0  0
    6.2160    1.2125    0.0000 C   0  0  0  0  0
    7.0820   -0.2875    0.0000 C   0  0  0  0  0
    5.3500   -0.2875    0.0000 C   0  0  0  0  0
    3.4013   -1.9899    0.0000 C   0  0  0  0  0
    4.4839   -0.7875    0.0000 C   0  0  0  0  0
    2.9013   -1.1239    0.0000 C   0  0  0  0  0
    3.5704   -0.3808    0.0000 C   0  0  0  0  0
    5.6790    2.5225    0.0000 H   0  0  0  0  0
    7.9480   -1.4075    0.0000 H   0  0  0  0  0
    9.9901   -0.2506    0.0000 H   0  0  0  0  0
    7.7020    3.7125    0.0000 H   0  0  0  0  0
    7.0820    4.3325    0.0000 H   0  0  0  0  0
    6.4620    3.7125    0.0000 H   0  0  0  0  0
   10.2170   -1.0975    0.0000 H   0  0  0  0  0
    9.3701   -1.3244    0.0000 H   0  0  0  0  0
    2.2847   -1.0591    0.0000 H   0  0  0  0  0
    3.4415    0.2257    0.0000 H   0  0  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  6  2  0  0  0
  3 15  2  0  0  0
  4 14  2  0  0  0
  5  6  1  0  0  0
  6 19  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  7 23  1  0  0  0
  8 14  1  0  0  0
  8 17  1  0  0  0
  8 24  1  0  0  0
  9 16  1  0  0  0
  9 17  2  0  0  0
 10 16  2  0  0  0
 10 18  1  0  0  0
 11 17  1  0  0  0
 11 18  2  0  0  0
 12 14  1  0  0  0
 12 25  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 15  1  0  0  0
 13 26  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 18 20  1  0  0  0
 19 21  2  0  0  0
 20 22  2  0  0  0
 21 22  1  0  0  0
 21 31  1  0  0  0
 22 32  1  0  0  0
M  END
>  <ID>
510

>  <ID_CPDBAS_original>
954

>  <Chemical name>
N,N'-[6-(5-Nitro-2-furyl)-S-triazine-2,4-diyl]bisacetamide

>  <CAS_RN>
51325-35-0

>  <TD50_Rat>
14.1

$$$$
5284432
 OpenBabel09110715422D

 20 19  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.2500    0.0000 O   0  0  0  0  0
    2.0000   -0.2500    0.0000 O   0  5  0  0  0
    2.8660    0.2500    0.0000 N   0  3  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    3.5200   -1.8326    0.0000 H   0  0  0  0  0
    3.1215   -1.1423    0.0000 H   0  0  0  0  0
    3.9875    1.1423    0.0000 H   0  0  0  0  0
    4.3860    1.8326    0.0000 H   0  0  0  0  0
    4.9081   -1.2131    0.0000 H   0  0  0  0  0
    5.1350   -2.0600    0.0000 H   0  0  0  0  0
    4.2881   -2.2869    0.0000 H   0  0  0  0  0
    5.7741    1.2131    0.0000 H   0  0  0  0  0
    6.0010    2.0600    0.0000 H   0  0  0  0  0
    5.1541    2.2869    0.0000 H   0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8  9  2  0  0  0
  9 20  1  0  0  0
M  END
>  <ID>
511

>  <ID_CPDBAS_original>
955

>  <Chemical name>
3-Nitro-3-hexene

>  <CAS_RN>
4812-22-0

>  <TD50_Rat>
8.66

$$$$
4338370
 OpenBabel09110715422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4030    2.0600    0.0000 O   0  0  0  0  0
    5.1350    2.0600    0.0000 O   0  5  0  0  0
    4.2690    1.5600    0.0000 N   0  3  0  0  0
    2.5369    0.5600    0.0000 N   0  0  0  0  0
    6.0010   -1.4400    0.0000 N   0  0  0  0  0
    4.2690    0.5600    0.0000 C   0  0  0  0  0
    3.4030    0.0600    0.0000 C   0  0  0  0  0
    5.1350   -0.9400    0.0000 C   0  0  0  0  0
    5.1350    0.0600    0.0000 C   0  0  0  0  0
    3.4030   -0.9400    0.0000 C   0  0  0  0  0
    4.2690   -1.4400    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 H   0  0  0  0  0
    2.5369    1.1800    0.0000 H   0  0  0  0  0
    6.0010   -2.0600    0.0000 H   0  0  0  0  0
    6.5380   -1.1300    0.0000 H   0  0  0  0  0
    5.6719    0.3700    0.0000 H   0  0  0  0  0
    2.8660   -1.2500    0.0000 H   0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  6  1  0  0  0
  4  7  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  8  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 11  1  0  0  0
  9 16  1  0  0  0
 10 11  2  0  0  0
 10 17  1  0  0  0
 11 18  1  0  0  0
M  END
>  <ID>
512

>  <ID_CPDBAS_original>
957

>  <Chemical name>
2-Nitro-p-phenylenediamine

>  <CAS_RN>
5307-14-2

>  <TD50_Rat>
NP

$$$$
5111791
 OpenBabel09110715422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.8671   -0.6550    0.0000 O   0  0  0  0  0
    6.0010   -2.1550    0.0000 O   0  5  0  0  0
    6.0010   -1.1550    0.0000 N   0  3  0  0  0
    4.2690    1.8450    0.0000 N   0  0  0  0  0
    2.5369    0.8450    0.0000 N   0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  0  0  0
    4.2690    0.8450    0.0000 C   0  0  0  0  0
    3.4030    0.3450    0.0000 C   0  0  0  0  0
    5.1350    0.3450    0.0000 C   0  0  0  0  0
    4.2690   -1.1550    0.0000 C   0  0  0  0  0
    3.4030   -0.6550    0.0000 C   0  0  0  0  0
    4.8059    2.1550    0.0000 H   0  0  0  0  0
    3.7321    2.1550    0.0000 H   0  0  0  0  0
    2.0000    0.5350    0.0000 H   0  0  0  0  0
    2.5369    1.4650    0.0000 H   0  0  0  0  0
    5.6719    0.6550    0.0000 H   0  0  0  0  0
    4.2690   -1.7750    0.0000 H   0  0  0  0  0
    2.8660   -0.9650    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  6  1  0  0  0
  4  7  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  8  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6  9  2  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 11  1  0  0  0
  9 16  1  0  0  0
 10 11  2  0  0  0
 10 17  1  0  0  0
 11 18  1  0  0  0
M  END
>  <ID>
513

>  <ID_CPDBAS_original>
958

>  <Chemical name>
4-Nitro-o-phenylenediamine

>  <CAS_RN>
99-56-9

>  <TD50_Rat>
NP

$$$$
7444
 OpenBabel09110715422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.3301   -0.6550    0.0000 O   0  0  0  0  0
    5.4641   -2.1550    0.0000 O   0  5  0  0  0
    5.4641   -1.1550    0.0000 N   0  3  0  0  0
    3.7321    1.8450    0.0000 N   0  0  0  0  0
    2.0000    0.8450    0.0000 C   0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0
    3.7321    0.8450    0.0000 C   0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0
    3.7321   -1.1550    0.0000 C   0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0
    4.2690    2.1550    0.0000 H   0  0  0  0  0
    3.1951    2.1550    0.0000 H   0  0  0  0  0
    2.3100    1.3819    0.0000 H   0  0  0  0  0
    1.4631    1.1550    0.0000 H   0  0  0  0  0
    1.6900    0.3081    0.0000 H   0  0  0  0  0
    5.1350    0.6550    0.0000 H   0  0  0  0  0
    3.7321   -1.7750    0.0000 H   0  0  0  0  0
    2.3291   -0.9650    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  6  1  0  0  0
  4  7  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  8  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6  9  2  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 11  1  0  0  0
  9 17  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 19  1  0  0  0
M  END
>  <ID>
514

>  <ID_CPDBAS_original>
959

>  <Chemical name>
5-Nitro-o-toluidine

>  <CAS_RN>
99-55-8

>  <TD50_Rat>
NP

$$$$
11769
 OpenBabel09110715422D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.8000   -2.2874    0.0000 O   0  0  0  0  0
    5.5321   -2.2874    0.0000 O   0  5  0  0  0
    4.6660   -1.7874    0.0000 N   0  3  0  0  0
    4.4568    2.1844    0.0000 C   0  0  0  0  0
    3.4681    2.2874    0.0000 C   0  0  0  0  0
    4.6660   -0.7874    0.0000 C   0  0  0  0  0
    4.6660    1.2126    0.0000 C   0  0  0  0  0
    2.9061    1.2472    0.0000 C   0  0  0  0  0
    3.8000    0.7126    0.0000 C   0  0  0  0  0
    3.8000   -0.2874    0.0000 C   0  0  0  0  0
    5.5321   -0.2874    0.0000 C   0  0  0  0  0
    5.5321    0.7126    0.0000 C   0  0  0  0  0
    2.0000    0.7334    0.0000 C   0  0  0  0  0
    2.9061   -0.8221    0.0000 C   0  0  0  0  0
    2.0000   -0.3083    0.0000 C   0  0  0  0  0
    5.0733    2.2504    0.0000 H   0  0  0  0  0
    4.4559    2.8044    0.0000 H   0  0  0  0  0
    3.6121    2.8905    0.0000 H   0  0  0  0  0
    2.8889    2.5087    0.0000 H   0  0  0  0  0
    6.0690   -0.5974    0.0000 H   0  0  0  0  0
    6.0690    1.0226    0.0000 H   0  0  0  0  0
    1.4643    1.0454    0.0000 H   0  0  0  0  0
    2.9132   -1.4421    0.0000 H   0  0  0  0  0
    1.4643   -0.6203    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5  8  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6 10  1  0  0  0
  6 11  2  0  0  0
  7  9  1  0  0  0
  7 12  2  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 14  2  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 12 21  1  0  0  0
 13 15  2  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 15 24  1  0  0  0
M  END
>  <ID>
515

>  <ID_CPDBAS_original>
960

>  <Chemical name>
5-Nitroacenaphthene

>  <CAS_RN>
602-87-9

>  <TD50_Rat>
8.67

$$$$
7475
 OpenBabel09110715422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.0000    2.4050    0.0000 O   0  0  0  0  0
    3.7321    2.4050    0.0000 O   0  5  0  0  0
    2.8660    1.9050    0.0000 N   0  3  0  0  0
    2.8660   -2.0950    0.0000 N   0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0
    2.8660   -1.0950    0.0000 C   0  0  0  0  0
    3.7321    0.4050    0.0000 C   0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0
    3.7321   -0.5950    0.0000 C   0  0  0  0  0
    2.0000   -0.5950    0.0000 C   0  0  0  0  0
    2.3291   -2.4050    0.0000 H   0  0  0  0  0
    3.4030   -2.4050    0.0000 H   0  0  0  0  0
    4.2690    0.7150    0.0000 H   0  0  0  0  0
    1.4631    0.7150    0.0000 H   0  0  0  0  0
    4.2690   -0.9050    0.0000 H   0  0  0  0  0
    1.4631   -0.9050    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  7  1  0  0  0
  5  8  2  0  0  0
  6  9  1  0  0  0
  6 10  2  0  0  0
  7  9  2  0  0  0
  7 13  1  0  0  0
  8 10  1  0  0  0
  8 14  1  0  0  0
  9 15  1  0  0  0
 10 16  1  0  0  0
M  END
>  <ID>
516

>  <ID_CPDBAS_original>
961

>  <Chemical name>
p-Nitroaniline

>  <CAS_RN>
100-01-6

>  <TD50_Rat>
NP

$$$$
7048
 OpenBabel09110715422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.2500    0.0000 O   0  0  0  0  0
    3.7321    1.7500    0.0000 O   0  0  0  0  0
    5.4641    1.7500    0.0000 O   0  5  0  0  0
    4.5981    1.2500    0.0000 N   0  3  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0
    3.1951   -1.5600    0.0000 H   0  0  0  0  0
    6.0010    0.0600    0.0000 H   0  0  0  0  0
    4.5981   -2.3700    0.0000 H   0  0  0  0  0
    6.0010   -1.5600    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  6  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  4  7  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  7  9  2  0  0  0
  8 10  1  0  0  0
  8 15  1  0  0  0
  9 11  1  0  0  0
  9 16  1  0  0  0
 10 11  2  0  0  0
 10 17  1  0  0  0
 11 18  1  0  0  0
M  END
>  <ID>
517

>  <ID_CPDBAS_original>
962

>  <Chemical name>
o-Nitroanisole

>  <CAS_RN>
91-23-6

>  <TD50_Rat>
15.6

$$$$
12076
 OpenBabel09110715422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.3450    0.0000 O   0  0  0  0  0
    7.7331   -0.6550    0.0000 O   0  0  0  0  0
    3.4030    1.8450    0.0000 O   0  0  0  0  0
    6.8671   -2.1550    0.0000 O   0  5  0  0  0
    6.8671   -1.1550    0.0000 N   0  3  0  0  0
    5.1350    1.8450    0.0000 N   0  0  0  0  0
    3.4030    0.8450    0.0000 C   0  0  0  0  0
    6.0010   -0.6550    0.0000 C   0  0  0  0  0
    5.1350    0.8450    0.0000 C   0  0  0  0  0
    4.2690    0.3450    0.0000 C   0  0  0  0  0
    6.0010    0.3450    0.0000 C   0  0  0  0  0
    5.1350   -1.1550    0.0000 C   0  0  0  0  0
    4.2690   -0.6550    0.0000 C   0  0  0  0  0
    2.0000    0.6550    0.0000 H   0  0  0  0  0
    5.6719    2.1550    0.0000 H   0  0  0  0  0
    4.5981    2.1550    0.0000 H   0  0  0  0  0
    6.5380    0.6550    0.0000 H   0  0  0  0  0
    5.1350   -1.7750    0.0000 H   0  0  0  0  0
    3.7321   -0.9650    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 14  1  0  0  0
  2  5  2  0  0  0
  3  7  2  0  0  0
  4  5  1  0  0  0
  5  8  1  0  0  0
  6  9  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7 10  1  0  0  0
  8 11  2  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 13  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 19  1  0  0  0
M  END
>  <ID>
518

>  <ID_CPDBAS_original>
963

>  <Chemical name>
4-Nitroanthranilic acid

>  <CAS_RN>
619-17-0

>  <TD50_Rat>
NP

$$$$
7416
 OpenBabel09110715422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.7500    0.0000 O   0  0  0  0  0
    3.7321    1.7500    0.0000 O   0  5  0  0  0
    2.8660    1.2500    0.0000 N   0  3  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  6  8  2  0  0  0
  6 11  1  0  0  0
  7  9  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 14  1  0  0  0
M  END
>  <ID>
519

>  <ID_CPDBAS_original>
964

>  <Chemical name>
Nitrobenzene

>  <CAS_RN>
98-95-3

>  <TD50_Rat>
25.5

$$$$
7195
 OpenBabel09110715422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.5000    0.0000 O   0  0  0  0  0
    2.0000   -0.0000    0.0000 O   0  5  0  0  0
    2.8660    0.5000    0.0000 N   0  3  0  0  0
    6.4103    0.3047    0.0000 N   0  0  0  0  0
    6.4103   -1.3047    0.0000 N   0  0  0  0  0
    3.7321    0.0000    0.0000 C   0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0
    6.9939   -0.5000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0
    6.6029    0.8941    0.0000 H   0  0  0  0  0
    7.6139   -0.5000    0.0000 H   0  0  0  0  0
    4.5981    1.1200    0.0000 H   0  0  0  0  0
    3.1951   -1.3100    0.0000 H   0  0  0  0  0
    4.5981   -2.1200    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  6  1  0  0  0
  4  7  1  0  0  0
  4  9  1  0  0  0
  4 13  1  0  0  0
  5  8  1  0  0  0
  5  9  2  0  0  0
  6 10  2  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8 12  1  0  0  0
  9 14  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 17  1  0  0  0
M  END
>  <ID>
520

>  <ID_CPDBAS_original>
965

>  <Chemical name>
6-Nitrobenzimidazole

>  <CAS_RN>
94-52-0

>  <TD50_Rat>
NP

$$$$
6108
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.7321    2.1900    0.0000 O   0  0  0  0  0
    3.7321   -2.8100    0.0000 O   0  0  0  0  0
    2.0000    2.1900    0.0000 O   0  0  0  0  0
    2.0000   -2.8100    0.0000 O   0  5  0  0  0
    2.8660   -2.3100    0.0000 N   0  3  0  0  0
    2.8660    1.6900    0.0000 C   0  0  0  0  0
    2.8660   -1.3100    0.0000 C   0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0
    3.7321   -0.8100    0.0000 C   0  0  0  0  0
    3.7321    0.1900    0.0000 C   0  0  0  0  0
    2.0000    0.1900    0.0000 C   0  0  0  0  0
    3.7321    2.8100    0.0000 H   0  0  0  0  0
    1.4631   -1.1200    0.0000 H   0  0  0  0  0
    4.2690   -1.1200    0.0000 H   0  0  0  0  0
    1.4631    0.5000    0.0000 H   0  0  0  0  0
    4.2690    0.5000    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 13  1  0  0  0
  2  5  2  0  0  0
  3  6  2  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  6  8  1  0  0  0
  7  9  1  0  0  0
  7 10  2  0  0  0
  8 11  2  0  0  0
  8 12  1  0  0  0
  9 12  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 17  1  0  0  0
 12 16  1  0  0  0
M  END
>  <ID>
521

>  <ID_CPDBAS_original>
966

>  <Chemical name>
p-Nitrobenzoic acid

>  <CAS_RN>
62-23-7

>  <TD50_Rat>
287

$$$$
12302
 OpenBabel09110715422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.7500    0.0000 O   0  0  0  0  0
    2.0000    0.7500    0.0000 O   0  5  0  0  0
    2.8660    0.2500    0.0000 N   0  3  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0
    4.1306    1.2249    0.0000 H   0  0  0  0  0
    3.3335    1.2249    0.0000 H   0  0  0  0  0
    4.1995   -0.2249    0.0000 H   0  0  0  0  0
    4.9966   -0.2249    0.0000 H   0  0  0  0  0
    5.8626    1.2249    0.0000 H   0  0  0  0  0
    5.0656    1.2249    0.0000 H   0  0  0  0  0
    6.0201   -0.2869    0.0000 H   0  0  0  0  0
    6.8671   -0.0600    0.0000 H   0  0  0  0  0
    6.6401    0.7869    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
M  END
>  <ID>
522

>  <ID_CPDBAS_original>
967

>  <Chemical name>
1-Nitrobutane

>  <CAS_RN>
627-05-4

>  <TD50_Rat>
NP

$$$$
11749
 OpenBabel09110715422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.2500    0.0000 O   0  0  0  0  0
    5.4641   -0.2500    0.0000 O   0  5  0  0  0
    4.5981    0.2500    0.0000 N   0  3  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.3700    0.0000 H   0  0  0  0  0
    3.2646    0.7249    0.0000 H   0  0  0  0  0
    2.4675    0.7249    0.0000 H   0  0  0  0  0
    3.1121   -1.2500    0.0000 H   0  0  0  0  0
    3.7321   -1.8700    0.0000 H   0  0  0  0  0
    4.3521   -1.2500    0.0000 H   0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
M  END
>  <ID>
523

>  <ID_CPDBAS_original>
968

>  <Chemical name>
2-Nitrobutane

>  <CAS_RN>
600-24-8

>  <TD50_Rat>
286

$$$$
6587
 OpenBabel09110715422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.7500    0.0000 O   0  0  0  0  0
    2.0000    0.7500    0.0000 O   0  5  0  0  0
    2.8660    0.2500    0.0000 N   0  3  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    4.1306    1.2249    0.0000 H   0  0  0  0  0
    3.3335    1.2249    0.0000 H   0  0  0  0  0
    4.2881   -0.2869    0.0000 H   0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0
    4.9081    0.7869    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
M  END
>  <ID>
524

>  <ID_CPDBAS_original>
969

>  <Chemical name>
Nitroethane

>  <CAS_RN>
79-24-3

>  <TD50_Rat>
NP

$$$$
15787
 OpenBabel09110715422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.5000    0.0000 Cl  0  0  0  0  0
    3.7321   -3.5000    0.0000 Cl  0  0  0  0  0
    3.7321    0.5000    0.0000 O   0  0  0  0  0
    8.0622    2.0000    0.0000 O   0  0  0  0  0
    7.1962    3.5000    0.0000 O   0  5  0  0  0
    7.1962    2.5000    0.0000 N   0  3  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    3.7321   -2.5000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0
    2.3291   -2.3100    0.0000 H   0  0  0  0  0
    5.1350   -2.3100    0.0000 H   0  0  0  0  0
    5.1350   -0.6900    0.0000 H   0  0  0  0  0
    5.4641   -0.1200    0.0000 H   0  0  0  0  0
    4.0611    2.3100    0.0000 H   0  0  0  0  0
    6.8671    0.6900    0.0000 H   0  0  0  0  0
    5.4641    3.1200    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  2  8  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  4  6  2  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  7  9  2  0  0  0
  7 12  1  0  0  0
  8 12  2  0  0  0
  8 13  1  0  0  0
  9 14  1  0  0  0
 10 15  1  0  0  0
 10 16  2  0  0  0
 11 17  2  0  0  0
 11 18  1  0  0  0
 12 19  1  0  0  0
 13 14  2  0  0  0
 13 20  1  0  0  0
 14 21  1  0  0  0
 15 18  2  0  0  0
 15 22  1  0  0  0
 16 17  1  0  0  0
 16 23  1  0  0  0
 17 25  1  0  0  0
 18 24  1  0  0  0
M  END
>  <ID>
525

>  <ID_CPDBAS_original>
970

>  <Chemical name>
Nitrofen

>  <CAS_RN>
1836-75-5

>  <TD50_Rat>
420

$$$$
11831
 OpenBabel09110715422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.3374    1.1816    0.0000 O   0  0  0  0  0
    8.7040   -0.5112    0.0000 O   0  5  0  0  0
    8.0321    0.2294    0.0000 N   0  3  0  0  0
    4.5274    1.1419    0.0000 C   0  0  0  0  0
    7.0547    0.0177    0.0000 C   0  0  0  0  0
    5.3364    0.5542    0.0000 C   0  0  0  0  0
    3.7183    0.5542    0.0000 C   0  0  0  0  0
    5.0274   -0.3969    0.0000 C   0  0  0  0  0
    4.0274   -0.3969    0.0000 C   0  0  0  0  0
    6.3518    0.7864    0.0000 C   0  0  0  0  0
    6.7328   -0.9729    0.0000 C   0  0  0  0  0
    2.7029    0.7864    0.0000 C   0  0  0  0  0
    5.7123   -1.1816    0.0000 C   0  0  0  0  0
    3.3424   -1.1816    0.0000 C   0  0  0  0  0
    2.0000    0.0177    0.0000 C   0  0  0  0  0
    2.3219   -0.9729    0.0000 C   0  0  0  0  0
    4.9422    1.6027    0.0000 H   0  0  0  0  0
    4.1125    1.6027    0.0000 H   0  0  0  0  0
    6.5365    1.3782    0.0000 H   0  0  0  0  0
    7.1459   -1.4353    0.0000 H   0  0  0  0  0
    2.5182    1.3782    0.0000 H   0  0  0  0  0
    5.5139   -1.7690    0.0000 H   0  0  0  0  0
    3.5408   -1.7690    0.0000 H   0  0  0  0  0
    1.3940    0.1490    0.0000 H   0  0  0  0  0
    1.9088   -1.4353    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4 17  1  0  0  0
  4 18  1  0  0  0
  5 10  2  0  0  0
  5 11  1  0  0  0
  6  8  2  0  0  0
  6 10  1  0  0  0
  7  9  1  0  0  0
  7 12  2  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 14  2  0  0  0
 10 19  1  0  0  0
 11 13  2  0  0  0
 11 20  1  0  0  0
 12 15  1  0  0  0
 12 21  1  0  0  0
 13 22  1  0  0  0
 14 16  1  0  0  0
 14 23  1  0  0  0
 15 16  2  0  0  0
 15 24  1  0  0  0
 16 25  1  0  0  0
M  END
>  <ID>
526

>  <ID_CPDBAS_original>
971

>  <Chemical name>
2-Nitrofluorene

>  <CAS_RN>
607-57-8

>  <TD50_Rat>
0.285

$$$$
5353830
 OpenBabel09110715422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.8171    1.3810    0.0000 O   0  0  0  0  0
    2.5438    3.0366    0.0000 O   0  0  0  0  0
    2.0000   -1.9855    0.0000 O   0  0  0  0  0
    4.8479   -4.0546    0.0000 O   0  0  0  0  0
    3.9451    4.0546    0.0000 O   0  5  0  0  0
    3.5383    3.1411    0.0000 N   0  3  0  0  0
    3.7601   -1.7068    0.0000 N   0  0  0  0  0
    3.2601   -3.2456    0.0000 N   0  0  0  0  0
    3.7601   -0.7068    0.0000 N   0  0  0  0  0
    4.5691   -2.2946    0.0000 C   0  0  0  0  0
    4.6261   -0.2068    0.0000 C   0  0  0  0  0
    2.9511   -2.2946    0.0000 C   0  0  0  0  0
    4.2601   -3.2456    0.0000 C   0  0  0  0  0
    4.1261    2.3321    0.0000 C   0  0  0  0  0
    4.6261    0.7932    0.0000 C   0  0  0  0  0
    5.1261    2.3321    0.0000 C   0  0  0  0  0
    5.4351    1.3810    0.0000 C   0  0  0  0  0
    2.8956   -3.7472    0.0000 H   0  0  0  0  0
    5.1355   -2.5467    0.0000 H   0  0  0  0  0
    4.8791   -1.7576    0.0000 H   0  0  0  0  0
    5.1630   -0.5168    0.0000 H   0  0  0  0  0
    5.4905    2.8337    0.0000 H   0  0  0  0  0
    6.0248    1.1894    0.0000 H   0  0  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  6  2  0  0  0
  3 12  2  0  0  0
  4 13  2  0  0  0
  5  6  1  0  0  0
  6 14  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  7 12  1  0  0  0
  8 12  1  0  0  0
  8 13  1  0  0  0
  8 18  1  0  0  0
  9 11  2  0  0  0
 10 13  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 15  1  0  0  0
 11 21  1  0  0  0
 14 16  2  0  0  0
 15 17  2  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 23  1  0  0  0
M  END
>  <ID>
527

>  <ID_CPDBAS_original>
972

>  <Chemical name>
Nitrofurantoin

>  <CAS_RN>
67-20-9

>  <TD50_Rat>
163

$$$$
5934456
 OpenBabel09110715422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.8171    1.2273    0.0000 O   0  0  0  0  0
    2.5438    2.8828    0.0000 O   0  0  0  0  0
    2.0000   -2.1393    0.0000 O   0  0  0  0  0
    3.9451    3.9009    0.0000 O   0  5  0  0  0
    3.5383    2.9874    0.0000 N   0  3  0  0  0
    3.7601   -1.8605    0.0000 N   0  0  0  0  0
    3.2601   -3.3993    0.0000 N   0  0  0  0  0
    3.7601   -0.8605    0.0000 N   0  0  0  0  0
    4.5691   -2.4483    0.0000 C   0  0  0  0  0
    4.2601   -3.3993    0.0000 C   0  0  0  0  0
    4.6261   -0.3605    0.0000 C   0  0  0  0  0
    2.9511   -2.4483    0.0000 C   0  0  0  0  0
    4.1261    2.1784    0.0000 C   0  0  0  0  0
    4.6261    0.6395    0.0000 C   0  0  0  0  0
    5.1261    2.1784    0.0000 C   0  0  0  0  0
    5.4351    1.2273    0.0000 C   0  0  0  0  0
    2.8956   -3.9009    0.0000 H   0  0  0  0  0
    5.1355   -2.7004    0.0000 H   0  0  0  0  0
    4.8791   -1.9113    0.0000 H   0  0  0  0  0
    4.1953   -4.0159    0.0000 H   0  0  0  0  0
    4.8665   -3.5282    0.0000 H   0  0  0  0  0
    5.1630   -0.6705    0.0000 H   0  0  0  0  0
    5.4905    2.6799    0.0000 H   0  0  0  0  0
    6.0248    1.0357    0.0000 H   0  0  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  2  5  2  0  0  0
  3 12  2  0  0  0
  4  5  1  0  0  0
  5 13  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
  6 12  1  0  0  0
  7 10  1  0  0  0
  7 12  1  0  0  0
  7 17  1  0  0  0
  8 11  2  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 11 14  1  0  0  0
 11 22  1  0  0  0
 13 15  2  0  0  0
 14 16  2  0  0  0
 15 16  1  0  0  0
 15 23  1  0  0  0
 16 24  1  0  0  0
M  END
>  <ID>
528

>  <ID_CPDBAS_original>
973

>  <Chemical name>
1-[(5-Nitrofurfurylidene)amino]-2-imidazolidinone

>  <CAS_RN>
555-84-0

>  <TD50_Rat>
5.26

$$$$
4033
 OpenBabel09110715422D

 19 18  0  0  0  0  0  0  0  0999 V2000
    7.1962    0.7500    0.0000 Cl  0  0  0  0  0
    2.0000    0.7500    0.0000 Cl  0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0
    3.2646   -0.2249    0.0000 H   0  0  0  0  0
    2.4675   -0.2249    0.0000 H   0  0  0  0  0
    6.7287   -0.2249    0.0000 H   0  0  0  0  0
    5.9316   -0.2249    0.0000 H   0  0  0  0  0
    5.0656    1.2249    0.0000 H   0  0  0  0  0
    5.8626    1.2249    0.0000 H   0  0  0  0  0
    4.1306    1.2249    0.0000 H   0  0  0  0  0
    3.3335    1.2249    0.0000 H   0  0  0  0  0
    5.2181   -0.7500    0.0000 H   0  0  0  0  0
    4.5981   -1.3700    0.0000 H   0  0  0  0  0
    3.9781   -0.7500    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  5  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  6  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
M  END
>  <ID>
529

>  <ID_CPDBAS_original>
975

>  <Chemical name>
Nitrogen mustard

>  <CAS_RN>
51-75-2

>  <TD50_Rat>
0.0114

$$$$
6375
 OpenBabel09110715422D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.7500    0.0000 O   0  0  0  0  0
    2.0000    0.7500    0.0000 O   0  5  0  0  0
    2.8660    0.2500    0.0000 N   0  3  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    2.2460   -0.7500    0.0000 H   0  0  0  0  0
    2.8660   -1.3700    0.0000 H   0  0  0  0  0
    3.4860   -0.7500    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
M  END
>  <ID>
530

>  <ID_CPDBAS_original>
977

>  <Chemical name>
Nitromethane

>  <CAS_RN>
75-52-5

>  <TD50_Rat>
40.4

$$$$
6849
 OpenBabel09110715422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.7321   -1.7673    0.0000 O   0  0  0  0  0
    2.0000   -1.7673    0.0000 O   0  5  0  0  0
    2.8660   -1.2673    0.0000 N   0  3  0  0  0
    2.8660   -0.2673    0.0000 C   0  0  0  0  0
    3.7321    0.2327    0.0000 C   0  0  0  0  0
    3.7321    1.2327    0.0000 C   0  0  0  0  0
    2.0000    0.2327    0.0000 C   0  0  0  0  0
    2.8660    1.7327    0.0000 C   0  0  0  0  0
    4.6260   -0.3020    0.0000 C   0  0  0  0  0
    4.6260    1.7673    0.0000 C   0  0  0  0  0
    2.0000    1.2327    0.0000 C   0  0  0  0  0
    5.5321    0.2119    0.0000 C   0  0  0  0  0
    5.5321    1.2535    0.0000 C   0  0  0  0  0
    1.4631   -0.0773    0.0000 H   0  0  0  0  0
    2.8660    2.3527    0.0000 H   0  0  0  0  0
    4.6188   -0.9220    0.0000 H   0  0  0  0  0
    4.6188    2.3873    0.0000 H   0  0  0  0  0
    1.4631    1.5427    0.0000 H   0  0  0  0  0
    6.0678   -0.1002    0.0000 H   0  0  0  0  0
    6.0678    1.5656    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  2  0  0  0
  5  6  1  0  0  0
  5  9  2  0  0  0
  6  8  1  0  0  0
  6 10  2  0  0  0
  7 11  1  0  0  0
  7 14  1  0  0  0
  8 11  2  0  0  0
  8 15  1  0  0  0
  9 12  1  0  0  0
  9 16  1  0  0  0
 10 13  1  0  0  0
 10 17  1  0  0  0
 11 18  1  0  0  0
 12 13  2  0  0  0
 12 19  1  0  0  0
 13 20  1  0  0  0
M  END
>  <ID>
531

>  <ID_CPDBAS_original>
978

>  <Chemical name>
1-Nitronaphthalene

>  <CAS_RN>
86-57-7

>  <TD50_Rat>
NP

$$$$
12333
 OpenBabel09110715422D

 19 18  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.5000    0.0000 O   0  0  0  0  0
    5.4641    0.0000    0.0000 O   0  5  0  0  0
    4.5981    0.5000    0.0000 N   0  3  0  0  0
    3.7321    0.0000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0
    3.7321    0.6200    0.0000 H   0  0  0  0  0
    3.2646    0.9749    0.0000 H   0  0  0  0  0
    2.4675    0.9749    0.0000 H   0  0  0  0  0
    3.9441   -1.5826    0.0000 H   0  0  0  0  0
    4.3426   -0.8923    0.0000 H   0  0  0  0  0
    3.1760   -2.0369    0.0000 H   0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0
    2.5560   -0.9631    0.0000 H   0  0  0  0  0
    2.3100   -0.5369    0.0000 H   0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0
    1.6900    0.5369    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  9  1  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6  8  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8 14  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
M  END
>  <ID>
532

>  <ID_CPDBAS_original>
979

>  <Chemical name>
3-Nitropentane

>  <CAS_RN>
551-88-2

>  <TD50_Rat>
23.7

$$$$
7903
 OpenBabel09110715422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.7500    0.0000 O   0  0  0  0  0
    2.0000    0.7500    0.0000 O   0  5  0  0  0
    2.8660    0.2500    0.0000 N   0  3  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0
    4.1306    1.2249    0.0000 H   0  0  0  0  0
    3.3335    1.2249    0.0000 H   0  0  0  0  0
    4.1995   -0.2249    0.0000 H   0  0  0  0  0
    4.9966   -0.2249    0.0000 H   0  0  0  0  0
    5.7741    0.2131    0.0000 H   0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0
    5.1541    1.2869    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
M  END
>  <ID>
533

>  <ID_CPDBAS_original>
980

>  <Chemical name>
1-Nitropropane

>  <CAS_RN>
108-03-2

>  <TD50_Rat>
NP

$$$$
398
 OpenBabel09110715422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.7321    1.2500    0.0000 O   0  0  0  0  0
    4.5981   -0.2500    0.0000 O   0  5  0  0  0
    3.7321    0.2500    0.0000 N   0  3  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0
    2.8660    0.3700    0.0000 H   0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0
    2.2460   -1.2500    0.0000 H   0  0  0  0  0
    2.8660   -1.8700    0.0000 H   0  0  0  0  0
    3.4860   -1.2500    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
M  END
>  <ID>
534

>  <ID_CPDBAS_original>
981

>  <Chemical name>
2-Nitropropane

>  <CAS_RN>
79-46-9

>  <TD50_Rat>
NP

$$$$
1678
 OpenBabel09110715422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 O   0  0  0  0  0
    6.0010    1.2500    0.0000 O   0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0
    6.8671   -0.2500    0.0000 O   0  5  0  0  0
    6.0010    0.2500    0.0000 N   0  3  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0
    4.7365   -0.7249    0.0000 H   0  0  0  0  0
    5.5335   -0.7249    0.0000 H   0  0  0  0  0
    4.6675    0.7249    0.0000 H   0  0  0  0  0
    3.8705    0.7249    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  5  2  0  0  0
  3  8  2  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 13  1  0  0  0
M  END
>  <ID>
535

>  <ID_CPDBAS_original>
982

>  <Chemical name>
3-Nitropropionic acid

>  <CAS_RN>
504-88-1

>  <TD50_Rat>
NP

$$$$
21694
 OpenBabel09110715422D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.5404    0.0000 O   0  0  0  0  0
    2.8486    3.0503    0.0000 O   0  5  0  0  0
    2.8602    2.0504    0.0000 N   0  3  0  0  0
    3.7319    1.5604    0.0000 C   0  0  0  0  0
    4.6140    0.0189    0.0000 C   0  0  0  0  0
    4.6140   -0.9811    0.0000 C   0  0  0  0  0
    3.7480    0.5189    0.0000 C   0  0  0  0  0
    5.5080    0.5536    0.0000 C   0  0  0  0  0
    3.7480   -1.4811    0.0000 C   0  0  0  0  0
    5.5080   -1.5157    0.0000 C   0  0  0  0  0
    4.6300    2.0882    0.0000 C   0  0  0  0  0
    5.5321    1.5674    0.0000 C   0  0  0  0  0
    2.8820    0.0189    0.0000 C   0  0  0  0  0
    2.8820   -0.9811    0.0000 C   0  0  0  0  0
    6.4140    0.0397    0.0000 C   0  0  0  0  0
    6.4140   -1.0019    0.0000 C   0  0  0  0  0
    3.7319   -2.5226    0.0000 C   0  0  0  0  0
    5.5321   -2.5295    0.0000 C   0  0  0  0  0
    4.6300   -3.0503    0.0000 C   0  0  0  0  0
    4.6276    2.7082    0.0000 H   0  0  0  0  0
    6.0726    1.8710    0.0000 H   0  0  0  0  0
    2.3450    0.3289    0.0000 H   0  0  0  0  0
    2.3450   -1.2911    0.0000 H   0  0  0  0  0
    6.9498    0.3518    0.0000 H   0  0  0  0  0
    6.9498   -1.3139    0.0000 H   0  0  0  0  0
    3.1915   -2.8263    0.0000 H   0  0  0  0  0
    6.0726   -2.8331    0.0000 H   0  0  0  0  0
    4.6276   -3.6703    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  7  2  0  0  0
  4 11  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  8  2  0  0  0
  6  9  1  0  0  0
  6 10  2  0  0  0
  7 13  1  0  0  0
  8 12  1  0  0  0
  8 15  1  0  0  0
  9 14  1  0  0  0
  9 17  2  0  0  0
 10 16  1  0  0  0
 10 18  1  0  0  0
 11 12  2  0  0  0
 11 20  1  0  0  0
 12 21  1  0  0  0
 13 14  2  0  0  0
 13 22  1  0  0  0
 14 23  1  0  0  0
 15 16  2  0  0  0
 15 24  1  0  0  0
 16 25  1  0  0  0
 17 19  1  0  0  0
 17 26  1  0  0  0
 18 19  2  0  0  0
 18 27  1  0  0  0
 19 28  1  0  0  0
M  END
>  <ID>
536

>  <ID_CPDBAS_original>
983

>  <Chemical name>
1-Nitropyrene

>  <CAS_RN>
5522-43-0

>  <TD50_Rat>
3.33

$$$$
11945
 OpenBabel09110715422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.8660   -1.5173    0.0000 O   0  0  0  0  0
    2.0000   -0.0173    0.0000 O   0  5  0  0  0
    2.8660   -0.5173    0.0000 N   0  3  0  0  0
    6.3580    1.5173    0.0000 N   0  0  0  0  0
    3.7321   -0.0173    0.0000 C   0  0  0  0  0
    5.4641    0.9827    0.0000 C   0  0  0  0  0
    5.4641   -0.0173    0.0000 C   0  0  0  0  0
    7.2641    1.0035    0.0000 C   0  0  0  0  0
    4.5981   -0.5173    0.0000 C   0  0  0  0  0
    3.7321    0.9827    0.0000 C   0  0  0  0  0
    4.5981    1.4827    0.0000 C   0  0  0  0  0
    6.3580   -0.5520    0.0000 C   0  0  0  0  0
    7.2641   -0.0381    0.0000 C   0  0  0  0  0
    7.7998    1.3156    0.0000 H   0  0  0  0  0
    4.5981   -1.1373    0.0000 H   0  0  0  0  0
    3.1951    1.2927    0.0000 H   0  0  0  0  0
    4.5981    2.1027    0.0000 H   0  0  0  0  0
    6.3509   -1.1720    0.0000 H   0  0  0  0  0
    7.7998   -0.3502    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
  4  8  2  0  0  0
  5  9  2  0  0  0
  5 10  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  9  1  0  0  0
  7 12  1  0  0  0
  8 13  1  0  0  0
  8 14  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 19  1  0  0  0
M  END
>  <ID>
537

>  <ID_CPDBAS_original>
984

>  <Chemical name>
6-Nitroquinoline

>  <CAS_RN>
613-50-3

>  <TD50_Rat>
NP

$$$$
11830
 OpenBabel09110715422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.7321   -1.7673    0.0000 O   0  0  0  0  0
    2.0000   -1.7673    0.0000 O   0  5  0  0  0
    2.8660   -1.2673    0.0000 N   0  3  0  0  0
    4.6260   -0.3020    0.0000 N   0  0  0  0  0
    2.8660   -0.2673    0.0000 C   0  0  0  0  0
    3.7321    0.2327    0.0000 C   0  0  0  0  0
    3.7321    1.2327    0.0000 C   0  0  0  0  0
    5.5321    0.2119    0.0000 C   0  0  0  0  0
    2.0000    0.2327    0.0000 C   0  0  0  0  0
    4.6260    1.7673    0.0000 C   0  0  0  0  0
    2.8660    1.7327    0.0000 C   0  0  0  0  0
    5.5321    1.2535    0.0000 C   0  0  0  0  0
    2.0000    1.2327    0.0000 C   0  0  0  0  0
    6.0678   -0.1002    0.0000 H   0  0  0  0  0
    1.4631   -0.0773    0.0000 H   0  0  0  0  0
    4.6188    2.3873    0.0000 H   0  0  0  0  0
    2.8660    2.3527    0.0000 H   0  0  0  0  0
    6.0678    1.5656    0.0000 H   0  0  0  0  0
    1.4631    1.5427    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
  4  8  2  0  0  0
  5  6  1  0  0  0
  5  9  2  0  0  0
  6  7  2  0  0  0
  7 10  1  0  0  0
  7 11  1  0  0  0
  8 12  1  0  0  0
  8 14  1  0  0  0
  9 13  1  0  0  0
  9 15  1  0  0  0
 10 12  2  0  0  0
 10 16  1  0  0  0
 11 13  2  0  0  0
 11 17  1  0  0  0
 12 18  1  0  0  0
 13 19  1  0  0  0
M  END
>  <ID>
538

>  <ID_CPDBAS_original>
985

>  <Chemical name>
8-Nitroquinoline

>  <CAS_RN>
607-35-2

>  <TD50_Rat>
9.82

$$$$
38097
 OpenBabel09110715422D

 31 31  0  0  0  0  0  0  0  0999 V2000
    3.7321   -1.0000    0.0000 O   0  0  0  0  0
    5.4641    0.0000    0.0000 O   0  0  0  0  0
    7.1962    3.0000    0.0000 O   0  0  0  0  0
    7.1962    0.0000    0.0000 O   0  0  0  0  0
    6.3301    1.5000    0.0000 N   0  0  0  0  0
    7.1962    2.0000    0.0000 N   0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.8800    0.0000 H   0  0  0  0  0
    5.7741    2.5369    0.0000 H   0  0  0  0  0
    4.9272    2.3100    0.0000 H   0  0  0  0  0
    5.1541    1.4631    0.0000 H   0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0
    1.6900   -1.5369    0.0000 H   0  0  0  0  0
    2.2460   -2.5000    0.0000 H   0  0  0  0  0
    2.8660   -3.1200    0.0000 H   0  0  0  0  0
    3.4860   -2.5000    0.0000 H   0  0  0  0  0
    2.3100   -0.4631    0.0000 H   0  0  0  0  0
    4.0611   -2.8100    0.0000 H   0  0  0  0  0
    6.8671   -1.1900    0.0000 H   0  0  0  0  0
    5.4641   -3.6200    0.0000 H   0  0  0  0  0
    6.8671   -2.8100    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 12  1  0  0  0
  2 11  1  0  0  0
  2 13  1  0  0  0
  3  6  2  0  0  0
  4 11  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 11  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  7 18  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 10 27  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 13 15  2  0  0  0
 14 16  1  0  0  0
 14 28  1  0  0  0
 15 17  1  0  0  0
 15 29  1  0  0  0
 16 17  2  0  0  0
 16 30  1  0  0  0
 17 31  1  0  0  0
M  END
>  <ID>
539

>  <ID_CPDBAS_original>
986

>  <Chemical name>
Nitroso-Baygon

>  <CAS_RN>
38777-13-8

>  <TD50_Rat>
0.364

$$$$
54990
 OpenBabel09110715422D

 29 28  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.1830    0.0000 F   0  0  0  0  0
    2.3660    1.1830    0.0000 F   0  0  0  0  0
    3.3660   -0.5490    0.0000 F   0  0  0  0  0
   10.6603   -0.1830    0.0000 F   0  0  0  0  0
   10.2942    1.1830    0.0000 F   0  0  0  0  0
    9.2942   -0.5490    0.0000 F   0  0  0  0  0
    7.1962   -1.1830    0.0000 O   0  0  0  0  0
    6.3301    0.3170    0.0000 N   0  0  0  0  0
    6.3301   -0.6830    0.0000 N   0  0  0  0  0
    2.8660    0.3170    0.0000 C   0  0  0  0  0
    9.7942    0.3170    0.0000 C   0  0  0  0  0
    5.4641    0.8170    0.0000 C   0  0  0  0  0
    7.1962    0.8170    0.0000 C   0  0  0  0  0
    3.7321    0.8170    0.0000 C   0  0  0  0  0
    8.9282    0.8170    0.0000 C   0  0  0  0  0
    8.0622    0.3170    0.0000 C   0  0  0  0  0
    4.5981    0.3170    0.0000 C   0  0  0  0  0
    5.8626    1.2919    0.0000 H   0  0  0  0  0
    5.0656    1.2919    0.0000 H   0  0  0  0  0
    7.5947    1.2919    0.0000 H   0  0  0  0  0
    6.7976    1.2919    0.0000 H   0  0  0  0  0
    4.1306    1.2919    0.0000 H   0  0  0  0  0
    3.3335    1.2919    0.0000 H   0  0  0  0  0
    9.3267    1.2919    0.0000 H   0  0  0  0  0
    8.5297    1.2919    0.0000 H   0  0  0  0  0
    4.1995   -0.1580    0.0000 H   0  0  0  0  0
    4.9966   -0.1580    0.0000 H   0  0  0  0  0
    7.6636   -0.1580    0.0000 H   0  0  0  0  0
    8.4607   -0.1580    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  2 10  1  0  0  0
  3 10  1  0  0  0
  4 11  1  0  0  0
  5 11  1  0  0  0
  6 11  1  0  0  0
  7  9  2  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  8 13  1  0  0  0
 10 14  1  0  0  0
 11 15  1  0  0  0
 12 17  1  0  0  0
 12 18  1  0  0  0
 12 19  1  0  0  0
 13 16  1  0  0  0
 13 20  1  0  0  0
 13 21  1  0  0  0
 14 17  1  0  0  0
 14 22  1  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 15 25  1  0  0  0
 16 28  1  0  0  0
 16 29  1  0  0  0
 17 26  1  0  0  0
 17 27  1  0  0  0
M  END
>  <ID>
540

>  <ID_CPDBAS_original>
987

>  <Chemical name>
N-Nitroso-bis-(4,4,4-trifluoro-N-butyl)amine

>  <CAS_RN>
83335-32-4

>  <TD50_Rat>
0.748

$$$$
124937
 OpenBabel09110715422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.8100    0.0000 O   0  0  0  0  0
    2.0000   -1.1900    0.0000 O   0  0  0  0  0
    5.4641   -1.1900    0.0000 O   0  0  0  0  0
    2.8660    0.3100    0.0000 N   0  0  0  0  0
    3.7321   -1.1900    0.0000 N   0  0  0  0  0
    2.0000    0.8100    0.0000 N   0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  0  0  0
    3.7321    0.8100    0.0000 C   0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0
    3.7321   -1.8100    0.0000 H   0  0  0  0  0
    5.7741    0.2731    0.0000 H   0  0  0  0  0
    6.0010    1.1200    0.0000 H   0  0  0  0  0
    5.1541    1.3469    0.0000 H   0  0  0  0  0
    4.5981    0.9300    0.0000 H   0  0  0  0  0
    4.1306    1.2849    0.0000 H   0  0  0  0  0
    3.3335    1.2849    0.0000 H   0  0  0  0  0
  1  6  2  0  0  0
  2 10  2  0  0  0
  3 11  2  0  0  0
  4  6  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
M  END
>  <ID>
541

>  <ID_CPDBAS_original>
988

>  <Chemical name>
1-Nitroso-5,6-dihydrothymine

>  <CAS_RN>
62641-67-2

>  <TD50_Rat>
NP

$$$$
85598
 OpenBabel09110715422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.8100    0.0000 O   0  0  0  0  0
    2.0000   -1.1900    0.0000 O   0  0  0  0  0
    5.4641   -1.1900    0.0000 O   0  0  0  0  0
    2.8660    0.3100    0.0000 N   0  0  0  0  0
    3.7321   -1.1900    0.0000 N   0  0  0  0  0
    2.0000    0.8100    0.0000 N   0  0  0  0  0
    3.7321    0.8100    0.0000 C   0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0
    3.7321   -1.8100    0.0000 H   0  0  0  0  0
    4.1306    1.2849    0.0000 H   0  0  0  0  0
    3.3335    1.2849    0.0000 H   0  0  0  0  0
    5.2087    0.2023    0.0000 H   0  0  0  0  0
    4.8101    0.8926    0.0000 H   0  0  0  0  0
  1  6  2  0  0  0
  2  9  2  0  0  0
  3 10  2  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4  9  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 13  1  0  0  0
  8 10  1  0  0  0
  8 14  1  0  0  0
  8 15  1  0  0  0
M  END
>  <ID>
542

>  <ID_CPDBAS_original>
989

>  <Chemical name>
1-Nitroso-5,6-dihydrouracil

>  <CAS_RN>
16813-36-8

>  <TD50_Rat>
0.0983

$$$$
150285
 OpenBabel09110715422D

 26 25  0  0  0  0  0  0  0  0999 V2000
    6.8671   -0.5000    0.0000 O   0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0
    8.5991    0.5000    0.0000 O   0  0  0  0  0
    4.2690   -1.0000    0.0000 O   0  0  0  0  0
    5.1350    0.5000    0.0000 N   0  0  0  0  0
    5.1350   -0.5000    0.0000 N   0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0
    7.4040   -0.8100    0.0000 H   0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0
    9.1360    0.8100    0.0000 H   0  0  0  0  0
    6.3301    0.1900    0.0000 H   0  0  0  0  0
    3.4030    1.1200    0.0000 H   0  0  0  0  0
    8.1316    1.4749    0.0000 H   0  0  0  0  0
    7.3346    1.4749    0.0000 H   0  0  0  0  0
    5.6025    1.4749    0.0000 H   0  0  0  0  0
    6.3996    1.4749    0.0000 H   0  0  0  0  0
    4.6675    1.4749    0.0000 H   0  0  0  0  0
    3.8705    1.4749    0.0000 H   0  0  0  0  0
    2.7830   -0.5000    0.0000 H   0  0  0  0  0
    3.4030   -1.1200    0.0000 H   0  0  0  0  0
    4.0230   -0.5000    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 13  1  0  0  0
  2  8  1  0  0  0
  2 14  1  0  0  0
  3  9  1  0  0  0
  3 15  1  0  0  0
  4  6  2  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  7 16  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  8 17  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
M  END
>  <ID>
543

>  <ID_CPDBAS_original>
990

>  <Chemical name>
N-Nitroso-2,3-dihydroxypropyl-2-hydroxypropylamine

>  <CAS_RN>
89911-79-5

>  <TD50_Rat>
0.0535

$$$$
151884
 OpenBabel09110715422D

 24 23  0  0  0  0  0  0  0  0999 V2000
    8.0622   -0.3450    0.0000 O   0  0  0  0  0
    6.3301   -1.3450    0.0000 O   0  0  0  0  0
    8.0622    1.6550    0.0000 O   0  0  0  0  0
    2.8660   -1.3450    0.0000 O   0  0  0  0  0
    4.5981   -0.3450    0.0000 N   0  0  0  0  0
    7.1962    1.1550    0.0000 N   0  0  0  0  0
    7.1962    0.1550    0.0000 C   0  0  0  0  0
    6.3301   -0.3450    0.0000 C   0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0
    3.7321    0.1550    0.0000 C   0  0  0  0  0
    2.0000    0.1550    0.0000 C   0  0  0  0  0
    2.8660   -0.3450    0.0000 C   0  0  0  0  0
    8.5991   -0.0350    0.0000 H   0  0  0  0  0
    5.7932   -1.6550    0.0000 H   0  0  0  0  0
    4.5981   -0.9650    0.0000 H   0  0  0  0  0
    7.7331    0.4650    0.0000 H   0  0  0  0  0
    6.8671   -0.6550    0.0000 H   0  0  0  0  0
    5.8626    0.6299    0.0000 H   0  0  0  0  0
    5.0656    0.6299    0.0000 H   0  0  0  0  0
    3.3335    0.6299    0.0000 H   0  0  0  0  0
    4.1306    0.6299    0.0000 H   0  0  0  0  0
    2.3100    0.6919    0.0000 H   0  0  0  0  0
    1.4631    0.4650    0.0000 H   0  0  0  0  0
    1.6900   -0.3819    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 13  1  0  0  0
  2  8  1  0  0  0
  2 14  1  0  0  0
  3  6  2  0  0  0
  4 12  2  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
 10 12  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
M  END
>  <ID>
544

>  <ID_CPDBAS_original>
991

>  <Chemical name>
Nitroso-2,3-dihydroxypropyl-2-oxopropylamine

>  <CAS_RN>
92177-50-9

>  <TD50_Rat>
0.0352

$$$$
128977
 OpenBabel09110715422D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.8671   -0.5000    0.0000 O   0  0  0  0  0
    8.5991    0.5000    0.0000 O   0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0
    4.2690   -1.0000    0.0000 O   0  0  0  0  0
    5.1350    0.5000    0.0000 N   0  0  0  0  0
    5.1350   -0.5000    0.0000 N   0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0
    7.4040   -0.8100    0.0000 H   0  0  0  0  0
    9.1360    0.8100    0.0000 H   0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0
    6.3301    0.1900    0.0000 H   0  0  0  0  0
    8.1316    1.4749    0.0000 H   0  0  0  0  0
    7.3346    1.4749    0.0000 H   0  0  0  0  0
    3.0044    0.0251    0.0000 H   0  0  0  0  0
    3.8015    0.0251    0.0000 H   0  0  0  0  0
    5.6025    1.4749    0.0000 H   0  0  0  0  0
    6.3996    1.4749    0.0000 H   0  0  0  0  0
    4.6675    1.4749    0.0000 H   0  0  0  0  0
    3.8705    1.4749    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 12  1  0  0  0
  2  8  1  0  0  0
  2 13  1  0  0  0
  3  9  1  0  0  0
  3 14  1  0  0  0
  4  6  2  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  9 11  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
M  END
>  <ID>
545

>  <ID_CPDBAS_original>
992

>  <Chemical name>
N-Nitroso-2,3-dihydroxypropylethanolamine

>  <CAS_RN>
89911-78-4

>  <TD50_Rat>
5.98

$$$$
149740
 OpenBabel09110715422D

 35 36  0  0  0  0  0  0  0  0999 V2000
    5.4641    3.2500    0.0000 O   0  0  0  0  0
    5.4641   -1.7500    0.0000 O   0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  0  0  0  0
    4.5981   -0.2500    0.0000 N   0  0  0  0  0
    4.5981    2.7500    0.0000 N   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0
    3.7321   -2.7500    0.0000 C   0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0
    3.1760   -0.7869    0.0000 H   0  0  0  0  0
    2.3291   -0.5600    0.0000 H   0  0  0  0  0
    2.5560    0.2869    0.0000 H   0  0  0  0  0
    6.6401    0.2869    0.0000 H   0  0  0  0  0
    6.8671   -0.5600    0.0000 H   0  0  0  0  0
    6.0201   -0.7869    0.0000 H   0  0  0  0  0
    5.4641   -0.3700    0.0000 H   0  0  0  0  0
    3.7321   -0.3700    0.0000 H   0  0  0  0  0
    6.0747    1.1423    0.0000 H   0  0  0  0  0
    5.6762    1.8326    0.0000 H   0  0  0  0  0
    3.5200    1.8326    0.0000 H   0  0  0  0  0
    3.1215    1.1423    0.0000 H   0  0  0  0  0
    4.2690   -3.0600    0.0000 H   0  0  0  0  0
    2.8660   -0.6300    0.0000 H   0  0  0  0  0
    2.8660   -3.8700    0.0000 H   0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0
    1.4631   -3.0600    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2 12  2  0  0  0
  3  5  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  4 12  1  0  0  0
  6  9  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 10  1  0  0  0
  8 25  1  0  0  0
  9 11  1  0  0  0
  9 26  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 17  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 16 18  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 35  1  0  0  0
M  END
>  <ID>
546

>  <ID_CPDBAS_original>
993

>  <Chemical name>
1-Nitroso-3,5-dimethyl-4-benzoylpiperazine

>  <CAS_RN>
61034-40-0

>  <TD50_Rat>
9.66

$$$$
124537
 OpenBabel09110715422D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.5000    0.0000 Cl  0  0  0  0  0
    8.9282   -0.5000    0.0000 O   0  0  0  0  0
    7.1962    1.5000    0.0000 O   0  0  0  0  0
    5.4641   -1.5000    0.0000 O   0  0  0  0  0
    6.3301   -0.0000    0.0000 N   0  0  0  0  0
    4.5981   -0.0000    0.0000 N   0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0
    9.4651   -0.1900    0.0000 H   0  0  0  0  0
    4.5981    0.6200    0.0000 H   0  0  0  0  0
    2.4675    0.4749    0.0000 H   0  0  0  0  0
    3.2646    0.4749    0.0000 H   0  0  0  0  0
    7.6636    0.4749    0.0000 H   0  0  0  0  0
    8.4607    0.4749    0.0000 H   0  0  0  0  0
    3.3335   -0.9749    0.0000 H   0  0  0  0  0
    4.1306   -0.9749    0.0000 H   0  0  0  0  0
    7.5947   -0.9749    0.0000 H   0  0  0  0  0
    6.7976   -0.9749    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  2  9  1  0  0  0
  2 13  1  0  0  0
  3  7  2  0  0  0
  4 12  2  0  0  0
  5  7  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6 10  1  0  0  0
  6 12  1  0  0  0
  6 14  1  0  0  0
  8 10  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
  9 11  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 11 22  1  0  0  0
M  END
>  <ID>
547

>  <ID_CPDBAS_original>
994

>  <Chemical name>
1-Nitroso-1-hydroxyethyl-3-chloroethylurea

>  <CAS_RN>
96806-34-7

>  <TD50_Rat>
0.356

$$$$
107887
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.4400    0.0000 O   0  0  0  0  0
    3.7321    1.4400    0.0000 O   0  0  0  0  0
    4.5981   -2.0600    0.0000 O   0  0  0  0  0
    3.7321   -0.5600    0.0000 N   0  0  0  0  0
    3.7321   -1.5600    0.0000 N   0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0
    4.5981    0.9400    0.0000 C   0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0
    2.0000    2.0600    0.0000 H   0  0  0  0  0
    2.3291    0.6300    0.0000 H   0  0  0  0  0
    5.2087    0.8323    0.0000 H   0  0  0  0  0
    4.8101    1.5226    0.0000 H   0  0  0  0  0
    2.2554    0.0477    0.0000 H   0  0  0  0  0
    2.6540   -0.6426    0.0000 H   0  0  0  0  0
    4.8101   -0.6426    0.0000 H   0  0  0  0  0
    5.2087    0.0477    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 10  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  6  8  1  0  0  0
  6 11  1  0  0  0
  7  9  1  0  0  0
  7 12  1  0  0  0
  7 13  1  0  0  0
  8 14  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 17  1  0  0  0
M  END
>  <ID>
548

>  <ID_CPDBAS_original>
995

>  <Chemical name>
N-Nitroso-2-hydroxymorpholine

>  <CAS_RN>
67587-52-4

>  <TD50_Rat>
NP

$$$$
124538
 OpenBabel09110715422D

 25 24  0  0  0  0  0  0  0  0999 V2000
    9.4651    0.5000    0.0000 Cl  0  0  0  0  0
    2.5369    0.5000    0.0000 O   0  0  0  0  0
    4.2690   -1.5000    0.0000 O   0  0  0  0  0
    6.0010    1.5000    0.0000 O   0  0  0  0  0
    5.1350    0.0000    0.0000 N   0  0  0  0  0
    6.8671    0.0000    0.0000 N   0  0  0  0  0
    5.1350   -1.0000    0.0000 N   0  0  0  0  0
    3.4030   -0.0000    0.0000 C   0  0  0  0  0
    8.5991   -0.0000    0.0000 C   0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0
    2.0000    0.1900    0.0000 H   0  0  0  0  0
    6.8671   -0.6200    0.0000 H   0  0  0  0  0
    3.4030    0.6200    0.0000 H   0  0  0  0  0
    8.9976   -0.4749    0.0000 H   0  0  0  0  0
    8.2006   -0.4749    0.0000 H   0  0  0  0  0
    3.8705    0.9749    0.0000 H   0  0  0  0  0
    4.6675    0.9749    0.0000 H   0  0  0  0  0
    8.1316    0.9749    0.0000 H   0  0  0  0  0
    7.3346    0.9749    0.0000 H   0  0  0  0  0
    4.0230   -1.0000    0.0000 H   0  0  0  0  0
    3.4030   -1.6200    0.0000 H   0  0  0  0  0
    2.7830   -1.0000    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  2  8  1  0  0  0
  2 14  1  0  0  0
  3  7  2  0  0  0
  4 13  2  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  5 13  1  0  0  0
  6 11  1  0  0  0
  6 13  1  0  0  0
  6 15  1  0  0  0
  8 10  1  0  0  0
  8 12  1  0  0  0
  8 16  1  0  0  0
  9 11  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 11 22  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
M  END
>  <ID>
549

>  <ID_CPDBAS_original>
996

>  <Chemical name>
1-Nitroso-1-(2-hydroxypropyl)-3-chloroethylurea

>  <CAS_RN>
96806-35-8

>  <TD50_Rat>
0.873

$$$$
3034827
  -OEChem-08170604022D

 16 16  0     1  0  0  0  0  0999 V2000
    2.0000   -1.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    2.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.8317    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2788    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   -2.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -0.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    0.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124   -0.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632   -0.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    0.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -1.4483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -0.9606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <ID> 
550

> <ID_CPDBAS_original> 
997

> <Chemical name> 
N-Nitroso-(2-hydroxypropyl)-(2-hydroxyethyl)amine

> <CAS_RN> 
75896-33-2

> <TD50_Rat> 
1.02

$$$$
135654
 OpenBabel09110715422D

 22 21  0  0  0  0  0  0  0  0999 V2000
    7.7331    1.0000    0.0000 O   0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0
    4.2690   -1.0000    0.0000 O   0  0  0  0  0
    5.1350    0.5000    0.0000 N   0  0  0  0  0
    5.1350   -0.5000    0.0000 N   0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0
    8.2700    0.6900    0.0000 H   0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0
    7.4040    0.1900    0.0000 H   0  0  0  0  0
    3.0044    0.0251    0.0000 H   0  0  0  0  0
    3.8015    0.0251    0.0000 H   0  0  0  0  0
    5.6025    1.4749    0.0000 H   0  0  0  0  0
    6.3996    1.4749    0.0000 H   0  0  0  0  0
    4.6675    1.4749    0.0000 H   0  0  0  0  0
    3.8705    1.4749    0.0000 H   0  0  0  0  0
    6.2471   -0.5000    0.0000 H   0  0  0  0  0
    6.8671   -1.1200    0.0000 H   0  0  0  0  0
    7.4871   -0.5000    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 11  1  0  0  0
  2  7  1  0  0  0
  2 12  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  6  8  1  0  0  0
  6 10  1  0  0  0
  6 13  1  0  0  0
  7  9  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
M  END
>  <ID>
551

>  <ID_CPDBAS_original>
998

>  <Chemical name>
N-Nitroso-3-hydroxypyrrolidine

>  <CAS_RN>
56222-35-6

>  <TD50_Rat>
7.65

$$$$
69800
  -OEChem-08170604032D

 21 20  0     0  0  0  0  0  0999 V2000
    3.7321   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <ID> 
552

> <ID_CPDBAS_original> 
999

> <Chemical name> 
N-Nitroso-N-isobutylurea

> <CAS_RN> 
760-60-1

> <TD50_Rat> 
4.73

$$$$
41320
 OpenBabel09110715422D

 44 43  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 O   0  0  0  0  0
    3.7321    0.2500    0.0000 N   0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0
    9.7942    0.7500    0.0000 C   0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0
   11.5263    0.7500    0.0000 C   0  0  0  0  0
   12.3923    0.2500    0.0000 C   0  0  0  0  0
   13.2583    0.7500    0.0000 C   0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0
   14.1244    0.2500    0.0000 C   0  0  0  0  0
    4.1995    1.2249    0.0000 H   0  0  0  0  0
    4.9966    1.2249    0.0000 H   0  0  0  0  0
    5.8626   -0.2249    0.0000 H   0  0  0  0  0
    5.0656   -0.2249    0.0000 H   0  0  0  0  0
    6.7287    1.2249    0.0000 H   0  0  0  0  0
    5.9316    1.2249    0.0000 H   0  0  0  0  0
    6.7976   -0.2249    0.0000 H   0  0  0  0  0
    7.5947   -0.2249    0.0000 H   0  0  0  0  0
    8.4607    1.2249    0.0000 H   0  0  0  0  0
    7.6636    1.2249    0.0000 H   0  0  0  0  0
    8.5297   -0.2249    0.0000 H   0  0  0  0  0
    9.3267   -0.2249    0.0000 H   0  0  0  0  0
   10.1928    1.2249    0.0000 H   0  0  0  0  0
    9.3957    1.2249    0.0000 H   0  0  0  0  0
   10.2617   -0.2249    0.0000 H   0  0  0  0  0
   11.0588   -0.2249    0.0000 H   0  0  0  0  0
   11.1278    1.2249    0.0000 H   0  0  0  0  0
   11.9248    1.2249    0.0000 H   0  0  0  0  0
   11.9938   -0.2249    0.0000 H   0  0  0  0  0
   12.7908   -0.2249    0.0000 H   0  0  0  0  0
   13.6569    1.2249    0.0000 H   0  0  0  0  0
   12.8598    1.2249    0.0000 H   0  0  0  0  0
    3.1121   -0.7500    0.0000 H   0  0  0  0  0
    3.7321   -1.3700    0.0000 H   0  0  0  0  0
    4.3521   -0.7500    0.0000 H   0  0  0  0  0
   13.8144   -0.2869    0.0000 H   0  0  0  0  0
   14.6613   -0.0600    0.0000 H   0  0  0  0  0
   14.4344    0.7869    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 15  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 16  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
M  END
>  <ID>
553

>  <ID_CPDBAS_original>
1000

>  <Chemical name>
N-Nitroso-N-methyl-N-dodecylamine

>  <CAS_RN>
55090-44-3

>  <TD50_Rat>
0.537

$$$$
13641
 OpenBabel09110715422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.8660   -2.7500    0.0000 F   0  0  0  0  0
    3.7321    2.7500    0.0000 O   0  0  0  0  0
    2.8660    1.2500    0.0000 N   0  0  0  0  0
    3.7321    1.7500    0.0000 N   0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0
    2.3100    2.2869    0.0000 H   0  0  0  0  0
    1.4631    2.0600    0.0000 H   0  0  0  0  0
    1.6900    1.2131    0.0000 H   0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6  8  2  0  0  0
  6  9  1  0  0  0
  7 10  2  0  0  0
  7 11  1  0  0  0
  8 10  1  0  0  0
  8 16  1  0  0  0
  9 11  2  0  0  0
  9 15  1  0  0  0
 10 18  1  0  0  0
 11 17  1  0  0  0
M  END
>  <ID>
554

>  <ID_CPDBAS_original>
1001

>  <Chemical name>
N-Nitroso-N-methyl-4-fluoroaniline

>  <CAS_RN>
937-25-7

>  <TD50_Rat>
0.255

$$$$
13671
 OpenBabel09110715422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.7321   -3.0000    0.0000 O   0  0  0  0  0
    3.7321    3.0000    0.0000 O   0  0  0  0  0
    2.0000   -3.0000    0.0000 O   0  5  0  0  0
    2.8660   -2.5000    0.0000 N   0  3  0  0  0
    2.8660    1.5000    0.0000 N   0  0  0  0  0
    3.7321    2.0000    0.0000 N   0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0
    3.7321   -0.0000    0.0000 C   0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0
    2.3100    2.5369    0.0000 H   0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0
    1.6900    1.4631    0.0000 H   0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0
    4.2690   -1.3100    0.0000 H   0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0
    4.2690    0.3100    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2  6  2  0  0  0
  3  4  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8 10  2  0  0  0
  8 11  1  0  0  0
  9 12  2  0  0  0
  9 13  1  0  0  0
 10 12  1  0  0  0
 10 18  1  0  0  0
 11 13  2  0  0  0
 11 17  1  0  0  0
 12 20  1  0  0  0
 13 19  1  0  0  0
M  END
>  <ID>
555

>  <ID_CPDBAS_original>
1002

>  <Chemical name>
N-Nitroso-N-methyl-4-nitroaniline

>  <CAS_RN>
943-41-9

>  <TD50_Rat>
NP

$$$$
83271
 OpenBabel09110715422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.5981    3.0000    0.0000 O   0  0  0  0  0
    3.7321    1.5000    0.0000 N   0  0  0  0  0
    4.5981    2.0000    0.0000 N   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    3.7321   -1.5000    0.0000 C   0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0
    3.7321   -2.5000    0.0000 C   0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0
    4.3426    0.6077    0.0000 H   0  0  0  0  0
    3.9441   -0.0826    0.0000 H   0  0  0  0  0
    2.6540    0.5826    0.0000 H   0  0  0  0  0
    2.2554   -0.1077    0.0000 H   0  0  0  0  0
    2.5560    1.4631    0.0000 H   0  0  0  0  0
    2.3291    2.3100    0.0000 H   0  0  0  0  0
    3.1760    2.5369    0.0000 H   0  0  0  0  0
    4.2690   -1.1900    0.0000 H   0  0  0  0  0
    1.4631   -1.1900    0.0000 H   0  0  0  0  0
    4.2690   -2.8100    0.0000 H   0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0
    2.8660   -3.6200    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  6  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  7  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 10  1  0  0  0
  8 20  1  0  0  0
  9 11  2  0  0  0
  9 21  1  0  0  0
 10 12  2  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 12 24  1  0  0  0
M  END
>  <ID>
556

>  <ID_CPDBAS_original>
1003

>  <Chemical name>
Nitroso-N-methyl-N-(2-phenyl)ethylamine

>  <CAS_RN>
13256-11-6

>  <TD50_Rat>
0.00998

$$$$
115083
 OpenBabel09110715422D

 50 49  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 O   0  0  0  0  0
    3.7321    0.2500    0.0000 N   0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0
    9.7942    0.7500    0.0000 C   0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0
   11.5263    0.7500    0.0000 C   0  0  0  0  0
   12.3923    0.2500    0.0000 C   0  0  0  0  0
   13.2583    0.7500    0.0000 C   0  0  0  0  0
   14.1244    0.2500    0.0000 C   0  0  0  0  0
   14.9904    0.7500    0.0000 C   0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0
   15.8564    0.2500    0.0000 C   0  0  0  0  0
    4.9966    1.2249    0.0000 H   0  0  0  0  0
    4.1995    1.2249    0.0000 H   0  0  0  0  0
    5.0656   -0.2249    0.0000 H   0  0  0  0  0
    5.8626   -0.2249    0.0000 H   0  0  0  0  0
    6.7287    1.2249    0.0000 H   0  0  0  0  0
    5.9316    1.2249    0.0000 H   0  0  0  0  0
    7.5947   -0.2249    0.0000 H   0  0  0  0  0
    6.7976   -0.2249    0.0000 H   0  0  0  0  0
    8.4607    1.2249    0.0000 H   0  0  0  0  0
    7.6636    1.2249    0.0000 H   0  0  0  0  0
    8.5297   -0.2249    0.0000 H   0  0  0  0  0
    9.3267   -0.2249    0.0000 H   0  0  0  0  0
   10.1928    1.2249    0.0000 H   0  0  0  0  0
    9.3957    1.2249    0.0000 H   0  0  0  0  0
   10.2617   -0.2249    0.0000 H   0  0  0  0  0
   11.0588   -0.2249    0.0000 H   0  0  0  0  0
   11.9248    1.2249    0.0000 H   0  0  0  0  0
   11.1278    1.2249    0.0000 H   0  0  0  0  0
   12.7908   -0.2249    0.0000 H   0  0  0  0  0
   11.9938   -0.2249    0.0000 H   0  0  0  0  0
   13.6569    1.2249    0.0000 H   0  0  0  0  0
   12.8598    1.2249    0.0000 H   0  0  0  0  0
   13.7258   -0.2249    0.0000 H   0  0  0  0  0
   14.5229   -0.2249    0.0000 H   0  0  0  0  0
   15.3889    1.2249    0.0000 H   0  0  0  0  0
   14.5919    1.2249    0.0000 H   0  0  0  0  0
    3.1121   -0.7500    0.0000 H   0  0  0  0  0
    3.7321   -1.3700    0.0000 H   0  0  0  0  0
    4.3521   -0.7500    0.0000 H   0  0  0  0  0
   15.5464   -0.2869    0.0000 H   0  0  0  0  0
   16.3933   -0.0600    0.0000 H   0  0  0  0  0
   16.1664    0.7869    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 17  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 18  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
M  END
>  <ID>
557

>  <ID_CPDBAS_original>
1004

>  <Chemical name>
N-Nitroso-N-methyl-N-tetradecylamine

>  <CAS_RN>
75881-20-8

>  <TD50_Rat>
1.65

$$$$
53394
 OpenBabel09110715422D

 38 37  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 O   0  0  0  0  0
    3.7321    0.2500    0.0000 N   0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0
    9.7942    0.7500    0.0000 C   0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0
   11.5263    0.7500    0.0000 C   0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0
   12.3923    0.2500    0.0000 C   0  0  0  0  0
    4.9966    1.2249    0.0000 H   0  0  0  0  0
    4.1995    1.2249    0.0000 H   0  0  0  0  0
    5.0656   -0.2249    0.0000 H   0  0  0  0  0
    5.8626   -0.2249    0.0000 H   0  0  0  0  0
    5.9316    1.2249    0.0000 H   0  0  0  0  0
    6.7287    1.2249    0.0000 H   0  0  0  0  0
    6.7976   -0.2249    0.0000 H   0  0  0  0  0
    7.5947   -0.2249    0.0000 H   0  0  0  0  0
    8.4607    1.2249    0.0000 H   0  0  0  0  0
    7.6636    1.2249    0.0000 H   0  0  0  0  0
    8.5297   -0.2249    0.0000 H   0  0  0  0  0
    9.3267   -0.2249    0.0000 H   0  0  0  0  0
   10.1928    1.2249    0.0000 H   0  0  0  0  0
    9.3957    1.2249    0.0000 H   0  0  0  0  0
   11.0588   -0.2249    0.0000 H   0  0  0  0  0
   10.2617   -0.2249    0.0000 H   0  0  0  0  0
   11.9248    1.2249    0.0000 H   0  0  0  0  0
   11.1278    1.2249    0.0000 H   0  0  0  0  0
    3.1121   -0.7500    0.0000 H   0  0  0  0  0
    3.7321   -1.3700    0.0000 H   0  0  0  0  0
    4.3521   -0.7500    0.0000 H   0  0  0  0  0
   12.0823   -0.2869    0.0000 H   0  0  0  0  0
   12.9292   -0.0600    0.0000 H   0  0  0  0  0
   12.7023    0.7869    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 13  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 14  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
M  END
>  <ID>
558

>  <ID_CPDBAS_original>
1005

>  <Chemical name>
N-Nitroso-N-methyldecylamine

>  <CAS_RN>
75881-22-0

>  <TD50_Rat>
1.26

$$$$
12699
 OpenBabel09110715422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0010    0.2500    0.0000 O   0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0
    4.2690    0.2500    0.0000 N   0  0  0  0  0
    2.5369    0.2500    0.0000 N   0  0  0  0  0
    5.1350   -0.2500    0.0000 N   0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0
    2.5369    0.8700    0.0000 H   0  0  0  0  0
    4.8890    1.2500    0.0000 H   0  0  0  0  0
    4.2690    1.8700    0.0000 H   0  0  0  0  0
    3.6490    1.2500    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2  7  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
M  END
>  <ID>
559

>  <ID_CPDBAS_original>
1006

>  <Chemical name>
N-Nitroso-N-methylurea

>  <CAS_RN>
684-93-5

>  <TD50_Rat>
0.0927

$$$$
148247
 OpenBabel09110715422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.2601   -1.5194    0.0000 O   0  0  0  0  0
    4.6261    1.5194    0.0000 O   0  0  0  0  0
    2.0000   -0.2593    0.0000 O   0  0  0  0  0
    3.7601    0.0194    0.0000 N   0  0  0  0  0
    3.7601    1.0194    0.0000 N   0  0  0  0  0
    4.2601   -1.5194    0.0000 C   0  0  0  0  0
    4.5691   -0.5684    0.0000 C   0  0  0  0  0
    2.9511   -0.5684    0.0000 C   0  0  0  0  0
    4.1953   -2.1360    0.0000 H   0  0  0  0  0
    4.8665   -1.6483    0.0000 H   0  0  0  0  0
    5.1355   -0.8205    0.0000 H   0  0  0  0  0
    4.8791   -0.0314    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1  8  1  0  0  0
  2  5  2  0  0  0
  3  8  2  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 10  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
M  END
>  <ID>
560

>  <ID_CPDBAS_original>
1007

>  <Chemical name>
3-Nitroso-2-oxazolidinone

>  <CAS_RN>
38347-74-9

>  <TD50_Rat>
0.385

$$$$
151883
 OpenBabel09110715422D

 20 19  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.0600    0.0000 O   0  0  0  0  0
    9.4651    0.0600    0.0000 O   0  0  0  0  0
    7.7331    1.0600    0.0000 O   0  0  0  0  0
    5.1350   -0.4400    0.0000 N   0  0  0  0  0
    8.5991   -0.4400    0.0000 N   0  0  0  0  0
    3.4030   -0.4400    0.0000 C   0  0  0  0  0
    4.2690    0.0600    0.0000 C   0  0  0  0  0
    6.0010    0.0600    0.0000 C   0  0  0  0  0
    6.8671   -0.4400    0.0000 C   0  0  0  0  0
    7.7331    0.0600    0.0000 C   0  0  0  0  0
    2.0000   -0.2500    0.0000 H   0  0  0  0  0
    5.1350   -1.0600    0.0000 H   0  0  0  0  0
    3.0044   -0.9149    0.0000 H   0  0  0  0  0
    3.8015   -0.9149    0.0000 H   0  0  0  0  0
    4.6675    0.5349    0.0000 H   0  0  0  0  0
    3.8705    0.5349    0.0000 H   0  0  0  0  0
    6.3996    0.5349    0.0000 H   0  0  0  0  0
    5.6025    0.5349    0.0000 H   0  0  0  0  0
    6.4685   -0.9149    0.0000 H   0  0  0  0  0
    7.2656   -0.9149    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 11  1  0  0  0
  2  5  2  0  0  0
  3 10  2  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  4 12  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
M  END
>  <ID>
561

>  <ID_CPDBAS_original>
1008

>  <Chemical name>
Nitroso-2-oxopropylethanolamine

>  <CAS_RN>
92177-49-6

>  <TD50_Rat>
1.8

$$$$
4338381
 OpenBabel09110715422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.0000    2.2500    0.0000 O   0  0  0  0  0
    4.5981   -2.2500    0.0000 O   0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0
    3.7321   -0.7500    0.0000 N   0  0  0  0  0
    4.5981   -1.2500    0.0000 N   0  0  0  0  0
    2.8660    1.7500    0.0000 N   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0
    4.3426    0.1423    0.0000 H   0  0  0  0  0
    3.9441    0.8326    0.0000 H   0  0  0  0  0
    1.7879    0.8326    0.0000 H   0  0  0  0  0
    1.3894    0.1423    0.0000 H   0  0  0  0  0
    2.4675   -1.7249    0.0000 H   0  0  0  0  0
    3.2646   -1.7249    0.0000 H   0  0  0  0  0
    1.3894   -0.6423    0.0000 H   0  0  0  0  0
    1.7879   -1.3326    0.0000 H   0  0  0  0  0
  1  6  2  0  0  0
  2  5  2  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4  9  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  8 10  1  0  0  0
  8 13  1  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
  9 16  1  0  0  0
 10 17  1  0  0  0
 10 18  1  0  0  0
M  END
>  <ID>
562

>  <ID_CPDBAS_original>
1009

>  <Chemical name>
di(N-Nitroso)-perhydropyrimidine

>  <CAS_RN>
15973-99-6

>  <TD50_Rat>
0.166

$$$$
41470
 OpenBabel09110715422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.7500    0.0000 O   0  0  0  0  0
    2.8660   -0.2500    0.0000 N   0  0  0  0  0
    2.8660   -1.2500    0.0000 N   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0
    3.9441   -0.3326    0.0000 H   0  0  0  0  0
    4.3426    0.3577    0.0000 H   0  0  0  0  0
    1.3894    0.3577    0.0000 H   0  0  0  0  0
    1.7879   -0.3326    0.0000 H   0  0  0  0  0
    4.3426    1.1423    0.0000 H   0  0  0  0  0
    3.9441    1.8326    0.0000 H   0  0  0  0  0
    1.4631    1.5600    0.0000 H   0  0  0  0  0
    2.8660    2.3700    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  4  6  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5  7  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6  8  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
M  END
>  <ID>
563

>  <ID_CPDBAS_original>
1010

>  <Chemical name>
Nitroso-1,2,3,6-tetrahydropyridine

>  <CAS_RN>
55556-92-8

>  <TD50_Rat>
0.0601

$$$$
54806
 OpenBabel09110715422D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.1830    0.0000 F   0  0  0  0  0
    2.3660    1.1830    0.0000 F   0  0  0  0  0
    3.3660   -0.5490    0.0000 F   0  0  0  0  0
    5.4641   -1.1830    0.0000 O   0  0  0  0  0
    4.5981    0.3170    0.0000 N   0  0  0  0  0
    4.5981   -0.6830    0.0000 N   0  0  0  0  0
    2.8660    0.3170    0.0000 C   0  0  0  0  0
    3.7321    0.8170    0.0000 C   0  0  0  0  0
    5.4641    0.8170    0.0000 C   0  0  0  0  0
    6.3301    0.3170    0.0000 C   0  0  0  0  0
    4.1306    1.2919    0.0000 H   0  0  0  0  0
    3.3335    1.2919    0.0000 H   0  0  0  0  0
    5.8626    1.2919    0.0000 H   0  0  0  0  0
    5.0656    1.2919    0.0000 H   0  0  0  0  0
    6.0201   -0.2199    0.0000 H   0  0  0  0  0
    6.8671    0.0070    0.0000 H   0  0  0  0  0
    6.6401    0.8539    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  2  7  1  0  0  0
  3  7  1  0  0  0
  4  6  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  7  8  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
  9 14  1  0  0  0
 10 15  1  0  0  0
 10 16  1  0  0  0
 10 17  1  0  0  0
M  END
>  <ID>
564

>  <ID_CPDBAS_original>
1011

>  <Chemical name>
N-Nitroso(2,2,2-trifluoroethyl) ethylamine

>  <CAS_RN>
82018-90-4

>  <TD50_Rat>
2.52

$$$$
150692
 OpenBabel09110715422D

 26 26  0  0  0  0  0  0  0  0999 V2000
    4.5981    2.2500    0.0000 O   0  0  0  0  0
    3.7321   -1.2500    0.0000 N   0  0  0  0  0
    3.7321    0.7500    0.0000 N   0  0  0  0  0
    3.7321    1.7500    0.0000 N   0  0  0  0  0
    3.7321   -2.2500    0.0000 C   0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    4.3521   -2.2500    0.0000 H   0  0  0  0  0
    3.7321   -2.8700    0.0000 H   0  0  0  0  0
    3.1121   -2.2500    0.0000 H   0  0  0  0  0
    5.7741   -0.7131    0.0000 H   0  0  0  0  0
    6.0010   -1.5600    0.0000 H   0  0  0  0  0
    5.1541   -1.7869    0.0000 H   0  0  0  0  0
    2.3100   -1.7869    0.0000 H   0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0
    1.6900   -0.7131    0.0000 H   0  0  0  0  0
    4.5981   -1.3700    0.0000 H   0  0  0  0  0
    2.8660   -1.3700    0.0000 H   0  0  0  0  0
    5.2087    0.1423    0.0000 H   0  0  0  0  0
    4.8101    0.8326    0.0000 H   0  0  0  0  0
    2.2554    0.1423    0.0000 H   0  0  0  0  0
    2.6540    0.8326    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2  5  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6  8  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7  9  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8 10  1  0  0  0
  8 21  1  0  0  0
  9 11  1  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
M  END
>  <ID>
565

>  <ID_CPDBAS_original>
1013

>  <Chemical name>
1-Nitroso-3,4,5-trimethylpiperazine

>  <CAS_RN>
75881-18-4

>  <TD50_Rat>
0.151

$$$$
137413
 OpenBabel09110715422D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.3301   -0.5000    0.0000 O   0  0  0  0  0
    8.0622    0.5000    0.0000 O   0  0  0  0  0
    3.7321   -1.0000    0.0000 O   0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0
    6.8671   -0.8100    0.0000 H   0  0  0  0  0
    8.5991    0.8100    0.0000 H   0  0  0  0  0
    6.8671    0.1900    0.0000 H   0  0  0  0  0
    7.5947    1.4749    0.0000 H   0  0  0  0  0
    6.7976    1.4749    0.0000 H   0  0  0  0  0
    5.0656    1.4749    0.0000 H   0  0  0  0  0
    5.8626    1.4749    0.0000 H   0  0  0  0  0
    4.1306    1.4749    0.0000 H   0  0  0  0  0
    3.3335    1.4749    0.0000 H   0  0  0  0  0
    2.8660   -0.1200    0.0000 H   0  0  0  0  0
    2.0000    1.6200    0.0000 H   0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 12  1  0  0  0
  2  7  1  0  0  0
  2 13  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 11  2  0  0  0
 10 21  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
M  END
>  <ID>
566

>  <ID_CPDBAS_original>
1014

>  <Chemical name>
N-Nitrosoallyl-2,3-dihydroxypropylamine

>  <CAS_RN>
88208-16-6

>  <TD50_Rat>
0.825

$$$$
124480
 OpenBabel09110715422D

 22 21  0  0  0  0  0  0  0  0999 V2000
    7.1962    1.0000    0.0000 O   0  0  0  0  0
    3.7321   -1.0000    0.0000 O   0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0
    7.7331    0.6900    0.0000 H   0  0  0  0  0
    6.8671    0.1900    0.0000 H   0  0  0  0  0
    5.0656    1.4749    0.0000 H   0  0  0  0  0
    5.8626    1.4749    0.0000 H   0  0  0  0  0
    4.1306    1.4749    0.0000 H   0  0  0  0  0
    3.3335    1.4749    0.0000 H   0  0  0  0  0
    5.7101   -0.5000    0.0000 H   0  0  0  0  0
    6.3301   -1.1200    0.0000 H   0  0  0  0  0
    6.9501   -0.5000    0.0000 H   0  0  0  0  0
    2.8660   -0.1200    0.0000 H   0  0  0  0  0
    2.0000    1.6200    0.0000 H   0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1 11  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 12  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  7  9  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  9 10  2  0  0  0
  9 20  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
M  END
>  <ID>
567

>  <ID_CPDBAS_original>
1015

>  <Chemical name>
N-Nitrosoallyl-2-hydroxypropylamine

>  <CAS_RN>
91308-70-2

>  <TD50_Rat>
0.877

$$$$
124481
 OpenBabel09110715422D

 20 19  0  0  0  0  0  0  0  0999 V2000
    3.7321   -1.0000    0.0000 O   0  0  0  0  0
    6.3301   -0.5000    0.0000 O   0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0
    5.0656    1.4749    0.0000 H   0  0  0  0  0
    5.8626    1.4749    0.0000 H   0  0  0  0  0
    4.1306    1.4749    0.0000 H   0  0  0  0  0
    3.3335    1.4749    0.0000 H   0  0  0  0  0
    7.5062    0.4631    0.0000 H   0  0  0  0  0
    7.7331    1.3100    0.0000 H   0  0  0  0  0
    6.8862    1.5369    0.0000 H   0  0  0  0  0
    2.8660   -0.1200    0.0000 H   0  0  0  0  0
    2.0000    1.6200    0.0000 H   0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2  8  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  5  8  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6  9  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  9 10  2  0  0  0
  9 18  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
M  END
>  <ID>
568

>  <ID_CPDBAS_original>
1016

>  <Chemical name>
N-Nitrosoallyl-2-oxopropylamine

>  <CAS_RN>
91308-71-3

>  <TD50_Rat>
0.335

$$$$
124479
 OpenBabel09110715422D

 19 18  0  0  0  0  0  0  0  0999 V2000
    7.1962    1.0000    0.0000 O   0  0  0  0  0
    3.7321   -1.0000    0.0000 O   0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0
    7.7331    0.6900    0.0000 H   0  0  0  0  0
    5.9316    0.0251    0.0000 H   0  0  0  0  0
    6.7287    0.0251    0.0000 H   0  0  0  0  0
    5.8626    1.4749    0.0000 H   0  0  0  0  0
    5.0656    1.4749    0.0000 H   0  0  0  0  0
    3.3335    1.4749    0.0000 H   0  0  0  0  0
    4.1306    1.4749    0.0000 H   0  0  0  0  0
    2.8660   -0.1200    0.0000 H   0  0  0  0  0
    2.0000    1.6200    0.0000 H   0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1 10  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8  9  2  0  0  0
  8 17  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
M  END
>  <ID>
569

>  <ID_CPDBAS_original>
1017

>  <Chemical name>
N-Nitrosoallylethanolamine

>  <CAS_RN>
91308-69-9

>  <TD50_Rat>
0.491

$$$$
46335
 OpenBabel09110715422D

 29 28  0  0  0  0  0  0  0  0999 V2000
    8.0622    0.0000    0.0000 O   0  0  0  0  0
    5.4641   -1.5000    0.0000 O   0  0  0  0  0
    7.1962    1.5000    0.0000 O   0  0  0  0  0
    6.3301    0.0000    0.0000 N   0  0  0  0  0
    6.3301   -1.0000    0.0000 N   0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0
    9.7942   -0.0000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0
    8.5297    0.9749    0.0000 H   0  0  0  0  0
    9.3267    0.9749    0.0000 H   0  0  0  0  0
    5.0656    0.9749    0.0000 H   0  0  0  0  0
    5.8626    0.9749    0.0000 H   0  0  0  0  0
    4.1995   -0.4749    0.0000 H   0  0  0  0  0
    4.9966   -0.4749    0.0000 H   0  0  0  0  0
    4.1306    0.9749    0.0000 H   0  0  0  0  0
    3.3335    0.9749    0.0000 H   0  0  0  0  0
    2.4675   -0.4749    0.0000 H   0  0  0  0  0
    3.2646   -0.4749    0.0000 H   0  0  0  0  0
    9.4842   -0.5369    0.0000 H   0  0  0  0  0
   10.3312   -0.3100    0.0000 H   0  0  0  0  0
   10.1042    0.5369    0.0000 H   0  0  0  0  0
    2.3100    1.0369    0.0000 H   0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0
    1.6900   -0.0369    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 13  1  0  0  0
  2  5  2  0  0  0
  3 13  2  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 13  1  0  0  0
  6 11  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  9 10  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
 10 12  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
M  END
>  <ID>
570

>  <ID_CPDBAS_original>
1018

>  <Chemical name>
Nitrosoamylurethane

>  <CAS_RN>
64005-62-5

>  <TD50_Rat>
1.01

$$$$
14335
 OpenBabel09110715422D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.3301   -1.7500    0.0000 O   0  0  0  0  0
    5.4641   -0.2500    0.0000 N   0  0  0  0  0
    5.4641   -1.2500    0.0000 N   0  0  0  0  0
    2.0000   -0.2500    0.0000 N   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0
    4.5981   -0.3700    0.0000 H   0  0  0  0  0
    6.5422   -0.3326    0.0000 H   0  0  0  0  0
    6.9407    0.3577    0.0000 H   0  0  0  0  0
    4.3860    1.8326    0.0000 H   0  0  0  0  0
    3.9875    1.1423    0.0000 H   0  0  0  0  0
    6.9407    1.1423    0.0000 H   0  0  0  0  0
    6.5422    1.8326    0.0000 H   0  0  0  0  0
    5.8626    2.2249    0.0000 H   0  0  0  0  0
    5.0656    2.2249    0.0000 H   0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  4 11  1  0  0  0
  4 12  2  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  5 15  1  0  0  0
  6  8  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7  9  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 11 24  1  0  0  0
 12 14  1  0  0  0
 12 25  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 27  1  0  0  0
M  END
>  <ID>
571

>  <ID_CPDBAS_original>
1019

>  <Chemical name>
Nitrosoanabasine

>  <CAS_RN>
1133-64-8

>  <TD50_Rat>
11.9

$$$$
92336
 OpenBabel09110715422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.6783    1.1708    0.0000 S   0  0  0  0  0
    9.2619   -1.3660    0.0000 O   0  0  0  0  0
    6.2619   -1.3660    0.0000 O   0  0  0  0  0
    7.7619   -0.5000    0.0000 N   0  0  0  0  0
    6.2619    0.3660    0.0000 N   0  0  0  0  0
    8.2619   -1.3660    0.0000 N   0  0  0  0  0
    4.6783   -0.4387    0.0000 N   0  0  0  0  0
    8.2619    0.3660    0.0000 C   0  0  0  0  0
    6.7619   -0.5000    0.0000 C   0  0  0  0  0
    5.2619    0.3660    0.0000 C   0  0  0  0  0
    3.7321    0.8660    0.0000 C   0  0  0  0  0
    3.7321   -0.1340    0.0000 C   0  0  0  0  0
    2.8660    1.3660    0.0000 C   0  0  0  0  0
    2.8660   -0.6340    0.0000 C   0  0  0  0  0
    2.0000    0.8660    0.0000 C   0  0  0  0  0
    2.0000   -0.1340    0.0000 C   0  0  0  0  0
    6.5719    0.9030    0.0000 H   0  0  0  0  0
    8.7988    0.0560    0.0000 H   0  0  0  0  0
    8.5719    0.9030    0.0000 H   0  0  0  0  0
    7.7249    0.6760    0.0000 H   0  0  0  0  0
    2.8660    1.9860    0.0000 H   0  0  0  0  0
    2.8660   -1.2540    0.0000 H   0  0  0  0  0
    1.4631    1.1760    0.0000 H   0  0  0  0  0
    1.4631   -0.4440    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  1 11  1  0  0  0
  2  6  2  0  0  0
  3  9  2  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 17  1  0  0  0
  7 10  2  0  0  0
  7 12  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 12 14  2  0  0  0
 13 15  1  0  0  0
 13 21  1  0  0  0
 14 16  1  0  0  0
 14 22  1  0  0  0
 15 16  2  0  0  0
 15 23  1  0  0  0
 16 24  1  0  0  0
M  END
>  <ID>
572

>  <ID_CPDBAS_original>
1020

>  <Chemical name>
N-Nitrosobenzthiazuron

>  <CAS_RN>
51542-33-7

>  <TD50_Rat>
1.13

$$$$
40828
 OpenBabel09110715422D

 25 24  0  0  0  0  0  0  0  0999 V2000
    7.7331    1.0000    0.0000 O   0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0
    4.2690   -1.0000    0.0000 O   0  0  0  0  0
    5.1350    0.5000    0.0000 N   0  0  0  0  0
    5.1350   -0.5000    0.0000 N   0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0
    8.2700    0.6900    0.0000 H   0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0
    3.4030    1.1200    0.0000 H   0  0  0  0  0
    7.4040    0.1900    0.0000 H   0  0  0  0  0
    6.3996    1.4749    0.0000 H   0  0  0  0  0
    5.6025    1.4749    0.0000 H   0  0  0  0  0
    4.6675    1.4749    0.0000 H   0  0  0  0  0
    3.8705    1.4749    0.0000 H   0  0  0  0  0
    6.8671   -1.1200    0.0000 H   0  0  0  0  0
    7.4871   -0.5000    0.0000 H   0  0  0  0  0
    6.2471   -0.5000    0.0000 H   0  0  0  0  0
    2.7830   -0.5000    0.0000 H   0  0  0  0  0
    3.4030   -1.1200    0.0000 H   0  0  0  0  0
    4.0230   -0.5000    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 12  1  0  0  0
  2  7  1  0  0  0
  2 13  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  6  8  1  0  0  0
  6 10  1  0  0  0
  6 15  1  0  0  0
  7  9  1  0  0  0
  7 11  1  0  0  0
  7 14  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
M  END
>  <ID>
573

>  <ID_CPDBAS_original>
1021

>  <Chemical name>
N-Nitrosobis(2-hydroxypropyl)amine

>  <CAS_RN>
53609-64-6

>  <TD50_Rat>
0.846

$$$$
43371
 OpenBabel09110715422D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.7321   -1.0000    0.0000 O   0  0  0  0  0
    2.8660   -0.5000    0.0000 O   0  0  0  0  0
    6.3301   -0.5000    0.0000 O   0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    3.3335    1.4749    0.0000 H   0  0  0  0  0
    4.1306    1.4749    0.0000 H   0  0  0  0  0
    5.0656    1.4749    0.0000 H   0  0  0  0  0
    5.8626    1.4749    0.0000 H   0  0  0  0  0
    7.5062    0.4631    0.0000 H   0  0  0  0  0
    7.7331    1.3100    0.0000 H   0  0  0  0  0
    6.8862    1.5369    0.0000 H   0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2 11  2  0  0  0
  3 10  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  7 10  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8 10  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  9 11  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
M  END
>  <ID>
574

>  <ID_CPDBAS_original>
1022

>  <Chemical name>
N-Nitrosobis(2-oxopropyl)amine

>  <CAS_RN>
60599-38-4

>  <TD50_Rat>
0.491

$$$$
12267
 OpenBabel09110715422D

 17 16  0  0  0  0  0  0  0  0999 V2000
    7.1962   -0.1830    0.0000 F   0  0  0  0  0
    6.8301    1.1830    0.0000 F   0  0  0  0  0
    5.8301   -0.5490    0.0000 F   0  0  0  0  0
    2.0000   -0.1830    0.0000 F   0  0  0  0  0
    2.3660    1.1830    0.0000 F   0  0  0  0  0
    3.3660   -0.5490    0.0000 F   0  0  0  0  0
    3.7321   -1.1830    0.0000 O   0  0  0  0  0
    4.5981    0.3170    0.0000 N   0  0  0  0  0
    4.5981   -0.6830    0.0000 N   0  0  0  0  0
    6.3301    0.3170    0.0000 C   0  0  0  0  0
    2.8660    0.3170    0.0000 C   0  0  0  0  0
    3.7321    0.8170    0.0000 C   0  0  0  0  0
    5.4641    0.8170    0.0000 C   0  0  0  0  0
    5.8626    1.2919    0.0000 H   0  0  0  0  0
    5.0656    1.2919    0.0000 H   0  0  0  0  0
    4.1306    1.2919    0.0000 H   0  0  0  0  0
    3.3335    1.2919    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  2 10  1  0  0  0
  3 10  1  0  0  0
  4 11  1  0  0  0
  5 11  1  0  0  0
  6 11  1  0  0  0
  7  9  2  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  8 13  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
M  END
>  <ID>
575

>  <ID_CPDBAS_original>
1023

>  <Chemical name>
N-Nitrosobis(2,2,2-trifluoroethyl) amine

>  <CAS_RN>
625-89-8

>  <TD50_Rat>
NP

$$$$
52445
 OpenBabel09110715422D

 34 34  0  0  0  0  0  0  0  0999 V2000
    4.0337   -1.0999    0.0000 S   0  0  0  0  0
    2.0000    3.4678    0.0000 O   0  0  0  0  0
    3.4013    2.4497    0.0000 N   0  0  0  0  0
    4.9836    3.1542    0.0000 N   0  0  0  0  0
    3.3526   -4.3613    0.0000 N   0  0  0  0  0
    2.9945    3.3633    0.0000 N   0  0  0  0  0
    4.8025    1.4317    0.0000 N   0  0  0  0  0
    2.8526   -2.8225    0.0000 N   0  0  0  0  0
    4.1701    4.9813    0.0000 N   0  0  0  0  0
    4.6215   -0.2909    0.0000 C   0  0  0  0  0
    4.2147    0.6226    0.0000 C   0  0  0  0  0
    4.4404   -2.0135    0.0000 C   0  0  0  0  0
    2.8135    1.6407    0.0000 C   0  0  0  0  0
    5.1127   -4.0826    0.0000 C   0  0  0  0  0
    4.3958    2.3452    0.0000 C   0  0  0  0  0
    4.1617   -3.7735    0.0000 C   0  0  0  0  0
    3.8526   -2.8225    0.0000 C   0  0  0  0  0
    2.5436   -3.7735    0.0000 C   0  0  0  0  0
    4.5768    4.0678    0.0000 C   0  0  0  0  0
    5.6002    3.0894    0.0000 H   0  0  0  0  0
    3.3526   -4.9813    0.0000 H   0  0  0  0  0
    5.0522   -0.7369    0.0000 H   0  0  0  0  0
    5.1355    0.0558    0.0000 H   0  0  0  0  0
    3.7840    1.0686    0.0000 H   0  0  0  0  0
    3.7007    0.2759    0.0000 H   0  0  0  0  0
    4.8711   -2.4595    0.0000 H   0  0  0  0  0
    4.9544   -1.6668    0.0000 H   0  0  0  0  0
    2.3119    2.0051    0.0000 H   0  0  0  0  0
    2.4490    1.1391    0.0000 H   0  0  0  0  0
    3.3151    1.2763    0.0000 H   0  0  0  0  0
    5.7024   -4.2741    0.0000 H   0  0  0  0  0
    5.3043   -3.4929    0.0000 H   0  0  0  0  0
    4.9211   -4.6722    0.0000 H   0  0  0  0  0
    1.9540   -3.9651    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  1 12  1  0  0  0
  2  6  2  0  0  0
  3  6  1  0  0  0
  3 13  1  0  0  0
  3 15  1  0  0  0
  4 15  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5 16  1  0  0  0
  5 18  1  0  0  0
  5 21  1  0  0  0
  7 11  1  0  0  0
  7 15  2  0  0  0
  8 17  1  0  0  0
  8 18  2  0  0  0
  9 19  3  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 12 17  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 16  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 16 17  2  0  0  0
 18 34  1  0  0  0
M  END
>  <ID>
576

>  <ID_CPDBAS_original>
1025

>  <Chemical name>
N-Nitrosocimetidine

>  <CAS_RN>
73785-40-7

>  <TD50_Rat>
NP

$$$$
13542
 OpenBabel09110715422D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.5981   -1.0000    0.0000 O   0  0  0  0  0
    5.4641    0.5000    0.0000 N   0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0
    4.1995    1.4749    0.0000 H   0  0  0  0  0
    6.7287    1.4749    0.0000 H   0  0  0  0  0
    5.9316    1.4749    0.0000 H   0  0  0  0  0
    4.9966    1.4749    0.0000 H   0  0  0  0  0
    4.1306    0.0251    0.0000 H   0  0  0  0  0
    3.3335    0.0251    0.0000 H   0  0  0  0  0
    6.7976    0.0251    0.0000 H   0  0  0  0  0
    7.5947    0.0251    0.0000 H   0  0  0  0  0
    2.4675    1.4749    0.0000 H   0  0  0  0  0
    3.2646    1.4749    0.0000 H   0  0  0  0  0
    7.6636    1.4749    0.0000 H   0  0  0  0  0
    8.4607    1.4749    0.0000 H   0  0  0  0  0
    9.2382    1.0369    0.0000 H   0  0  0  0  0
    9.4651    0.1900    0.0000 H   0  0  0  0  0
    8.6182   -0.0369    0.0000 H   0  0  0  0  0
    1.6900    1.0369    0.0000 H   0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0
    2.3100   -0.0369    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  4  6  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  7  1  0  0  0
  5 12  1  0  0  0
  5 15  1  0  0  0
  6  8  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  9  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8 11  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
M  END
>  <ID>
577

>  <ID_CPDBAS_original>
1026

>  <Chemical name>
Nitrosodibutylamine

>  <CAS_RN>
924-16-3

>  <TD50_Rat>
0.691

$$$$
14223
 OpenBabel09110715422D

 19 18  0  0  0  0  0  0  0  0999 V2000
    7.7331    1.0000    0.0000 O   0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0
    4.2690   -1.0000    0.0000 O   0  0  0  0  0
    5.1350    0.5000    0.0000 N   0  0  0  0  0
    5.1350   -0.5000    0.0000 N   0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0
    8.2700    0.6900    0.0000 H   0  0  0  0  0
    6.4685    0.0251    0.0000 H   0  0  0  0  0
    7.2656    0.0251    0.0000 H   0  0  0  0  0
    3.0044    0.0251    0.0000 H   0  0  0  0  0
    3.8015    0.0251    0.0000 H   0  0  0  0  0
    6.3996    1.4749    0.0000 H   0  0  0  0  0
    5.6025    1.4749    0.0000 H   0  0  0  0  0
    4.6675    1.4749    0.0000 H   0  0  0  0  0
    3.8705    1.4749    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 11  1  0  0  0
  2  7  1  0  0  0
  2 10  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  6  8  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  7  9  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
M  END
>  <ID>
578

>  <ID_CPDBAS_original>
1027

>  <Chemical name>
N-Nitrosodiethanolamine

>  <CAS_RN>
1116-54-7

>  <TD50_Rat>
3.17

$$$$
5921
 OpenBabel09110715422D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.8660   -1.0000    0.0000 O   0  0  0  0  0
    3.7321    0.5000    0.0000 N   0  0  0  0  0
    3.7321   -0.5000    0.0000 N   0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    4.9966    1.4749    0.0000 H   0  0  0  0  0
    4.1995    1.4749    0.0000 H   0  0  0  0  0
    3.2646    1.4749    0.0000 H   0  0  0  0  0
    2.4675    1.4749    0.0000 H   0  0  0  0  0
    2.3100   -0.0369    0.0000 H   0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0
    1.6900    1.0369    0.0000 H   0  0  0  0  0
    5.7741    1.0369    0.0000 H   0  0  0  0  0
    6.0010    0.1900    0.0000 H   0  0  0  0  0
    5.1541   -0.0369    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7 12  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
M  END
>  <ID>
579

>  <ID_CPDBAS_original>
1028

>  <Chemical name>
N-Nitrosodiethylamine

>  <CAS_RN>
55-18-5

>  <TD50_Rat>
0.0265

$$$$
6124
 OpenBabel09110715422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.2500    0.0000 O   0  0  0  0  0
    2.8660    0.2500    0.0000 N   0  0  0  0  0
    3.7321    0.7500    0.0000 N   0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0
    2.2460   -0.7500    0.0000 H   0  0  0  0  0
    2.8660   -1.3700    0.0000 H   0  0  0  0  0
    3.4860   -0.7500    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
M  END
>  <ID>
580

>  <ID_CPDBAS_original>
1029

>  <Chemical name>
N-Nitrosodimethylamine

>  <CAS_RN>
62-75-9

>  <TD50_Rat>
0.0959

$$$$
6838
 OpenBabel09110715422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.0000    2.0000    0.0000 O   0  0  0  0  0
    2.8660    0.5000    0.0000 N   0  0  0  0  0
    2.0000    1.0000    0.0000 N   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    3.7321    2.0000    0.0000 C   0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0
    4.2690   -0.6900    0.0000 H   0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0
    4.5981   -0.1200    0.0000 H   0  0  0  0  0
    3.1951    2.3100    0.0000 H   0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0
    6.0010    0.6900    0.0000 H   0  0  0  0  0
    4.5981    3.1200    0.0000 H   0  0  0  0  0
    2.8660   -3.1200    0.0000 H   0  0  0  0  0
    6.0010    2.3100    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  4  6  2  0  0  0
  4  7  1  0  0  0
  5  8  2  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
  6 16  1  0  0  0
  7 11  2  0  0  0
  7 17  1  0  0  0
  8 12  1  0  0  0
  8 18  1  0  0  0
  9 13  2  0  0  0
  9 19  1  0  0  0
 10 15  2  0  0  0
 10 20  1  0  0  0
 11 15  1  0  0  0
 11 21  1  0  0  0
 12 14  2  0  0  0
 12 22  1  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 14 25  1  0  0  0
 15 24  1  0  0  0
M  END
>  <ID>
581

>  <ID_CPDBAS_original>
1030

>  <Chemical name>
N-Nitrosodiphenylamine

>  <CAS_RN>
86-30-6

>  <TD50_Rat>
167

$$$$
9074
 OpenBabel09110715422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.0000   -3.2500    0.0000 O   0  0  0  0  0
    2.8660    1.2500    0.0000 N   0  0  0  0  0
    2.8660   -2.7500    0.0000 N   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.7321    1.7500    0.0000 C   0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    2.7500    0.0000 C   0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0
    2.3291    1.5600    0.0000 H   0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0
    3.1951    3.0600    0.0000 H   0  0  0  0  0
    4.5981    0.6300    0.0000 H   0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0
    4.5981    3.8700    0.0000 H   0  0  0  0  0
    6.0010    1.4400    0.0000 H   0  0  0  0  0
    6.0010    3.0600    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2 16  1  0  0  0
  3  6  1  0  0  0
  4  7  1  0  0  0
  4  8  2  0  0  0
  5  9  2  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  6 12  2  0  0  0
  7 11  2  0  0  0
  7 17  1  0  0  0
  8 12  1  0  0  0
  8 18  1  0  0  0
  9 13  1  0  0  0
  9 19  1  0  0  0
 10 14  2  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 12 22  1  0  0  0
 13 15  2  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 25  1  0  0  0
M  END
>  <ID>
582

>  <ID_CPDBAS_original>
1031

>  <Chemical name>
p-Nitrosodiphenylamine

>  <CAS_RN>
156-10-5

>  <TD50_Rat>
201

$$$$
12130
 OpenBabel09110715422D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.7321   -1.0000    0.0000 O   0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0
    3.3335    1.4749    0.0000 H   0  0  0  0  0
    4.1306    1.4749    0.0000 H   0  0  0  0  0
    5.0656    1.4749    0.0000 H   0  0  0  0  0
    5.8626    1.4749    0.0000 H   0  0  0  0  0
    5.9316    0.0251    0.0000 H   0  0  0  0  0
    6.7287    0.0251    0.0000 H   0  0  0  0  0
    2.4675    0.0251    0.0000 H   0  0  0  0  0
    3.2646    0.0251    0.0000 H   0  0  0  0  0
    7.5062    0.4631    0.0000 H   0  0  0  0  0
    7.7331    1.3100    0.0000 H   0  0  0  0  0
    6.8862    1.5369    0.0000 H   0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  4  6  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6  8  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  7  9  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
M  END
>  <ID>
583

>  <ID_CPDBAS_original>
1032

>  <Chemical name>
N-Nitrosodipropylamine

>  <CAS_RN>
621-64-7

>  <TD50_Rat>
0.186

$$$$
130741
 OpenBabel09110715422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.2500    0.0000 S   0  0  0  0  0
    3.7321    1.2500    0.0000 S   0  0  0  0  0
    2.0000   -1.7500    0.0000 O   0  0  0  0  0
    2.8660   -0.2500    0.0000 N   0  0  0  0  0
    2.8660   -1.2500    0.0000 N   0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    3.2646    2.2249    0.0000 H   0  0  0  0  0
    2.4675    2.2249    0.0000 H   0  0  0  0  0
    1.3894    0.3577    0.0000 H   0  0  0  0  0
    1.7879   -0.3326    0.0000 H   0  0  0  0  0
    3.9441   -0.3326    0.0000 H   0  0  0  0  0
    4.3426    0.3577    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  2  6  1  0  0  0
  2  8  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  6  9  1  0  0  0
  6 10  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  8 13  1  0  0  0
  8 14  1  0  0  0
M  END
>  <ID>
584

>  <ID_CPDBAS_original>
1033

>  <Chemical name>
N-Nitrosodithiazine

>  <CAS_RN>
114282-83-6

>  <TD50_Rat>
NP

$$$$
38523
 OpenBabel09110715422D

 39 39  0  0  0  0  0  0  0  0999 V2000
    3.2080   -2.8089    0.0000 O   0  0  0  0  0
    4.0741   -1.3089    0.0000 N   0  0  0  0  0
    4.0741   -2.3089    0.0000 N   0  0  0  0  0
    5.0450   -1.0696    0.0000 C   0  0  0  0  0
    3.1031   -1.0696    0.0000 C   0  0  0  0  0
    2.3546   -0.4065    0.0000 C   0  0  0  0  0
    5.7935   -0.4065    0.0000 C   0  0  0  0  0
    6.1481    0.5285    0.0000 C   0  0  0  0  0
    2.0000    0.5285    0.0000 C   0  0  0  0  0
    6.0276    1.5212    0.0000 C   0  0  0  0  0
    2.1205    1.5212    0.0000 C   0  0  0  0  0
    5.4595    2.3442    0.0000 C   0  0  0  0  0
    2.6886    2.3442    0.0000 C   0  0  0  0  0
    3.5741    2.8089    0.0000 C   0  0  0  0  0
    4.5741    2.8089    0.0000 C   0  0  0  0  0
    3.3912   -0.5206    0.0000 H   0  0  0  0  0
    2.5541   -1.3577    0.0000 H   0  0  0  0  0
    4.7569   -0.5206    0.0000 H   0  0  0  0  0
    4.9703   -1.6851    0.0000 H   0  0  0  0  0
    2.8649   -0.0543    0.0000 H   0  0  0  0  0
    1.7346   -0.4065    0.0000 H   0  0  0  0  0
    5.2833   -0.0543    0.0000 H   0  0  0  0  0
    6.0134   -0.9862    0.0000 H   0  0  0  0  0
    6.6122    0.1174    0.0000 H   0  0  0  0  0
    5.5326    0.6033    0.0000 H   0  0  0  0  0
    1.4510    0.8166    0.0000 H   0  0  0  0  0
    2.6155    0.6033    0.0000 H   0  0  0  0  0
    5.4479    1.3014    0.0000 H   0  0  0  0  0
    6.6296    1.3729    0.0000 H   0  0  0  0  0
    1.7683    2.0315    0.0000 H   0  0  0  0  0
    2.7002    1.3014    0.0000 H   0  0  0  0  0
    2.6139    2.9597    0.0000 H   0  0  0  0  0
    3.0997    1.8801    0.0000 H   0  0  0  0  0
    5.0484    1.8801    0.0000 H   0  0  0  0  0
    6.0615    2.4926    0.0000 H   0  0  0  0  0
    3.7224    2.2070    0.0000 H   0  0  0  0  0
    3.7939    3.3886    0.0000 H   0  0  0  0  0
    4.4257    2.2070    0.0000 H   0  0  0  0  0
    5.0381    3.2201    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  4  7  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  9  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 10  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 11  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 12  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 13  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 15  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
M  END
>  <ID>
585

>  <ID_CPDBAS_original>
1034

>  <Chemical name>
Nitrosododecamethyleneimine

>  <CAS_RN>
40580-89-0

>  <TD50_Rat>
10.9

$$$$
28638
 OpenBabel09110715422D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.5000    0.0000 O   0  0  0  0  0
    4.5981    3.0000    0.0000 O   0  0  0  0  0
    3.7321    1.5000    0.0000 N   0  0  0  0  0
    4.5981    2.0000    0.0000 N   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    3.7321   -1.5000    0.0000 C   0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0
    3.7321   -2.5000    0.0000 C   0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0
    2.0000    1.1200    0.0000 H   0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0
    2.8660    0.6200    0.0000 H   0  0  0  0  0
    3.1760    2.5369    0.0000 H   0  0  0  0  0
    2.3291    2.3100    0.0000 H   0  0  0  0  0
    2.5560    1.4631    0.0000 H   0  0  0  0  0
    5.1350   -0.3100    0.0000 H   0  0  0  0  0
    4.9081    0.5369    0.0000 H   0  0  0  0  0
    4.2881   -0.5369    0.0000 H   0  0  0  0  0
    4.2690   -1.1900    0.0000 H   0  0  0  0  0
    1.4631   -1.1900    0.0000 H   0  0  0  0  0
    4.2690   -2.8100    0.0000 H   0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0
    2.8660   -3.6200    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 15  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 16  1  0  0  0
  6  9  1  0  0  0
  6 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 12  1  0  0  0
 10 24  1  0  0  0
 11 13  2  0  0  0
 11 25  1  0  0  0
 12 14  2  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 28  1  0  0  0
M  END
>  <ID>
586

>  <ID_CPDBAS_original>
1035

>  <Chemical name>
N-Nitrosoephedrine

>  <CAS_RN>
17608-59-2

>  <TD50_Rat>
95.2

$$$$
25418
 OpenBabel09110715422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 O   0  0  0  0  0
    3.7321    0.2500    0.0000 N   0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    4.9966    1.2249    0.0000 H   0  0  0  0  0
    4.1995    1.2249    0.0000 H   0  0  0  0  0
    3.1121   -0.7500    0.0000 H   0  0  0  0  0
    3.7321   -1.3700    0.0000 H   0  0  0  0  0
    4.3521   -0.7500    0.0000 H   0  0  0  0  0
    5.1541   -0.2869    0.0000 H   0  0  0  0  0
    6.0010   -0.0600    0.0000 H   0  0  0  0  0
    5.7741    0.7869    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
M  END
>  <ID>
587

>  <ID_CPDBAS_original>
1036

>  <Chemical name>
Nitrosoethylmethylamine

>  <CAS_RN>
10595-95-6

>  <TD50_Rat>
0.0503

$$$$
11977
 OpenBabel09110715422D

 20 19  0  0  0  0  0  0  0  0999 V2000
    5.4641    0.0000    0.0000 O   0  0  0  0  0
    2.8660   -1.5000    0.0000 O   0  0  0  0  0
    4.5981    1.5000    0.0000 O   0  0  0  0  0
    3.7321    0.0000    0.0000 N   0  0  0  0  0
    3.7321   -1.0000    0.0000 N   0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    5.9316    0.9749    0.0000 H   0  0  0  0  0
    6.7287    0.9749    0.0000 H   0  0  0  0  0
    2.4675    0.9749    0.0000 H   0  0  0  0  0
    3.2646    0.9749    0.0000 H   0  0  0  0  0
    6.8862   -0.5369    0.0000 H   0  0  0  0  0
    7.7331   -0.3100    0.0000 H   0  0  0  0  0
    7.5062    0.5369    0.0000 H   0  0  0  0  0
    1.6900    0.5369    0.0000 H   0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0
    2.3100   -0.5369    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 10  1  0  0  0
  2  5  2  0  0  0
  3 10  2  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 10  1  0  0  0
  6  8  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  7  9  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
M  END
>  <ID>
588

>  <ID_CPDBAS_original>
1037

>  <Chemical name>
Nitrosoethylurethane

>  <CAS_RN>
614-95-9

>  <TD50_Rat>
0.0904

$$$$
62103
 OpenBabel09110715422D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.8660    2.0000    0.0000 O   0  0  0  0  0
    5.4641   -2.5000    0.0000 O   0  0  0  0  0
    2.0000    0.5000    0.0000 O   0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0
    4.5981   -2.0000    0.0000 N   0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0
    2.3100    3.0369    0.0000 H   0  0  0  0  0
    1.4631    2.8100    0.0000 H   0  0  0  0  0
    1.6900    1.9631    0.0000 H   0  0  0  0  0
    5.6762   -1.0826    0.0000 H   0  0  0  0  0
    6.0747   -0.3923    0.0000 H   0  0  0  0  0
    3.1215   -0.3923    0.0000 H   0  0  0  0  0
    3.5200   -1.0826    0.0000 H   0  0  0  0  0
    6.0747    0.3923    0.0000 H   0  0  0  0  0
    5.6762    1.0826    0.0000 H   0  0  0  0  0
    4.5981    1.6200    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 10  1  0  0  0
  2  5  2  0  0  0
  3 10  2  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  7  9  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8 11  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  9 12  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 22  1  0  0  0
M  END
>  <ID>
589

>  <ID_CPDBAS_original>
1038

>  <Chemical name>
N-Nitrosoguvacoline

>  <CAS_RN>
55557-02-3

>  <TD50_Rat>
NP

$$$$
30360
 OpenBabel09110715422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.4810   -2.0657    0.0000 O   0  0  0  0  0
    3.7071   -0.3485    0.0000 N   0  0  0  0  0
    4.0898   -1.2724    0.0000 N   0  0  0  0  0
    2.7071   -0.3485    0.0000 C   0  0  0  0  0
    4.4142    0.3586    0.0000 C   0  0  0  0  0
    2.0000    0.3586    0.0000 C   0  0  0  0  0
    4.4142    1.3586    0.0000 C   0  0  0  0  0
    2.0000    1.3586    0.0000 C   0  0  0  0  0
    3.7071    2.0657    0.0000 C   0  0  0  0  0
    2.7071    2.0657    0.0000 C   0  0  0  0  0
    5.0131    0.5191    0.0000 H   0  0  0  0  0
    4.7242   -0.1783    0.0000 H   0  0  0  0  0
    2.8676   -0.9474    0.0000 H   0  0  0  0  0
    2.1702   -0.6585    0.0000 H   0  0  0  0  0
    1.4011    0.5191    0.0000 H   0  0  0  0  0
    1.6900   -0.1783    0.0000 H   0  0  0  0  0
    5.0131    1.1981    0.0000 H   0  0  0  0  0
    4.7242    1.8956    0.0000 H   0  0  0  0  0
    1.6900    1.8956    0.0000 H   0  0  0  0  0
    1.4011    1.1981    0.0000 H   0  0  0  0  0
    4.2440    2.3757    0.0000 H   0  0  0  0  0
    3.5466    2.6646    0.0000 H   0  0  0  0  0
    2.8676    2.6646    0.0000 H   0  0  0  0  0
    2.1702    2.3757    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  4  6  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  7  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6  8  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7  9  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  8 10  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
M  END
>  <ID>
590

>  <ID_CPDBAS_original>
1039

>  <Chemical name>
Nitrosoheptamethyleneimine

>  <CAS_RN>
20917-49-1

>  <TD50_Rat>
0.0378

$$$$
93239
 OpenBabel09110715422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.6261    1.9239    0.0000 O   0  0  0  0  0
    2.0000    0.1452    0.0000 O   0  0  0  0  0
    4.8479   -1.9239    0.0000 O   0  0  0  0  0
    3.7601    0.4239    0.0000 N   0  0  0  0  0
    3.2601   -1.1149    0.0000 N   0  0  0  0  0
    3.7601    1.4239    0.0000 N   0  0  0  0  0
    4.5691   -0.1639    0.0000 C   0  0  0  0  0
    2.9511   -0.1639    0.0000 C   0  0  0  0  0
    4.2601   -1.1149    0.0000 C   0  0  0  0  0
    2.8956   -1.6165    0.0000 H   0  0  0  0  0
    5.1355   -0.4160    0.0000 H   0  0  0  0  0
    4.8791    0.3731    0.0000 H   0  0  0  0  0
  1  6  2  0  0  0
  2  8  2  0  0  0
  3  9  2  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  7  9  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
M  END
>  <ID>
591

>  <ID_CPDBAS_original>
1041

>  <Chemical name>
1-Nitrosohydantoin

>  <CAS_RN>
42579-28-2

>  <TD50_Rat>
43.8

$$$$
269021
 OpenBabel09110715422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.1807   -1.9239    0.0000 O   0  0  0  0  0
    2.5897   -0.5240    0.0000 O   0  0  0  0  0
    5.9589    1.9239    0.0000 O   0  0  0  0  0
    3.1249    1.1233    0.0000 O   0  0  0  0  0
    5.0929    0.4239    0.0000 N   0  0  0  0  0
    5.0929    1.4239    0.0000 N   0  0  0  0  0
    5.5929   -1.1149    0.0000 C   0  0  0  0  0
    4.2839   -0.1639    0.0000 C   0  0  0  0  0
    5.9019   -0.1639    0.0000 C   0  0  0  0  0
    4.5929   -1.1149    0.0000 C   0  0  0  0  0
    3.3328    0.1452    0.0000 C   0  0  0  0  0
    6.7973   -1.8591    0.0000 H   0  0  0  0  0
    2.0000   -0.3324    0.0000 H   0  0  0  0  0
    6.2052   -1.0179    0.0000 H   0  0  0  0  0
    4.1869    0.4485    0.0000 H   0  0  0  0  0
    6.4683   -0.4160    0.0000 H   0  0  0  0  0
    6.2119    0.3731    0.0000 H   0  0  0  0  0
    3.9864   -1.2438    0.0000 H   0  0  0  0  0
    4.6577   -1.7315    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 12  1  0  0  0
  2 11  1  0  0  0
  2 13  1  0  0  0
  3  6  2  0  0  0
  4 11  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  7 14  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 17  1  0  0  0
 10 18  1  0  0  0
 10 19  1  0  0  0
M  END
>  <ID>
592

>  <ID_CPDBAS_original>
1042

>  <Chemical name>
Nitrosohydroxyproline

>  <CAS_RN>
30310-80-6

>  <TD50_Rat>
NP

$$$$
32784
 OpenBabel09110715422D

 17 16  0  0  0  0  0  0  0  0999 V2000
    7.7331    1.0000    0.0000 O   0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0
    4.2690   -1.0000    0.0000 O   0  0  0  0  0
    6.8671   -0.5000    0.0000 O   0  0  0  0  0
    3.4030   -0.5000    0.0000 O   0  0  0  0  0
    5.1350    0.5000    0.0000 N   0  0  0  0  0
    5.1350   -0.5000    0.0000 N   0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0
    8.2700    0.6900    0.0000 H   0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0
    6.3996    1.4749    0.0000 H   0  0  0  0  0
    5.6025    1.4749    0.0000 H   0  0  0  0  0
    4.6675    1.4749    0.0000 H   0  0  0  0  0
    3.8705    1.4749    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  1 12  1  0  0  0
  2 10  1  0  0  0
  2 13  1  0  0  0
  3  7  2  0  0  0
  4 11  2  0  0  0
  5 10  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
  8 10  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  9 11  1  0  0  0
  9 14  1  0  0  0
  9 15  1  0  0  0
M  END
>  <ID>
593

>  <ID_CPDBAS_original>
1043

>  <Chemical name>
Nitrosoiminodiacetic acid

>  <CAS_RN>
25081-31-6

>  <TD50_Rat>
NP

$$$$
128823
 OpenBabel09110715422D

 19 18  0  0  0  0  0  0  0  0999 V2000
    4.2690   -0.5950    0.0000 O   0  0  0  0  0
    2.5369    0.4050    0.0000 O   0  0  0  0  0
    7.7331    0.4050    0.0000 O   0  0  0  0  0
    6.0010    0.4050    0.0000 N   0  0  0  0  0
    6.8671    0.9050    0.0000 N   0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0
    3.4030    0.9050    0.0000 C   0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0
    6.0010   -0.5950    0.0000 C   0  0  0  0  0
    3.7321   -0.9050    0.0000 H   0  0  0  0  0
    2.0000    0.7150    0.0000 H   0  0  0  0  0
    4.8059    0.0950    0.0000 H   0  0  0  0  0
    3.8015    1.3799    0.0000 H   0  0  0  0  0
    3.0044    1.3799    0.0000 H   0  0  0  0  0
    4.7365    1.3799    0.0000 H   0  0  0  0  0
    5.5335    1.3799    0.0000 H   0  0  0  0  0
    5.3810   -0.5950    0.0000 H   0  0  0  0  0
    6.0010   -1.2150    0.0000 H   0  0  0  0  0
    6.6210   -0.5950    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 10  1  0  0  0
  2  7  1  0  0  0
  2 11  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 12  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
M  END
>  <ID>
594

>  <ID_CPDBAS_original>
1044

>  <Chemical name>
N-Nitrosomethyl-2,3-dihydroxypropylamine

>  <CAS_RN>
86451-37-8

>  <TD50_Rat>
0.646

$$$$
33646
 OpenBabel09110715422D

 15 14  0  0  0  0  0  0  0  0999 V2000
    6.3301    0.7500    0.0000 O   0  0  0  0  0
    2.0000    0.2500    0.0000 O   0  0  0  0  0
    3.7321    0.2500    0.0000 N   0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0
    6.8671    0.4400    0.0000 H   0  0  0  0  0
    5.0656   -0.2249    0.0000 H   0  0  0  0  0
    5.8626   -0.2249    0.0000 H   0  0  0  0  0
    4.9966    1.2249    0.0000 H   0  0  0  0  0
    4.1995    1.2249    0.0000 H   0  0  0  0  0
    3.1121   -0.7500    0.0000 H   0  0  0  0  0
    3.7321   -1.3700    0.0000 H   0  0  0  0  0
    4.3521   -0.7500    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  8  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
M  END
>  <ID>
595

>  <ID_CPDBAS_original>
1045

>  <Chemical name>
N-Nitrosomethyl-(2-hydroxyethyl) amine

>  <CAS_RN>
26921-68-6

>  <TD50_Rat>
1.29

$$$$
125833
 OpenBabel09110715422D

 18 17  0  0  0  0  0  0  0  0999 V2000
    7.1962    0.2500    0.0000 O   0  0  0  0  0
    2.0000    0.2500    0.0000 O   0  0  0  0  0
    3.7321    0.2500    0.0000 N   0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0
    7.7331    0.5600    0.0000 H   0  0  0  0  0
    5.9316    1.2249    0.0000 H   0  0  0  0  0
    6.7287    1.2249    0.0000 H   0  0  0  0  0
    4.1995    1.2249    0.0000 H   0  0  0  0  0
    4.9966    1.2249    0.0000 H   0  0  0  0  0
    5.8626   -0.2249    0.0000 H   0  0  0  0  0
    5.0656   -0.2249    0.0000 H   0  0  0  0  0
    3.1121   -0.7500    0.0000 H   0  0  0  0  0
    3.7321   -1.3700    0.0000 H   0  0  0  0  0
    4.3521   -0.7500    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  9  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  8  1  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
M  END
>  <ID>
596

>  <ID_CPDBAS_original>
1046

>  <Chemical name>
N-Nitrosomethyl-(3-hydroxypropyl) amine

>  <CAS_RN>
70415-59-7

>  <TD50_Rat>
1.66

$$$$
104910
 OpenBabel09110715422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 O   0  0  0  0  0
    5.4641   -0.7500    0.0000 O   0  0  0  0  0
    3.7321    0.2500    0.0000 N   0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    4.9966    1.2249    0.0000 H   0  0  0  0  0
    4.1995    1.2249    0.0000 H   0  0  0  0  0
    3.1121   -0.7500    0.0000 H   0  0  0  0  0
    3.7321   -1.3700    0.0000 H   0  0  0  0  0
    4.3521   -0.7500    0.0000 H   0  0  0  0  0
    6.6401    0.2131    0.0000 H   0  0  0  0  0
    6.8671    1.0600    0.0000 H   0  0  0  0  0
    6.0201    1.2869    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2  8  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
M  END
>  <ID>
597

>  <ID_CPDBAS_original>
1048

>  <Chemical name>
N-Nitrosomethyl(2-oxopropyl)amine

>  <CAS_RN>
55984-51-5

>  <TD50_Rat>
0.0172

$$$$
146270
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.5000    0.0000 O   0  0  0  0  0
    3.7321   -0.5000    0.0000 N   0  0  0  0  0
    2.8660   -0.0000    0.0000 N   0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0
    3.7321   -1.5000    0.0000 C   0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0
    3.1121   -1.5000    0.0000 H   0  0  0  0  0
    3.7321   -2.1200    0.0000 H   0  0  0  0  0
    4.3521   -1.5000    0.0000 H   0  0  0  0  0
    6.8671   -0.3100    0.0000 H   0  0  0  0  0
    4.0611    1.3100    0.0000 H   0  0  0  0  0
    6.8671    1.3100    0.0000 H   0  0  0  0  0
    5.4641    2.1200    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  4  6  1  0  0  0
  4  7  2  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  6  8  2  0  0  0
  7  9  1  0  0  0
  7 14  1  0  0  0
  8 10  1  0  0  0
  8 15  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 17  1  0  0  0
M  END
>  <ID>
598

>  <ID_CPDBAS_original>
1050

>  <Chemical name>
2-Nitrosomethylaminopyridine

>  <CAS_RN>
16219-98-0

>  <TD50_Rat>
0.214

$$$$
125780
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.7321    2.2500    0.0000 O   0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0
    3.7321    1.2500    0.0000 N   0  0  0  0  0
    2.0000   -1.7500    0.0000 N   0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0
    2.3100    1.7869    0.0000 H   0  0  0  0  0
    1.4631    1.5600    0.0000 H   0  0  0  0  0
    1.6900    0.7131    0.0000 H   0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0
    4.2690   -0.4400    0.0000 H   0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  4  7  1  0  0  0
  4  8  2  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7 14  1  0  0  0
  8 10  1  0  0  0
  8 15  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 17  1  0  0  0
M  END
>  <ID>
599

>  <ID_CPDBAS_original>
1051

>  <Chemical name>
3-Nitrosomethylaminopyridine

>  <CAS_RN>
69658-91-9

>  <TD50_Rat>
NP

$$$$
146271
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.7321    2.2500    0.0000 O   0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0
    3.7321    1.2500    0.0000 N   0  0  0  0  0
    2.8660   -2.2500    0.0000 N   0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0
    2.3100    1.7869    0.0000 H   0  0  0  0  0
    1.4631    1.5600    0.0000 H   0  0  0  0  0
    1.6900    0.7131    0.0000 H   0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0
    4.2690   -0.4400    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  4  7  2  0  0  0
  4  8  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  6  9  2  0  0  0
  6 10  1  0  0  0
  7  9  1  0  0  0
  7 15  1  0  0  0
  8 10  2  0  0  0
  8 14  1  0  0  0
  9 17  1  0  0  0
 10 16  1  0  0  0
M  END
>  <ID>
600

>  <ID_CPDBAS_original>
1052

>  <Chemical name>
4-Nitrosomethylaminopyridine

>  <CAS_RN>
16219-99-1

>  <TD50_Rat>
NP

$$$$
11957
 OpenBabel09110715422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.7321    2.2500    0.0000 O   0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0
    3.7321    1.2500    0.0000 N   0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0
    2.3100    1.7869    0.0000 H   0  0  0  0  0
    1.4631    1.5600    0.0000 H   0  0  0  0  0
    1.6900    0.7131    0.0000 H   0  0  0  0  0
    4.2690   -0.4400    0.0000 H   0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6  9  1  0  0  0
  6 14  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8 10  1  0  0  0
  8 17  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 18  1  0  0  0
M  END
>  <ID>
601

>  <ID_CPDBAS_original>
1053

>  <Chemical name>
Nitrosomethylaniline

>  <CAS_RN>
614-00-6

>  <TD50_Rat>
0.142

$$$$
129276
 OpenBabel09110715422D

 41 40  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 O   0  0  0  0  0
    3.7321    0.2500    0.0000 N   0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0
    9.7942    0.7500    0.0000 C   0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0
   11.5263    0.7500    0.0000 C   0  0  0  0  0
   12.3923    0.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0
   13.2583    0.7500    0.0000 C   0  0  0  0  0
    4.1995    1.2249    0.0000 H   0  0  0  0  0
    4.9966    1.2249    0.0000 H   0  0  0  0  0
    5.8626   -0.2249    0.0000 H   0  0  0  0  0
    5.0656   -0.2249    0.0000 H   0  0  0  0  0
    6.7287    1.2249    0.0000 H   0  0  0  0  0
    5.9316    1.2249    0.0000 H   0  0  0  0  0
    6.7976   -0.2249    0.0000 H   0  0  0  0  0
    7.5947   -0.2249    0.0000 H   0  0  0  0  0
    8.4607    1.2249    0.0000 H   0  0  0  0  0
    7.6636    1.2249    0.0000 H   0  0  0  0  0
    8.5297   -0.2249    0.0000 H   0  0  0  0  0
    9.3267   -0.2249    0.0000 H   0  0  0  0  0
   10.1928    1.2249    0.0000 H   0  0  0  0  0
    9.3957    1.2249    0.0000 H   0  0  0  0  0
   10.2617   -0.2249    0.0000 H   0  0  0  0  0
   11.0588   -0.2249    0.0000 H   0  0  0  0  0
   11.1278    1.2249    0.0000 H   0  0  0  0  0
   11.9248    1.2249    0.0000 H   0  0  0  0  0
   12.7908   -0.2249    0.0000 H   0  0  0  0  0
   11.9938   -0.2249    0.0000 H   0  0  0  0  0
    3.1121   -0.7500    0.0000 H   0  0  0  0  0
    3.7321   -1.3700    0.0000 H   0  0  0  0  0
    4.3521   -0.7500    0.0000 H   0  0  0  0  0
   13.5683    0.2131    0.0000 H   0  0  0  0  0
   13.7953    1.0600    0.0000 H   0  0  0  0  0
   12.9483    1.2869    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 14  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 15  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
M  END
>  <ID>
602

>  <ID_CPDBAS_original>
1055

>  <Chemical name>
Nitrosomethylundecylamine

>  <CAS_RN>
68107-26-6

>  <TD50_Rat>
2.37

$$$$
6046
 OpenBabel09110715422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.7500    0.0000 O   0  0  0  0  0
    2.0000   -1.7500    0.0000 O   0  0  0  0  0
    2.8660   -0.2500    0.0000 N   0  0  0  0  0
    2.8660   -1.2500    0.0000 N   0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    1.7879    1.8326    0.0000 H   0  0  0  0  0
    1.3894    1.1423    0.0000 H   0  0  0  0  0
    4.3426    1.1423    0.0000 H   0  0  0  0  0
    3.9441    1.8326    0.0000 H   0  0  0  0  0
    1.3894    0.3577    0.0000 H   0  0  0  0  0
    1.7879   -0.3326    0.0000 H   0  0  0  0  0
    3.9441   -0.3326    0.0000 H   0  0  0  0  0
    4.3426    0.3577    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  6  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6  8  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
M  END
>  <ID>
603

>  <ID_CPDBAS_original>
1056

>  <Chemical name>
N-Nitrosomorpholine

>  <CAS_RN>
59-89-2

>  <TD50_Rat>
0.109

$$$$
127579
 OpenBabel09110715422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.6785    0.0000 O   0  0  0  0  0
    2.7712   -2.2694    0.0000 O   0  5  0  0  0
    3.6942    1.3184    0.0000 N   0  0  0  0  0
    3.6372   -1.7694    0.0000 N   0  3  0  0  0
    2.7431    1.0093    0.0000 N   0  0  0  0  0
    4.5032    0.7306    0.0000 C   0  0  0  0  0
    4.0032    2.2694    0.0000 C   0  0  0  0  0
    5.3122    1.3184    0.0000 C   0  0  0  0  0
    5.0032    2.2694    0.0000 C   0  0  0  0  0
    4.5032   -0.2694    0.0000 C   0  0  0  0  0
    3.6372   -0.7694    0.0000 C   0  0  0  0  0
    4.5032   -2.2694    0.0000 C   0  0  0  0  0
    5.3692   -0.7694    0.0000 C   0  0  0  0  0
    5.3692   -1.7694    0.0000 C   0  0  0  0  0
    3.9508    0.4491    0.0000 H   0  0  0  0  0
    4.0680    2.8860    0.0000 H   0  0  0  0  0
    3.3968    2.3983    0.0000 H   0  0  0  0  0
    5.6222    0.7814    0.0000 H   0  0  0  0  0
    5.8786    1.5705    0.0000 H   0  0  0  0  0
    5.6097    2.3983    0.0000 H   0  0  0  0  0
    4.9384    2.8860    0.0000 H   0  0  0  0  0
    3.1003   -0.4594    0.0000 H   0  0  0  0  0
    4.5032   -2.8894    0.0000 H   0  0  0  0  0
    5.9062   -0.4594    0.0000 H   0  0  0  0  0
    5.9062   -2.0794    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  4 11  1  0  0  0
  4 12  2  0  0  0
  6  8  1  0  0  0
  6 10  1  0  0  0
  6 15  1  0  0  0
  7  9  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 11 22  1  0  0  0
 12 14  1  0  0  0
 12 23  1  0  0  0
 13 14  2  0  0  0
 13 24  1  0  0  0
 14 25  1  0  0  0
M  END
>  <ID>
604

>  <ID_CPDBAS_original>
1057

>  <Chemical name>
N'-Nitrosonornicotine-1-N-oxide

>  <CAS_RN>
78246-24-9

>  <TD50_Rat>
0.876

$$$$
20614
 OpenBabel09110715422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 O   0  0  0  0  0
    6.0010   -1.7500    0.0000 O   0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0
    5.1350   -0.2500    0.0000 N   0  0  0  0  0
    5.1350   -1.2500    0.0000 N   0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0
    4.2690   -0.3700    0.0000 H   0  0  0  0  0
    6.2131   -0.3326    0.0000 H   0  0  0  0  0
    6.6116    0.3577    0.0000 H   0  0  0  0  0
    4.0569    1.8326    0.0000 H   0  0  0  0  0
    3.6584    1.1423    0.0000 H   0  0  0  0  0
    6.6116    1.1423    0.0000 H   0  0  0  0  0
    6.2131    1.8326    0.0000 H   0  0  0  0  0
    5.5335    2.2249    0.0000 H   0  0  0  0  0
    4.7365    2.2249    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  1 12  1  0  0  0
  2  5  2  0  0  0
  3 11  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  6  8  1  0  0  0
  6 11  1  0  0  0
  6 13  1  0  0  0
  7  9  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8 10  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
M  END
>  <ID>
605

>  <ID_CPDBAS_original>
1058

>  <Chemical name>
Nitrosopipecolic acid

>  <CAS_RN>
4515-18-8

>  <TD50_Rat>
NP

$$$$
21845
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.0000   -2.0600    0.0000 O   0  0  0  0  0
    2.8660   -0.5600    0.0000 N   0  0  0  0  0
    2.8660    1.4400    0.0000 N   0  0  0  0  0
    2.8660   -1.5600    0.0000 N   0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0
    3.7321   -0.0600    0.0000 C   0  0  0  0  0
    2.0000    0.9400    0.0000 C   0  0  0  0  0
    3.7321    0.9400    0.0000 C   0  0  0  0  0
    2.8660    2.0600    0.0000 H   0  0  0  0  0
    1.7879   -0.6426    0.0000 H   0  0  0  0  0
    3.9441   -0.6426    0.0000 H   0  0  0  0  0
    4.3426    0.0477    0.0000 H   0  0  0  0  0
    1.3894    0.0477    0.0000 H   0  0  0  0  0
    1.7879    1.5226    0.0000 H   0  0  0  0  0
    1.3894    0.8323    0.0000 H   0  0  0  0  0
    4.3426    0.8323    0.0000 H   0  0  0  0  0
    3.9441    1.5226    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  5 13  1  0  0  0
  6  8  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
M  END
>  <ID>
606

>  <ID_CPDBAS_original>
1059

>  <Chemical name>
N-Nitrosopiperazine

>  <CAS_RN>
5632-47-3

>  <TD50_Rat>
8.78

$$$$
7526
 OpenBabel09110715422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.7500    0.0000 O   0  0  0  0  0
    2.8660   -0.2500    0.0000 N   0  0  0  0  0
    2.8660   -1.2500    0.0000 N   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0
    1.7879   -0.3326    0.0000 H   0  0  0  0  0
    1.3894    0.3577    0.0000 H   0  0  0  0  0
    3.9441   -0.3326    0.0000 H   0  0  0  0  0
    4.3426    0.3577    0.0000 H   0  0  0  0  0
    1.3894    1.1423    0.0000 H   0  0  0  0  0
    1.7879    1.8326    0.0000 H   0  0  0  0  0
    3.9441    1.8326    0.0000 H   0  0  0  0  0
    4.3426    1.1423    0.0000 H   0  0  0  0  0
    2.4675    2.2249    0.0000 H   0  0  0  0  0
    3.2646    2.2249    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  4  6  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6  8  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
M  END
>  <ID>
607

>  <ID_CPDBAS_original>
1060

>  <Chemical name>
N-Nitrosopiperidine

>  <CAS_RN>
100-75-4

>  <TD50_Rat>
1.43

$$$$
24141
 OpenBabel09110715422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.5897   -0.9285    0.0000 O   0  0  0  0  0
    5.9589    1.5194    0.0000 O   0  0  0  0  0
    3.1249    0.7188    0.0000 O   0  0  0  0  0
    5.0929    0.0194    0.0000 N   0  0  0  0  0
    5.0929    1.0194    0.0000 N   0  0  0  0  0
    4.2839   -0.5684    0.0000 C   0  0  0  0  0
    5.9019   -0.5684    0.0000 C   0  0  0  0  0
    4.5929   -1.5194    0.0000 C   0  0  0  0  0
    5.5929   -1.5194    0.0000 C   0  0  0  0  0
    3.3328   -0.2593    0.0000 C   0  0  0  0  0
    2.0000   -0.7369    0.0000 H   0  0  0  0  0
    4.1869    0.0440    0.0000 H   0  0  0  0  0
    6.4683   -0.8205    0.0000 H   0  0  0  0  0
    6.2119   -0.0314    0.0000 H   0  0  0  0  0
    3.9864   -1.6483    0.0000 H   0  0  0  0  0
    4.6577   -2.1360    0.0000 H   0  0  0  0  0
    5.5281   -2.1360    0.0000 H   0  0  0  0  0
    6.1993   -1.6483    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  1 11  1  0  0  0
  2  5  2  0  0  0
  3 10  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  6  8  1  0  0  0
  6 10  1  0  0  0
  6 12  1  0  0  0
  7  9  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
M  END
>  <ID>
608

>  <ID_CPDBAS_original>
1061

>  <Chemical name>
Nitrosoproline

>  <CAS_RN>
7519-36-0

>  <TD50_Rat>
NP

$$$$
13591
 OpenBabel09110715422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6750    1.5194    0.0000 O   0  0  0  0  0
    2.8090    0.0194    0.0000 N   0  0  0  0  0
    2.8090    1.0194    0.0000 N   0  0  0  0  0
    3.6180   -0.5684    0.0000 C   0  0  0  0  0
    2.0000   -0.5684    0.0000 C   0  0  0  0  0
    2.3090   -1.5194    0.0000 C   0  0  0  0  0
    3.3090   -1.5194    0.0000 C   0  0  0  0  0
    4.1844   -0.8205    0.0000 H   0  0  0  0  0
    3.9280   -0.0314    0.0000 H   0  0  0  0  0
    1.6900   -0.0314    0.0000 H   0  0  0  0  0
    1.4336   -0.8205    0.0000 H   0  0  0  0  0
    1.7026   -1.6483    0.0000 H   0  0  0  0  0
    2.3738   -2.1360    0.0000 H   0  0  0  0  0
    3.2442   -2.1360    0.0000 H   0  0  0  0  0
    3.9155   -1.6483    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
M  END
>  <ID>
609

>  <ID_CPDBAS_original>
1062

>  <Chemical name>
N-Nitrosopyrrolidine

>  <CAS_RN>
930-55-2

>  <TD50_Rat>
0.799

$$$$
54779
 OpenBabel09110715422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.7500    0.0000 S   0  0  0  0  0
    4.5981    0.7500    0.0000 S   0  0  0  0  0
    2.8660   -2.2500    0.0000 O   0  0  0  0  0
    3.7321   -0.7500    0.0000 N   0  0  0  0  0
    3.7321   -1.7500    0.0000 N   0  0  0  0  0
    3.7321    2.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0
    3.1121    2.2500    0.0000 H   0  0  0  0  0
    3.7321    2.8700    0.0000 H   0  0  0  0  0
    4.3521    2.2500    0.0000 H   0  0  0  0  0
    2.3100   -1.2869    0.0000 H   0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0
    1.6900   -0.2131    0.0000 H   0  0  0  0  0
    5.7741   -0.2131    0.0000 H   0  0  0  0  0
    6.0010   -1.0600    0.0000 H   0  0  0  0  0
    5.1541   -1.2869    0.0000 H   0  0  0  0  0
    4.2690    1.5600    0.0000 H   0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0
    4.5981   -0.8700    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  2  9  1  0  0  0
  2 11  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  6  9  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  7 10  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8 11  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  9 21  1  0  0  0
 10 22  1  0  0  0
 11 23  1  0  0  0
M  END
>  <ID>
610

>  <ID_CPDBAS_original>
1063

>  <Chemical name>
N-Nitrosothialdine

>  <CAS_RN>
81795-07-5

>  <TD50_Rat>
0.483

$$$$
33535
 OpenBabel09110715422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.7500    0.0000 S   0  0  0  0  0
    2.0000   -1.7500    0.0000 O   0  0  0  0  0
    2.8660   -0.2500    0.0000 N   0  0  0  0  0
    2.8660   -1.2500    0.0000 N   0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    1.7879    1.8326    0.0000 H   0  0  0  0  0
    1.3894    1.1423    0.0000 H   0  0  0  0  0
    4.3426    1.1423    0.0000 H   0  0  0  0  0
    3.9441    1.8326    0.0000 H   0  0  0  0  0
    1.3894    0.3577    0.0000 H   0  0  0  0  0
    1.7879   -0.3326    0.0000 H   0  0  0  0  0
    3.9441   -0.3326    0.0000 H   0  0  0  0  0
    4.3426    0.3577    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  6  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6  8  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
M  END
>  <ID>
611

>  <ID_CPDBAS_original>
1064

>  <Chemical name>
N-Nitrosothiomorpholine

>  <CAS_RN>
26541-51-5

>  <TD50_Rat>
5.39

$$$$
11909
 OpenBabel09110715422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.7500    0.0000 O   0  0  0  0  0
    3.7321    1.2500    0.0000 N   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0
    5.1350    0.0600    0.0000 H   0  0  0  0  0
    2.3291   -1.5600    0.0000 H   0  0  0  0  0
    5.1350   -1.5600    0.0000 H   0  0  0  0  0
    3.7321   -2.3700    0.0000 H   0  0  0  0  0
  1  2  2  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  5  7  2  0  0  0
  6  8  1  0  0  0
  6 13  1  0  0  0
  7  9  1  0  0  0
  7 14  1  0  0  0
  8  9  2  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
M  END
>  <ID>
612

>  <ID_CPDBAS_original>
1065

>  <Chemical name>
o-Nitrosotoluene

>  <CAS_RN>
611-23-4

>  <TD50_Rat>
50.7

$$$$
64961
 OpenBabel09110715422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.5274    0.8518    0.0000 N   0  0  0  0  0
    2.0000   -0.2724    0.0000 N   0  0  0  0  0
    3.7183    0.2640    0.0000 C   0  0  0  0  0
    5.3364    0.2640    0.0000 C   0  0  0  0  0
    4.0274   -0.6871    0.0000 C   0  0  0  0  0
    5.0274   -0.6871    0.0000 C   0  0  0  0  0
    2.7029    0.4963    0.0000 C   0  0  0  0  0
    2.3219   -1.2631    0.0000 C   0  0  0  0  0
    3.3424   -1.4718    0.0000 C   0  0  0  0  0
    6.3518    0.4963    0.0000 C   0  0  0  0  0
    5.7123   -1.4718    0.0000 C   0  0  0  0  0
    7.0547   -0.2724    0.0000 C   0  0  0  0  0
    6.7328   -1.2631    0.0000 C   0  0  0  0  0
    4.5274    1.4718    0.0000 H   0  0  0  0  0
    2.5182    1.0881    0.0000 H   0  0  0  0  0
    1.9088   -1.7254    0.0000 H   0  0  0  0  0
    3.5408   -2.0592    0.0000 H   0  0  0  0  0
    6.5365    1.0881    0.0000 H   0  0  0  0  0
    5.5139   -2.0592    0.0000 H   0  0  0  0  0
    7.6607   -0.1412    0.0000 H   0  0  0  0  0
    7.1459   -1.7254    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
  1 14  1  0  0  0
  2  7  2  0  0  0
  2  8  1  0  0  0
  3  5  2  0  0  0
  3  7  1  0  0  0
  4  6  1  0  0  0
  4 10  2  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6 11  2  0  0  0
  7 15  1  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
 10 12  1  0  0  0
 10 18  1  0  0  0
 11 13  1  0  0  0
 11 19  1  0  0  0
 12 13  2  0  0  0
 12 20  1  0  0  0
 13 21  1  0  0  0
M  END
>  <ID>
613

>  <ID_CPDBAS_original>
1070

>  <Chemical name>
Norharman

>  <CAS_RN>
244-63-3

>  <TD50_Rat>
NP

$$$$
442530
 OpenBabel09110715422D

 46 48  0  0  0  0  0  0  0  0999 V2000
    8.9282    2.5600    0.0000 Cl  0  0  0  0  0
    4.5981   -1.9400    0.0000 O   0  0  0  0  0
    8.9282   -1.4400    0.0000 O   0  0  0  0  0
   11.5942    0.0392    0.0000 O   0  0  0  0  0
    6.3301   -1.9400    0.0000 O   0  0  0  0  0
    7.1962   -1.4400    0.0000 O   0  0  0  0  0
   10.6766   -1.4746    0.0000 O   0  0  0  0  0
    6.3301    0.0600    0.0000 N   0  0  0  0  0
    5.4641   -0.4400    0.0000 C   0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  0  0  0
   12.4583    1.5841    0.0000 C   0  0  0  0  0
   11.5942    1.0808    0.0000 C   0  0  0  0  0
   10.6882    1.5947    0.0000 C   0  0  0  0  0
    5.4641   -1.4400    0.0000 C   0  0  0  0  0
    7.1962   -0.4400    0.0000 C   0  0  0  0  0
   10.6882   -0.4747    0.0000 C   0  0  0  0  0
    8.9282    1.5600    0.0000 C   0  0  0  0  0
    8.9282   -0.4400    0.0000 C   0  0  0  0  0
    3.7321   -0.4400    0.0000 C   0  0  0  0  0
    9.7942    1.0600    0.0000 C   0  0  0  0  0
    8.0622    0.0600    0.0000 C   0  0  0  0  0
    9.7942    0.0600    0.0000 C   0  0  0  0  0
    8.0622    1.0600    0.0000 C   0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0
    3.7321   -1.4400    0.0000 C   0  0  0  0  0
    2.0000   -0.4400    0.0000 C   0  0  0  0  0
    2.8660   -1.9400    0.0000 C   0  0  0  0  0
    2.0000   -1.4400    0.0000 C   0  0  0  0  0
    4.5981   -2.5600    0.0000 H   0  0  0  0  0
    8.3913   -1.7500    0.0000 H   0  0  0  0  0
    6.3301    0.6800    0.0000 H   0  0  0  0  0
    5.4641    0.1800    0.0000 H   0  0  0  0  0
    4.1995    0.5349    0.0000 H   0  0  0  0  0
    4.9966    0.5349    0.0000 H   0  0  0  0  0
   12.7704    1.0484    0.0000 H   0  0  0  0  0
   12.1463    2.1199    0.0000 H   0  0  0  0  0
   12.9941    1.8962    0.0000 H   0  0  0  0  0
   12.1318    0.7719    0.0000 H   0  0  0  0  0
   11.0818    2.0737    0.0000 H   0  0  0  0  0
   10.2836    2.0644    0.0000 H   0  0  0  0  0
    7.5252    1.3700    0.0000 H   0  0  0  0  0
    2.8660    0.6800    0.0000 H   0  0  0  0  0
    4.2690   -1.7500    0.0000 H   0  0  0  0  0
    1.4631   -0.1300    0.0000 H   0  0  0  0  0
    2.8660   -2.5600    0.0000 H   0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0
  1 17  1  0  0  0
  2 14  1  0  0  0
  2 29  1  0  0  0
  3 18  1  0  0  0
  3 30  1  0  0  0
  4 12  1  0  0  0
  4 16  1  0  0  0
  5 14  2  0  0  0
  6 15  2  0  0  0
  7 16  2  0  0  0
  9  8  1  6  0  0
  8 15  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 32  1  0  0  0
 10 19  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 12 11  1  1  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 20  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 15 21  1  0  0  0
 16 22  1  0  0  0
 17 20  2  0  0  0
 17 23  1  0  0  0
 18 21  1  0  0  0
 18 22  2  0  0  0
 19 24  1  0  0  0
 19 25  2  0  0  0
 20 22  1  0  0  0
 21 23  2  0  0  0
 23 41  1  0  0  0
 24 26  2  0  0  0
 24 42  1  0  0  0
 25 27  1  0  0  0
 25 43  1  0  0  0
 26 28  1  0  0  0
 26 44  1  0  0  0
 27 28  2  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
M  END
>  <ID>
614

>  <ID_CPDBAS_original>
1073

>  <Chemical name>
Ochratoxin A

>  <CAS_RN>
303-47-9

>  <TD50_Rat>
0.103

$$$$
34466
 OpenBabel09110715422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.5981    2.7500    0.0000 Cl  0  0  0  0  0
    5.4641    1.2500    0.0000 Cl  0  0  0  0  0
    2.8660    1.7500    0.0000 Cl  0  0  0  0  0
    3.7321   -2.7500    0.0000 Cl  0  0  0  0  0
    2.0000   -1.7500    0.0000 Cl  0  0  0  0  0
    5.4641   -1.7500    0.0000 Cl  0  0  0  0  0
    2.0000    0.2500    0.0000 Cl  0  0  0  0  0
    5.4641    0.2500    0.0000 Cl  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
  1  9  1  0  0  0
  2  9  1  0  0  0
  3 10  1  0  0  0
  4 11  1  0  0  0
  5 12  1  0  0  0
  6 13  1  0  0  0
  7 14  1  0  0  0
  8 15  1  0  0  0
  9 10  2  0  0  0
 10 16  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 14  1  0  0  0
 13 15  2  0  0  0
 14 16  2  0  0  0
 15 16  1  0  0  0
M  END
>  <ID>
615

>  <ID_CPDBAS_original>
1074

>  <Chemical name>
Octachlorostyrene

>  <CAS_RN>
29082-74-4

>  <TD50_Rat>
NP

$$$$
47318
 OpenBabel09110715422D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.2601    1.8649    0.0000 S   0  0  0  0  0
    4.5691    0.9139    0.0000 S   0  0  0  0  0
    2.6723    2.6739    0.0000 S   0  0  0  0  0
    4.6261   -1.1739    0.0000 N   0  0  0  0  0
    2.8940   -2.1739    0.0000 N   0  0  0  0  0
    2.0000    0.6048    0.0000 C   0  0  0  0  0
    3.2601    1.8649    0.0000 C   0  0  0  0  0
    3.7601    0.3261    0.0000 C   0  0  0  0  0
    3.7601   -0.6739    0.0000 C   0  0  0  0  0
    2.9511    0.9139    0.0000 C   0  0  0  0  0
    2.8940   -1.1739    0.0000 C   0  0  0  0  0
    4.6261   -2.1739    0.0000 C   0  0  0  0  0
    3.7601   -2.6739    0.0000 C   0  0  0  0  0
    1.8084    1.1945    0.0000 H   0  0  0  0  0
    1.4103    0.4132    0.0000 H   0  0  0  0  0
    2.1916    0.0152    0.0000 H   0  0  0  0  0
    2.3571   -0.8639    0.0000 H   0  0  0  0  0
    5.1630   -2.4839    0.0000 H   0  0  0  0  0
    3.7601   -3.2939    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  2  8  1  0  0  0
  3  7  2  0  0  0
  4  9  2  0  0  0
  4 12  1  0  0  0
  5 11  2  0  0  0
  5 13  1  0  0  0
  6 10  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
  9 11  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 19  1  0  0  0
M  END
>  <ID>
616

>  <ID_CPDBAS_original>
1079

>  <Chemical name>
Oltipraz

>  <CAS_RN>
64224-21-1

>  <TD50_Rat>
NP

$$$$
4594
 OpenBabel09110715422D

 43 45  0  0  0  0  0  0  0  0999 V2000
    7.9939    0.6020    0.0000 S   0  0  0  0  0
   11.4939   -1.9961    0.0000 O   0  0  0  0  0
    2.8660    1.6020    0.0000 O   0  0  0  0  0
    8.4939    1.4680    0.0000 O   0  0  0  0  0
    6.4103    1.4067    0.0000 N   0  0  0  0  0
    6.4103   -0.2027    0.0000 N   0  0  0  0  0
    9.9939    0.6020    0.0000 N   0  0  0  0  0
    8.4939   -0.2640    0.0000 C   0  0  0  0  0
   12.4939   -1.9961    0.0000 C   0  0  0  0  0
    2.0000    1.1020    0.0000 C   0  0  0  0  0
    9.4939   -1.9961    0.0000 C   0  0  0  0  0
   12.4939   -0.2640    0.0000 C   0  0  0  0  0
    6.9939    0.6020    0.0000 C   0  0  0  0  0
    9.4939   -0.2640    0.0000 C   0  0  0  0  0
   10.9939   -1.1300    0.0000 C   0  0  0  0  0
    3.7321    1.1020    0.0000 C   0  0  0  0  0
    5.4641    1.1020    0.0000 C   0  0  0  0  0
    5.4641    0.1020    0.0000 C   0  0  0  0  0
    9.9939   -1.1300    0.0000 C   0  0  0  0  0
   11.4939   -0.2640    0.0000 C   0  0  0  0  0
   10.9939    0.6020    0.0000 C   0  0  0  0  0
    4.5981    1.6020    0.0000 C   0  0  0  0  0
    3.7321    0.1020    0.0000 C   0  0  0  0  0
    4.5981   -0.3980    0.0000 C   0  0  0  0  0
    6.6029    1.9961    0.0000 H   0  0  0  0  0
    8.6016   -0.8746    0.0000 H   0  0  0  0  0
    7.9113   -0.4761    0.0000 H   0  0  0  0  0
   12.4939   -2.6161    0.0000 H   0  0  0  0  0
   13.1139   -1.9961    0.0000 H   0  0  0  0  0
   12.4939   -1.3761    0.0000 H   0  0  0  0  0
    1.6900    1.6389    0.0000 H   0  0  0  0  0
    1.4631    0.7920    0.0000 H   0  0  0  0  0
    2.3100    0.5651    0.0000 H   0  0  0  0  0
    8.9570   -1.6861    0.0000 H   0  0  0  0  0
    9.1839   -2.5330    0.0000 H   0  0  0  0  0
   10.0309   -2.3061    0.0000 H   0  0  0  0  0
   12.4939   -0.8840    0.0000 H   0  0  0  0  0
   12.4939    0.3560    0.0000 H   0  0  0  0  0
   13.1139   -0.2640    0.0000 H   0  0  0  0  0
   11.3039    1.1389    0.0000 H   0  0  0  0  0
    4.5981    2.2220    0.0000 H   0  0  0  0  0
    3.1951   -0.2080    0.0000 H   0  0  0  0  0
    4.5981   -1.0180    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  1  8  1  0  0  0
  1 13  1  0  0  0
  2  9  1  0  0  0
  2 15  1  0  0  0
  3 10  1  0  0  0
  3 16  1  0  0  0
  5 13  1  0  0  0
  5 17  1  0  0  0
  5 25  1  0  0  0
  6 13  2  0  0  0
  6 18  1  0  0  0
  7 14  2  0  0  0
  7 21  1  0  0  0
  8 14  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 19  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 20  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 14 19  1  0  0  0
 15 19  2  0  0  0
 15 20  1  0  0  0
 16 22  2  0  0  0
 16 23  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 24  1  0  0  0
 20 21  2  0  0  0
 21 40  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
M  END
>  <ID>
617

>  <ID_CPDBAS_original>
1080

>  <Chemical name>
Omeprazole

>  <CAS_RN>
73590-58-6

>  <TD50_Rat>
119

$$$$
31657
 OpenBabel09110715422D

 27 26  0  0  0  0  0  0  0  0999 V2000
    6.3301   -1.0000    0.0000 S   0  0  0  0  0
    4.5981   -0.0000    0.0000 O   0  0  0  0  0
    3.7321    1.5000    0.0000 O   0  0  0  0  0
    7.1962    1.5000    0.0000 O   0  0  0  0  0
    8.0622    0.0000    0.0000 N   0  0  0  0  0
    2.8660   -0.0000    0.0000 N   0  0  0  0  0
    5.4641    0.5000    0.0000 N   0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0
    2.8660   -0.6200    0.0000 H   0  0  0  0  0
    5.1541   -0.9631    0.0000 H   0  0  0  0  0
    4.9272   -1.8100    0.0000 H   0  0  0  0  0
    5.7741   -2.0369    0.0000 H   0  0  0  0  0
    9.2382   -0.0369    0.0000 H   0  0  0  0  0
    9.4651    0.8100    0.0000 H   0  0  0  0  0
    8.6182    1.0369    0.0000 H   0  0  0  0  0
    7.4422   -1.0000    0.0000 H   0  0  0  0  0
    8.0622   -1.6200    0.0000 H   0  0  0  0  0
    8.6822   -1.0000    0.0000 H   0  0  0  0  0
    2.3100    1.0369    0.0000 H   0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0
    1.6900   -0.0369    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 14  1  0  0  0
  2  7  1  0  0  0
  2 12  1  0  0  0
  3 12  2  0  0  0
  4 13  2  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 13  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  6 15  1  0  0  0
  7 14  2  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 13 14  1  0  0  0
M  END
>  <ID>
618

>  <ID_CPDBAS_original>
1086

>  <Chemical name>
Oxamyl

>  <CAS_RN>
23135-22-0

>  <TD50_Rat>
NP

$$$$
4616
 OpenBabel09110715422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.0869   -2.8828    0.0000 Cl  0  0  0  0  0
    4.7044    2.8365    0.0000 O   0  0  0  0  0
    2.8367    2.8365    0.0000 O   0  0  0  0  0
    2.6471    1.1537    0.0000 N   0  0  0  0  0
    4.8940    1.1537    0.0000 N   0  0  0  0  0
    4.2705    1.9355    0.0000 C   0  0  0  0  0
    3.2705    1.9355    0.0000 C   0  0  0  0  0
    4.6715    0.1788    0.0000 C   0  0  0  0  0
    3.0083   -1.8859    0.0000 C   0  0  0  0  0
    2.8696    0.1788    0.0000 C   0  0  0  0  0
    3.7705   -0.2551    0.0000 C   0  0  0  0  0
    5.4533   -0.4447    0.0000 C   0  0  0  0  0
    3.8644   -1.2925    0.0000 C   0  0  0  0  0
    2.0698   -1.4340    0.0000 C   0  0  0  0  0
    2.0000   -0.3947    0.0000 C   0  0  0  0  0
    6.3842   -0.0794    0.0000 C   0  0  0  0  0
    5.3043   -1.4336    0.0000 C   0  0  0  0  0
    6.0861   -2.0571    0.0000 C   0  0  0  0  0
    7.1661   -0.7029    0.0000 C   0  0  0  0  0
    7.0170   -1.6917    0.0000 C   0  0  0  0  0
    5.3227    2.8828    0.0000 H   0  0  0  0  0
    2.0426    1.2916    0.0000 H   0  0  0  0  0
    4.8867    2.0049    0.0000 H   0  0  0  0  0
    4.4261   -1.5551    0.0000 H   0  0  0  0  0
    1.5562   -1.7812    0.0000 H   0  0  0  0  0
    1.4445   -0.1192    0.0000 H   0  0  0  0  0
    6.4766    0.5337    0.0000 H   0  0  0  0  0
    4.7272   -1.6601    0.0000 H   0  0  0  0  0
    7.7432   -0.4764    0.0000 H   0  0  0  0  0
    5.9937   -2.6701    0.0000 H   0  0  0  0  0
    7.5017   -2.0783    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  2  6  1  0  0  0
  2 21  1  0  0  0
  3  7  2  0  0  0
  4  7  1  0  0  0
  4 10  1  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5  8  2  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  9 13  2  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 13  1  0  0  0
 12 16  2  0  0  0
 12 17  1  0  0  0
 13 24  1  0  0  0
 14 15  2  0  0  0
 14 25  1  0  0  0
 15 26  1  0  0  0
 16 19  1  0  0  0
 16 27  1  0  0  0
 17 18  2  0  0  0
 17 28  1  0  0  0
 18 20  1  0  0  0
 18 30  1  0  0  0
 19 20  2  0  0  0
 19 29  1  0  0  0
 20 31  1  0  0  0
M  END
>  <ID>
619

>  <ID_CPDBAS_original>
1087

>  <Chemical name>
Oxazepam

>  <CAS_RN>
604-75-1

>  <TD50_Rat>
NP

$$$$
18355
 OpenBabel09110715422D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.3987   -1.8027    0.0000 O   0  0  0  0  0
    4.5274    1.8027    0.0000 O   0  0  0  0  0
    8.0321   -0.1099    0.0000 N   0  0  0  0  0
    9.6814   -0.6388    0.0000 C   0  0  0  0  0
    8.7040   -0.8504    0.0000 C   0  0  0  0  0
    4.5274    0.8027    0.0000 C   0  0  0  0  0
    7.0547   -0.3216    0.0000 C   0  0  0  0  0
    5.3364    0.2149    0.0000 C   0  0  0  0  0
    3.7183    0.2149    0.0000 C   0  0  0  0  0
    5.0274   -0.7362    0.0000 C   0  0  0  0  0
    4.0274   -0.7362    0.0000 C   0  0  0  0  0
    6.3518    0.4471    0.0000 C   0  0  0  0  0
    6.7328   -1.3122    0.0000 C   0  0  0  0  0
    2.7029    0.4471    0.0000 C   0  0  0  0  0
    5.7123   -1.5209    0.0000 C   0  0  0  0  0
    3.3424   -1.5209    0.0000 C   0  0  0  0  0
    2.0000   -0.3216    0.0000 C   0  0  0  0  0
    2.3219   -1.3122    0.0000 C   0  0  0  0  0
    8.2214    0.4805    0.0000 H   0  0  0  0  0
    9.8126   -1.2447    0.0000 H   0  0  0  0  0
   10.2873   -0.5075    0.0000 H   0  0  0  0  0
    9.5501   -0.0328    0.0000 H   0  0  0  0  0
    6.5365    1.0390    0.0000 H   0  0  0  0  0
    7.1459   -1.7745    0.0000 H   0  0  0  0  0
    2.5182    1.0390    0.0000 H   0  0  0  0  0
    5.5139   -2.1083    0.0000 H   0  0  0  0  0
    3.5408   -2.1083    0.0000 H   0  0  0  0  0
    1.3940   -0.1903    0.0000 H   0  0  0  0  0
    1.9088   -1.7745    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2  6  2  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
  7 12  2  0  0  0
  7 13  1  0  0  0
  8 10  2  0  0  0
  8 12  1  0  0  0
  9 11  1  0  0  0
  9 14  2  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 16  2  0  0  0
 12 23  1  0  0  0
 13 15  2  0  0  0
 13 24  1  0  0  0
 14 17  1  0  0  0
 14 25  1  0  0  0
 15 26  1  0  0  0
 16 18  1  0  0  0
 16 27  1  0  0  0
 17 18  2  0  0  0
 17 28  1  0  0  0
 18 29  1  0  0  0
M  END
>  <ID>
620

>  <ID_CPDBAS_original>
1088

>  <Chemical name>
N-(9-Oxo-2-fluorenyl)acetamide

>  <CAS_RN>
3096-50-2

>  <TD50_Rat>
6.17

$$$$
4628
 OpenBabel09110715422D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.5357    0.7825    0.0000 O   0  0  0  0  0
    8.7461   -0.5497    0.0000 O   0  0  0  0  0
    8.7461    1.0597    0.0000 O   0  0  0  0  0
    3.4075    2.2791    0.0000 O   0  0  0  0  0
    5.1854    2.2896    0.0000 O   0  0  0  0  0
    5.1738   -0.7797    0.0000 N   0  0  0  0  0
    5.1854   -1.7796    0.0000 C   0  0  0  0  0
    4.3252   -2.2896    0.0000 C   0  0  0  0  0
    9.3297    0.2550    0.0000 C   0  0  0  0  0
    3.4037    1.2791    0.0000 C   0  0  0  0  0
    7.7998   -0.2450    0.0000 C   0  0  0  0  0
    7.7998    0.7550    0.0000 C   0  0  0  0  0
    5.1738    1.2897    0.0000 C   0  0  0  0  0
    6.0678   -0.2450    0.0000 C   0  0  0  0  0
    4.2678    0.7758    0.0000 C   0  0  0  0  0
    6.0678    0.7550    0.0000 C   0  0  0  0  0
    4.2678   -0.2658    0.0000 C   0  0  0  0  0
    6.9338   -0.7450    0.0000 C   0  0  0  0  0
    6.9338    1.2550    0.0000 C   0  0  0  0  0
    2.0000    1.0945    0.0000 H   0  0  0  0  0
    5.4042   -2.3597    0.0000 H   0  0  0  0  0
    5.7947   -1.6649    0.0000 H   0  0  0  0  0
    3.7919   -2.6058    0.0000 H   0  0  0  0  0
    4.6414   -2.8229    0.0000 H   0  0  0  0  0
    4.0090   -1.7563    0.0000 H   0  0  0  0  0
    9.7905   -0.1597    0.0000 H   0  0  0  0  0
    9.7905    0.6697    0.0000 H   0  0  0  0  0
    3.7320   -0.5779    0.0000 H   0  0  0  0  0
    6.9338   -1.3650    0.0000 H   0  0  0  0  0
    6.9338    1.8750    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  1 20  1  0  0  0
  2  9  1  0  0  0
  2 11  1  0  0  0
  3  9  1  0  0  0
  3 12  1  0  0  0
  4 10  2  0  0  0
  5 13  2  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 19  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 14 16  1  0  0  0
 14 18  2  0  0  0
 15 17  2  0  0  0
 16 19  2  0  0  0
 17 28  1  0  0  0
 18 29  1  0  0  0
 19 30  1  0  0  0
M  END
>  <ID>
621

>  <ID_CPDBAS_original>
1089

>  <Chemical name>
Oxolinic acid

>  <CAS_RN>
14698-29-4

>  <TD50_Rat>
167

$$$$
135720
 OpenBabel09110715422D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.5000    0.0000 Cl  0  0  0  0  0
    7.1962    1.5000    0.0000 O   0  0  0  0  0
    5.4641   -1.5000    0.0000 O   0  0  0  0  0
    8.0622    1.0000    0.0000 O   0  0  0  0  0
    6.3301   -0.0000    0.0000 N   0  0  0  0  0
    4.5981   -0.0000    0.0000 N   0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0
    4.5981    0.6200    0.0000 H   0  0  0  0  0
    3.2646    0.4749    0.0000 H   0  0  0  0  0
    2.4675    0.4749    0.0000 H   0  0  0  0  0
    3.3335   -0.9749    0.0000 H   0  0  0  0  0
    4.1306   -0.9749    0.0000 H   0  0  0  0  0
    6.7976   -0.9749    0.0000 H   0  0  0  0  0
    7.5947   -0.9749    0.0000 H   0  0  0  0  0
    8.6182   -1.0369    0.0000 H   0  0  0  0  0
    9.4651   -0.8100    0.0000 H   0  0  0  0  0
    9.2382    0.0369    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  2  7  2  0  0  0
  3 12  2  0  0  0
  4 13  2  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  5 12  1  0  0  0
  6  9  1  0  0  0
  6 12  1  0  0  0
  6 14  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 10 13  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 13  1  0  0  0
 11 21  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
M  END
>  <ID>
622

>  <ID_CPDBAS_original>
1090

>  <Chemical name>
1-(2-Oxopropyl)nitroso-3-(2-chloroethyl)urea

>  <CAS_RN>
110559-85-8

>  <TD50_Rat>
NP

$$$$
119557
 OpenBabel09110715422D

 17 16  0  0  0  0  0  0  0  0999 V2000
    3.7321   -1.5000    0.0000 O   0  0  0  0  0
    5.4641    1.5000    0.0000 O   0  0  0  0  0
    2.8660   -1.0000    0.0000 O   0  0  0  0  0
    4.5981    0.0000    0.0000 N   0  0  0  0  0
    6.3301    0.0000    0.0000 N   0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0
    6.8671    0.3100    0.0000 H   0  0  0  0  0
    6.3301   -0.6200    0.0000 H   0  0  0  0  0
    4.1306    0.9749    0.0000 H   0  0  0  0  0
    3.3335    0.9749    0.0000 H   0  0  0  0  0
    2.3100    1.0369    0.0000 H   0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0
    1.6900   -0.0369    0.0000 H   0  0  0  0  0
  1  6  2  0  0  0
  2  9  2  0  0  0
  3 10  2  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4  9  1  0  0  0
  5  9  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  7 10  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  8 10  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
M  END
>  <ID>
623

>  <ID_CPDBAS_original>
1091

>  <Chemical name>
2-Oxopropylnitrosourea

>  <CAS_RN>
89837-93-4

>  <TD50_Rat>
NP

$$$$
160188
 OpenBabel09110715422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2763    0.3047    0.0000 O   0  0  0  0  0
    7.2763   -1.3047    0.0000 O   0  0  0  0  0
    3.7321    1.5000    0.0000 O   0  0  0  0  0
    7.8600   -0.5000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0
    8.3208   -0.9147    0.0000 H   0  0  0  0  0
    8.3208   -0.0853    0.0000 H   0  0  0  0  0
    2.8660   -0.6200    0.0000 H   0  0  0  0  0
    2.0000    1.1200    0.0000 H   0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0
    5.4641    1.1200    0.0000 H   0  0  0  0  0
    5.4641   -2.1200    0.0000 H   0  0  0  0  0
    4.0611   -1.3100    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  8  1  0  0  0
  2  4  1  0  0  0
  2  9  1  0  0  0
  3  5  2  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  2  0  0  0
  6 16  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  8  9  2  0  0  0
  8 11  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 11 19  1  0  0  0
 12 13  2  0  0  0
 12 20  1  0  0  0
 13 21  1  0  0  0
M  END
>  <ID>
624

>  <ID_CPDBAS_original>
1092

>  <Chemical name>
1'-Oxosafrole

>  <CAS_RN>
30418-53-2

>  <TD50_Rat>
NP

$$$$
7579
 OpenBabel09110715422D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.8450    0.0000 O   0  0  0  0  0
    6.3301    2.8450    0.0000 N   0  0  0  0  0
    2.8660   -3.1550    0.0000 N   0  0  0  0  0
    3.7321    1.3450    0.0000 C   0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0
    5.4641    2.3450    0.0000 C   0  0  0  0  0
    3.7321   -0.6550    0.0000 C   0  0  0  0  0
    2.0000   -0.6550    0.0000 C   0  0  0  0  0
    3.7321    2.3450    0.0000 C   0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0
    4.5981    2.8450    0.0000 C   0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0
    3.7321   -1.6550    0.0000 C   0  0  0  0  0
    2.3291   -3.4650    0.0000 H   0  0  0  0  0
    3.4030   -3.4650    0.0000 H   0  0  0  0  0
    6.3301    3.4650    0.0000 H   0  0  0  0  0
    6.8671    2.5350    0.0000 H   0  0  0  0  0
    4.2690   -0.3450    0.0000 H   0  0  0  0  0
    1.4631   -0.3450    0.0000 H   0  0  0  0  0
    3.1951    2.6550    0.0000 H   0  0  0  0  0
    4.5981    0.2250    0.0000 H   0  0  0  0  0
    4.2690   -1.9650    0.0000 H   0  0  0  0  0
    1.4631   -1.9650    0.0000 H   0  0  0  0  0
    4.5981    3.4650    0.0000 H   0  0  0  0  0
    6.0010    1.0350    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  2  7  1  0  0  0
  2 18  1  0  0  0
  2 19  1  0  0  0
  3  6  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  4 10  1  0  0  0
  4 11  2  0  0  0
  5  8  1  0  0  0
  5  9  2  0  0  0
  6 14  2  0  0  0
  6 15  1  0  0  0
  7 12  2  0  0  0
  7 13  1  0  0  0
  8 15  2  0  0  0
  8 20  1  0  0  0
  9 14  1  0  0  0
  9 21  1  0  0  0
 10 13  2  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 12 27  1  0  0  0
 13 26  1  0  0  0
 14 25  1  0  0  0
 15 24  1  0  0  0
M  END
>  <ID>
625

>  <ID_CPDBAS_original>
1094

>  <Chemical name>
4,4'-Oxydianiline

>  <CAS_RN>
101-80-4

>  <TD50_Rat>
9.51

$$$$
83700
 OpenBabel09110715422D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.2500    0.0000 S   0  0  0  0  0
    4.5981   -0.2500    0.0000 S   0  0  0  0  0
    2.8660   -3.2500    0.0000 O   0  0  0  0  0
    3.7321    3.2500    0.0000 O   0  0  0  0  0
    2.8660   -1.2500    0.0000 N   0  0  0  0  0
    3.7321    1.2500    0.0000 N   0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0
    3.7321   -2.7500    0.0000 C   0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0
    3.7321   -1.7500    0.0000 C   0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    1.3894   -2.6423    0.0000 H   0  0  0  0  0
    1.7879   -3.3326    0.0000 H   0  0  0  0  0
    3.9441   -3.3326    0.0000 H   0  0  0  0  0
    4.3426   -2.6423    0.0000 H   0  0  0  0  0
    4.8101    3.3326    0.0000 H   0  0  0  0  0
    5.2087    2.6423    0.0000 H   0  0  0  0  0
    2.2554    2.6423    0.0000 H   0  0  0  0  0
    2.6540    3.3326    0.0000 H   0  0  0  0  0
    3.9441   -1.1674    0.0000 H   0  0  0  0  0
    4.3426   -1.8577    0.0000 H   0  0  0  0  0
    1.3894   -1.8577    0.0000 H   0  0  0  0  0
    1.7879   -1.1674    0.0000 H   0  0  0  0  0
    2.2554    1.8577    0.0000 H   0  0  0  0  0
    2.6540    1.1674    0.0000 H   0  0  0  0  0
    4.8101    1.1674    0.0000 H   0  0  0  0  0
    5.2087    1.8577    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1 15  1  0  0  0
  2 15  2  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  7 12  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8 11  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  9 14  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
 10 13  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
M  END
>  <ID>
626

>  <ID_CPDBAS_original>
1095

>  <Chemical name>
Morpholine, 4-[(4-morpholinylthio)thioxomethyl]-

>  <CAS_RN>
13752-51-7

>  <TD50_Rat>
90.8

$$$$
991
 OpenBabel09110715422D

 32 32  0  0  0  0  0  0  0  0999 V2000
    4.5000    0.6340    0.0000 S   0  0  0  0  0
    4.0000    1.5000    0.0000 P   0  0  0  0  0
    3.5000    2.3660    0.0000 O   0  0  0  0  0
    4.8660    2.0000    0.0000 O   0  0  0  0  0
    3.1340    1.0000    0.0000 O   0  0  0  0  0
    4.0000   -3.5000    0.0000 O   0  0  0  0  0
    2.2679   -3.5000    0.0000 O   0  5  0  0  0
    3.1340   -3.0000    0.0000 N   0  3  0  0  0
    4.8660    3.0000    0.0000 C   0  0  0  0  0
    2.5000    2.3660    0.0000 C   0  0  0  0  0
    2.0000    3.2321    0.0000 C   0  0  0  0  0
    5.7321    3.5000    0.0000 C   0  0  0  0  0
    3.1340    0.0000    0.0000 C   0  0  0  0  0
    3.1340   -2.0000    0.0000 C   0  0  0  0  0
    2.2679   -0.5000    0.0000 C   0  0  0  0  0
    4.0000   -0.5000    0.0000 C   0  0  0  0  0
    2.2679   -1.5000    0.0000 C   0  0  0  0  0
    4.0000   -1.5000    0.0000 C   0  0  0  0  0
    2.6077    1.7554    0.0000 H   0  0  0  0  0
    1.9174    2.1540    0.0000 H   0  0  0  0  0
    4.2554    2.8923    0.0000 H   0  0  0  0  0
    4.6540    3.5826    0.0000 H   0  0  0  0  0
    1.6900    3.7690    0.0000 H   0  0  0  0  0
    1.4631    2.9221    0.0000 H   0  0  0  0  0
    2.5369    3.5421    0.0000 H   0  0  0  0  0
    5.4221    4.0369    0.0000 H   0  0  0  0  0
    6.2690    3.8100    0.0000 H   0  0  0  0  0
    6.0421    2.9631    0.0000 H   0  0  0  0  0
    4.5369   -0.1900    0.0000 H   0  0  0  0  0
    1.7310   -0.1900    0.0000 H   0  0  0  0  0
    4.5369   -1.8100    0.0000 H   0  0  0  0  0
    1.7310   -1.8100    0.0000 H   0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  3 10  1  0  0  0
  4  9  1  0  0  0
  5 13  1  0  0  0
  6  8  2  0  0  0
  7  8  1  0  0  0
  8 14  1  0  0  0
  9 12  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 15  2  0  0  0
 13 16  1  0  0  0
 14 17  2  0  0  0
 14 18  1  0  0  0
 15 17  1  0  0  0
 15 30  1  0  0  0
 16 18  2  0  0  0
 16 29  1  0  0  0
 17 32  1  0  0  0
 18 31  1  0  0  0
M  END
>  <ID>
627

>  <ID_CPDBAS_original>
1100

>  <Chemical name>
Parathion

>  <CAS_RN>
56-38-2

>  <TD50_Rat>
NP

$$$$
4696
 OpenBabel09110715422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.3450    0.0000 O   0  0  0  0  0
    2.0000   -0.1550    0.0000 O   0  0  0  0  0
    4.6783   -1.4597    0.0000 O   0  0  0  0  0
    6.2619   -0.6550    0.0000 O   0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0
    2.0000   -1.1550    0.0000 C   0  0  0  0  0
    5.2619   -0.6550    0.0000 C   0  0  0  0  0
    3.7321   -1.1550    0.0000 C   0  0  0  0  0
    3.7321   -0.1550    0.0000 C   0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0
    4.6783    0.1497    0.0000 C   0  0  0  0  0
    2.3291    1.6550    0.0000 H   0  0  0  0  0
    3.4030    0.6550    0.0000 H   0  0  0  0  0
    1.3894   -1.0473    0.0000 H   0  0  0  0  0
    1.7879   -1.7376    0.0000 H   0  0  0  0  0
    2.8660   -2.2750    0.0000 H   0  0  0  0  0
    4.8709    0.7391    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1 12  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  7  2  0  0  0
  5  9  1  0  0  0
  5 13  1  0  0  0
  6 10  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
  9 11  2  0  0  0
 10 16  1  0  0  0
 11 17  1  0  0  0
M  END
>  <ID>
628

>  <ID_CPDBAS_original>
1101

>  <Chemical name>
Patulin

>  <CAS_RN>
149-29-1

>  <TD50_Rat>
NP

$$$$
15767
 OpenBabel09110715422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.7321   -2.2500    0.0000 Cl  0  0  0  0  0
    2.0000   -1.2500    0.0000 Cl  0  0  0  0  0
    5.4641   -1.2500    0.0000 Cl  0  0  0  0  0
    2.0000    0.7500    0.0000 Cl  0  0  0  0  0
    5.4641    0.7500    0.0000 Cl  0  0  0  0  0
    3.7321    1.7500    0.0000 O   0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    4.9081    1.7131    0.0000 H   0  0  0  0  0
    5.1350    2.5600    0.0000 H   0  0  0  0  0
    4.2881    2.7869    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  2  9  1  0  0  0
  3 10  1  0  0  0
  4 11  1  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 11  1  0  0  0
 10 12  2  0  0  0
 11 13  2  0  0  0
 12 13  1  0  0  0
M  END
>  <ID>
629

>  <ID_CPDBAS_original>
1103

>  <Chemical name>
Pentachloroanisole

>  <CAS_RN>
1825-21-4

>  <TD50_Rat>
24.8

$$$$
6419
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.8170    0.0000 Cl  0  0  0  0  0
    2.3660    0.5490    0.0000 Cl  0  0  0  0  0
    3.3660   -1.1830    0.0000 Cl  0  0  0  0  0
    4.5981   -0.3170    0.0000 Cl  0  0  0  0  0
    3.7321    1.1830    0.0000 Cl  0  0  0  0  0
    2.8660   -0.3170    0.0000 C   0  0  0  0  0
    3.7321    0.1830    0.0000 C   0  0  0  0  0
    3.7321   -0.4370    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  2  6  1  0  0  0
  3  6  1  0  0  0
  4  7  1  0  0  0
  5  7  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
M  END
>  <ID>
630

>  <ID_CPDBAS_original>
1104

>  <Chemical name>
Pentachloroethane

>  <CAS_RN>
76-01-7

>  <TD50_Rat>
NP

$$$$
5360407
 OpenBabel09110715422D

 27 26  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.7500    0.0000 O   0  0  0  0  0
    5.4641    2.2500    0.0000 O   0  0  0  0  0
    2.8660   -2.2500    0.0000 O   0  5  0  0  0
    2.8660   -1.2500    0.0000 N   0  3  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  0  0  0  0
    3.7321   -0.7500    0.0000 N   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.3291    0.4400    0.0000 H   0  0  0  0  0
    2.8660    1.3700    0.0000 H   0  0  0  0  0
    5.0656   -0.2249    0.0000 H   0  0  0  0  0
    5.8626   -0.2249    0.0000 H   0  0  0  0  0
    6.7287    1.2249    0.0000 H   0  0  0  0  0
    5.9316    1.2249    0.0000 H   0  0  0  0  0
    6.7976   -0.2249    0.0000 H   0  0  0  0  0
    7.5947   -0.2249    0.0000 H   0  0  0  0  0
    8.4607    1.2249    0.0000 H   0  0  0  0  0
    7.6636    1.2249    0.0000 H   0  0  0  0  0
    8.6182   -0.2869    0.0000 H   0  0  0  0  0
    9.4651   -0.0600    0.0000 H   0  0  0  0  0
    9.2382    0.7869    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2  7  2  0  0  0
  3  4  1  0  0  0
  4  8  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 14  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  8 14  2  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 12  1  0  0  0
 11 21  1  0  0  0
 11 22  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
 13 25  1  0  0  0
 13 26  1  0  0  0
 13 27  1  0  0  0
M  END
>  <ID>
631

>  <ID_CPDBAS_original>
1111

>  <Chemical name>
N-Pentyl-N'-nitro-N-nitrosoguanidine

>  <CAS_RN>
13010-10-1

>  <TD50_Rat>
NP

$$$$
5358779
 OpenBabel09110715422D

 54 56  0  0  0  0  0  0  0  0999 V2000
    2.3100   -1.0459    0.0000 O   0  0  0  0  0
    5.5007   -0.5976    0.0000 O   0  0  0  0  0
    6.9149   -1.1152    0.0000 O   0  0  0  0  0
    3.7583    0.6272    0.0000 O   0  0  0  0  0
    4.9830   -0.5976    0.0000 O   0  0  0  0  0
    6.4666   -2.7883    0.0000 O   0  0  0  0  0
    4.7663   -0.0254    0.0000 O   0  0  0  0  0
    7.5799    2.0811    0.0000 N   0  0  0  0  0
    8.2871    2.7883    0.0000 C   0  0  0  0  0
    2.6672   -0.2798    0.0000 C   0  0  0  0  0
    3.4239   -0.5588    0.0000 C   0  0  0  0  0
    2.8617   -2.7189    0.0000 C   0  0  0  0  0
    3.3100   -1.0459    0.0000 C   0  0  0  0  0
    5.2419   -1.5635    0.0000 C   0  0  0  0  0
    4.5347   -0.8564    0.0000 C   0  0  0  0  0
    3.5688   -2.0118    0.0000 C   0  0  0  0  0
    6.6561   -0.1493    0.0000 C   0  0  0  0  0
    7.9626    1.1573    0.0000 C   0  0  0  0  0
    4.5347   -2.2706    0.0000 C   0  0  0  0  0
    7.5799    0.2334    0.0000 C   0  0  0  0  0
    4.3836    1.4161    0.0000 C   0  0  0  0  0
    6.6561    2.4638    0.0000 C   0  0  0  0  0
    4.0171   -0.3388    0.0000 C   0  0  0  0  0
    6.2078   -1.8223    0.0000 C   0  0  0  0  0
    5.7322    0.2334    0.0000 C   0  0  0  0  0
    5.3495    1.1573    0.0000 C   0  0  0  0  0
    5.7322    2.0811    0.0000 C   0  0  0  0  0
    2.0000   -1.5828    0.0000 H   0  0  0  0  0
    7.8486    3.2267    0.0000 H   0  0  0  0  0
    8.7255    3.2267    0.0000 H   0  0  0  0  0
    8.7255    2.3498    0.0000 H   0  0  0  0  0
    2.1923   -0.6784    0.0000 H   0  0  0  0  0
    2.2687    0.1951    0.0000 H   0  0  0  0  0
    3.1422    0.1187    0.0000 H   0  0  0  0  0
    3.5844    0.0401    0.0000 H   0  0  0  0  0
    2.8251   -0.3983    0.0000 H   0  0  0  0  0
    3.2635   -1.1576    0.0000 H   0  0  0  0  0
    2.4233   -2.2805    0.0000 H   0  0  0  0  0
    2.4233   -3.1573    0.0000 H   0  0  0  0  0
    3.3001   -3.1573    0.0000 H   0  0  0  0  0
    4.5347   -0.2364    0.0000 H   0  0  0  0  0
    2.9699   -1.8513    0.0000 H   0  0  0  0  0
    7.2121   -0.4235    0.0000 H   0  0  0  0  0
    8.4545    0.7798    0.0000 H   0  0  0  0  0
    8.4545    1.5347    0.0000 H   0  0  0  0  0
    5.0426   -2.6262    0.0000 H   0  0  0  0  0
    4.2727   -2.8325    0.0000 H   0  0  0  0  0
    8.1946    0.1525    0.0000 H   0  0  0  0  0
    7.6609   -0.3813    0.0000 H   0  0  0  0  0
    4.6238    1.9876    0.0000 H   0  0  0  0  0
    3.8499    1.7317    0.0000 H   0  0  0  0  0
    6.2786    2.9557    0.0000 H   0  0  0  0  0
    7.0335    2.9557    0.0000 H   0  0  0  0  0
    5.2938    2.5196    0.0000 H   0  0  0  0  0
  1 13  1  0  0  0
  1 28  1  0  0  0
  2 14  1  0  0  0
  2 15  1  0  0  0
  3 17  1  0  0  0
  3 24  1  0  0  0
  4 21  1  0  0  0
  4 23  1  0  0  0
  5 23  2  0  0  0
  6 24  2  0  0  0
  7 25  2  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 22  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 13  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 15  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 16  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 16  1  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 24  1  0  0  0
 15 41  1  0  0  0
 16 19  1  0  0  0
 16 42  1  0  0  0
 17 20  1  0  0  0
 17 25  1  0  0  0
 17 43  1  0  0  0
 18 20  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 26  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 27  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 54  1  0  0  0
M  END
>  <ID>
632

>  <ID_CPDBAS_original>
1115

>  <Chemical name>
Petasitenine

>  <CAS_RN>
60102-37-6

>  <TD50_Rat>
0.922

$$$$
4754
 OpenBabel09110715422D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.8660   -2.0000    0.0000 O   0  0  0  0  0
    4.5981    2.0000    0.0000 O   0  0  0  0  0
    2.8660    2.0000    0.0000 N   0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0
    3.7321    3.5000    0.0000 C   0  0  0  0  0
    3.7321    2.5000    0.0000 C   0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.3291    2.3100    0.0000 H   0  0  0  0  0
    1.7879   -1.9174    0.0000 H   0  0  0  0  0
    1.3894   -2.6077    0.0000 H   0  0  0  0  0
    2.0000   -4.1200    0.0000 H   0  0  0  0  0
    2.6200   -3.5000    0.0000 H   0  0  0  0  0
    1.3800   -3.5000    0.0000 H   0  0  0  0  0
    4.3521    3.5000    0.0000 H   0  0  0  0  0
    3.7321    4.1200    0.0000 H   0  0  0  0  0
    3.1121    3.5000    0.0000 H   0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0
    4.2690   -0.8100    0.0000 H   0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  8  1  0  0  0
  2  7  2  0  0  0
  3  7  1  0  0  0
  3  9  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  8 10  1  0  0  0
  8 11  2  0  0  0
  9 12  1  0  0  0
  9 13  2  0  0  0
 10 12  2  0  0  0
 10 23  1  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 12 25  1  0  0  0
 13 26  1  0  0  0
M  END
>  <ID>
633

>  <ID_CPDBAS_original>
1116

>  <Chemical name>
Phenacetin

>  <CAS_RN>
62-44-2

>  <TD50_Rat>
1250

$$$$
2206
 OpenBabel09110715422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.6048    0.0000 O   0  0  0  0  0
    4.5691    0.9139    0.0000 N   0  0  0  0  0
    3.7601    0.3261    0.0000 N   0  0  0  0  0
    5.5201    0.6048    0.0000 C   0  0  0  0  0
    4.8479    2.6739    0.0000 C   0  0  0  0  0
    2.9511    0.9139    0.0000 C   0  0  0  0  0
    4.2601    1.8649    0.0000 C   0  0  0  0  0
    3.7601   -0.6739    0.0000 C   0  0  0  0  0
    3.2601    1.8649    0.0000 C   0  0  0  0  0
    4.6261   -1.1739    0.0000 C   0  0  0  0  0
    2.8940   -1.1739    0.0000 C   0  0  0  0  0
    2.8940   -2.1739    0.0000 C   0  0  0  0  0
    4.6261   -2.1739    0.0000 C   0  0  0  0  0
    3.7601   -2.6739    0.0000 C   0  0  0  0  0
    5.7117    1.1945    0.0000 H   0  0  0  0  0
    6.1098    0.4132    0.0000 H   0  0  0  0  0
    5.3286    0.0152    0.0000 H   0  0  0  0  0
    4.3463    3.0384    0.0000 H   0  0  0  0  0
    5.2123    3.1755    0.0000 H   0  0  0  0  0
    5.3494    2.3095    0.0000 H   0  0  0  0  0
    2.8956    2.3665    0.0000 H   0  0  0  0  0
    5.1630   -0.8639    0.0000 H   0  0  0  0  0
    2.3571   -0.8639    0.0000 H   0  0  0  0  0
    5.1630   -2.4839    0.0000 H   0  0  0  0  0
    2.3571   -2.4839    0.0000 H   0  0  0  0  0
    3.7601   -3.2939    0.0000 H   0  0  0  0  0
  1  6  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  7  1  0  0  0
  3  6  1  0  0  0
  3  8  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5  7  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6  9  1  0  0  0
  7  9  2  0  0  0
  8 10  2  0  0  0
  8 11  1  0  0  0
  9 21  1  0  0  0
 10 13  1  0  0  0
 10 22  1  0  0  0
 11 12  2  0  0  0
 11 23  1  0  0  0
 12 14  1  0  0  0
 12 25  1  0  0  0
 13 14  2  0  0  0
 13 24  1  0  0  0
 14 26  1  0  0  0
M  END
>  <ID>
634

>  <ID_CPDBAS_original>
1117

>  <Chemical name>
Phenazone

>  <CAS_RN>
60-80-0

>  <TD50_Rat>
1230

$$$$
266461
 OpenBabel09110715422D

103107  0  0  0  0  0  0  0  0999 V2000
    3.7436    0.8636    0.0000 Cl  0  0  0  0  0
    2.0000   -2.1297    0.0000 Cl  0  0  0  0  0
    9.7884   -3.6598    0.0000 O   0  0  0  0  0
    8.9282   -2.1564    0.0000 O   0  0  0  0  0
    4.6000   -1.6397    0.0000 N   0  0  0  0  0
   19.0167    2.9613    0.0000 C   0  0  0  0  0
   16.4384    0.6478    0.0000 C   0  0  0  0  0
    3.7397   -0.1364    0.0000 C   0  0  0  0  0
    2.8679   -1.6331    0.0000 C   0  0  0  0  0
    4.6038   -0.6398    0.0000 C   0  0  0  0  0
    3.7320   -2.1364    0.0000 C   0  0  0  0  0
   18.7060    2.0108    0.0000 C   0  0  0  0  0
   17.4169    0.8540    0.0000 C   0  0  0  0  0
   17.7275    1.8046    0.0000 C   0  0  0  0  0
    8.0564   -3.6531    0.0000 C   0  0  0  0  0
   19.9952    3.1675    0.0000 C   0  0  0  0  0
   18.3488    3.7056    0.0000 C   0  0  0  0  0
   15.7705    1.3921    0.0000 C   0  0  0  0  0
   15.1815    0.3926    0.0000 C   0  0  0  0  0
   12.5471   -1.1143    0.0000 C   0  0  0  0  0
   15.1815   -0.6074    0.0000 C   0  0  0  0  0
   12.5394   -2.1143    0.0000 C   0  0  0  0  0
   10.6563   -3.1631    0.0000 C   0  0  0  0  0
   16.1277   -0.3027    0.0000 C   0  0  0  0  0
   15.1815   -1.6074    0.0000 C   0  0  0  0  0
   13.4494   -1.6074    0.0000 C   0  0  0  0  0
   14.3154   -2.1074    0.0000 C   0  0  0  0  0
   14.3154   -0.1074    0.0000 C   0  0  0  0  0
   11.6126   -1.5502    0.0000 C   0  0  0  0  0
   10.6647   -2.0781    0.0000 C   0  0  0  0  0
   16.7113   -1.1074    0.0000 C   0  0  0  0  0
   13.4494   -0.6074    0.0000 C   0  0  0  0  0
   16.1277   -1.9122    0.0000 C   0  0  0  0  0
   11.5960   -3.7056    0.0000 C   0  0  0  0  0
   14.3315   -3.1489    0.0000 C   0  0  0  0  0
    8.9243   -3.1564    0.0000 C   0  0  0  0  0
   12.5314   -3.1559    0.0000 C   0  0  0  0  0
   13.4335   -3.6767    0.0000 C   0  0  0  0  0
    5.4641   -2.1431    0.0000 C   0  0  0  0  0
    7.1923   -3.1498    0.0000 C   0  0  0  0  0
    6.3320   -1.6464    0.0000 C   0  0  0  0  0
    5.4602   -3.1431    0.0000 C   0  0  0  0  0
    7.1961   -2.1498    0.0000 C   0  0  0  0  0
    6.3243   -3.6464    0.0000 C   0  0  0  0  0
   18.4100    2.8334    0.0000 H   0  0  0  0  0
   15.8317    0.5200    0.0000 H   0  0  0  0  0
    3.5255   -0.7182    0.0000 H   0  0  0  0  0
    3.1296   -0.0264    0.0000 H   0  0  0  0  0
    2.4713   -1.1566    0.0000 H   0  0  0  0  0
    3.2683   -1.1597    0.0000 H   0  0  0  0  0
    3.3317   -2.6098    0.0000 H   0  0  0  0  0
    4.1287   -2.6129    0.0000 H   0  0  0  0  0
    5.2140   -0.7498    0.0000 H   0  0  0  0  0
    4.8181   -0.0580    0.0000 H   0  0  0  0  0
   19.3198    1.9234    0.0000 H   0  0  0  0  0
   18.7266    1.3911    0.0000 H   0  0  0  0  0
   18.0307    0.7667    0.0000 H   0  0  0  0  0
   17.4374    0.2344    0.0000 H   0  0  0  0  0
   17.1137    1.8919    0.0000 H   0  0  0  0  0
   17.7070    2.4242    0.0000 H   0  0  0  0  0
    8.4530   -4.1296    0.0000 H   0  0  0  0  0
    7.6560   -4.1265    0.0000 H   0  0  0  0  0
   17.8874    3.2915    0.0000 H   0  0  0  0  0
   17.9348    4.1671    0.0000 H   0  0  0  0  0
   18.8103    4.1197    0.0000 H   0  0  0  0  0
   19.8673    3.7742    0.0000 H   0  0  0  0  0
   20.6019    3.2954    0.0000 H   0  0  0  0  0
   20.1231    2.5608    0.0000 H   0  0  0  0  0
   16.2320    1.8062    0.0000 H   0  0  0  0  0
   15.3090    0.9781    0.0000 H   0  0  0  0  0
   15.3564    1.8536    0.0000 H   0  0  0  0  0
   15.8015    0.3926    0.0000 H   0  0  0  0  0
   15.1815    1.0126    0.0000 H   0  0  0  0  0
   14.5615    0.3926    0.0000 H   0  0  0  0  0
   13.1671   -1.1191    0.0000 H   0  0  0  0  0
   12.5519   -0.4943    0.0000 H   0  0  0  0  0
   11.9271   -1.1095    0.0000 H   0  0  0  0  0
   10.1212   -2.8500    0.0000 H   0  0  0  0  0
   16.9180   -0.1786    0.0000 H   0  0  0  0  0
   15.2661   -2.4029    0.0000 H   0  0  0  0  0
   14.1422   -1.2074    0.0000 H   0  0  0  0  0
   15.0113   -2.5021    0.0000 H   0  0  0  0  0
   13.9169    0.3675    0.0000 H   0  0  0  0  0
   14.7140    0.3675    0.0000 H   0  0  0  0  0
   11.2227   -1.0682    0.0000 H   0  0  0  0  0
   12.0208   -1.0835    0.0000 H   0  0  0  0  0
   10.4601   -1.4929    0.0000 H   0  0  0  0  0
   10.0530   -2.1795    0.0000 H   0  0  0  0  0
   17.1722   -0.6927    0.0000 H   0  0  0  0  0
   17.1722   -1.5222    0.0000 H   0  0  0  0  0
   12.8388   -0.7151    0.0000 H   0  0  0  0  0
   13.2374   -0.0248    0.0000 H   0  0  0  0  0
   16.6651   -2.2214    0.0000 H   0  0  0  0  0
   15.8767   -2.4791    0.0000 H   0  0  0  0  0
   11.1987   -4.1816    0.0000 H   0  0  0  0  0
   11.9969   -4.1785    0.0000 H   0  0  0  0  0
   14.5495   -3.7293    0.0000 H   0  0  0  0  0
   14.9407   -3.0334    0.0000 H   0  0  0  0  0
   13.4359   -4.2967    0.0000 H   0  0  0  0  0
    4.9221   -3.4510    0.0000 H   0  0  0  0  0
    6.3344   -1.0264    0.0000 H   0  0  0  0  0
    6.3219   -4.2664    0.0000 H   0  0  0  0  0
    7.7342   -1.8418    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  2  9  1  0  0  0
 23  3  1  1  0  0
  3 36  1  0  0  0
  4 36  2  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  5 39  1  0  0  0
  6 12  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  6 45  1  0  0  0
  7 13  1  0  0  0
  7 18  1  6  0  0
  7 24  1  0  0  0
  7 46  1  0  0  0
  8 10  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  9 11  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
 10 53  1  0  0  0
 10 54  1  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 12 14  1  0  0  0
 12 55  1  0  0  0
 12 56  1  0  0  0
 13 14  1  0  0  0
 13 57  1  0  0  0
 13 58  1  0  0  0
 14 59  1  0  0  0
 14 60  1  0  0  0
 15 36  1  0  0  0
 15 40  1  0  0  0
 15 61  1  0  0  0
 15 62  1  0  0  0
 16 66  1  0  0  0
 16 67  1  0  0  0
 16 68  1  0  0  0
 17 63  1  0  0  0
 17 64  1  0  0  0
 17 65  1  0  0  0
 18 69  1  0  0  0
 18 70  1  0  0  0
 18 71  1  0  0  0
 21 19  1  1  0  0
 19 72  1  0  0  0
 19 73  1  0  0  0
 19 74  1  0  0  0
 22 20  1  1  0  0
 20 75  1  0  0  0
 20 76  1  0  0  0
 20 77  1  0  0  0
 21 24  1  0  0  0
 21 25  1  0  0  0
 21 28  1  0  0  0
 22 26  1  0  0  0
 22 29  1  0  0  0
 22 37  1  0  0  0
 23 30  1  0  0  0
 23 34  1  0  0  0
 23 78  1  0  0  0
 24 31  1  0  0  0
 24 79  1  6  0  0
 25 27  1  0  0  0
 25 33  1  0  0  0
 25 80  1  6  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 26 81  1  6  0  0
 27 35  1  0  0  0
 27 82  1  1  0  0
 28 32  1  0  0  0
 28 83  1  0  0  0
 28 84  1  0  0  0
 29 30  1  0  0  0
 29 85  1  0  0  0
 29 86  1  0  0  0
 30 87  1  0  0  0
 30 88  1  0  0  0
 31 33  1  0  0  0
 31 89  1  0  0  0
 31 90  1  0  0  0
 32 91  1  0  0  0
 32 92  1  0  0  0
 33 93  1  0  0  0
 33 94  1  0  0  0
 34 37  1  0  0  0
 34 95  1  0  0  0
 34 96  1  0  0  0
 35 38  1  0  0  0
 35 97  1  0  0  0
 35 98  1  0  0  0
 37 38  2  0  0  0
 38 99  1  0  0  0
 39 41  1  0  0  0
 39 42  2  0  0  0
 40 43  1  0  0  0
 40 44  2  0  0  0
 41 43  2  0  0  0
 41101  1  0  0  0
 42 44  1  0  0  0
 42100  1  0  0  0
 43103  1  0  0  0
 44102  1  0  0  0
M  END
>  <ID>
635

>  <ID_CPDBAS_original>
1119

>  <Chemical name>
Phenesterin

>  <CAS_RN>
3546-10-9

>  <TD50_Rat>
0.523

$$$$
16741
 OpenBabel09110715422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    5.4641    2.7500    0.0000 S   0  0  0  0  0
    3.7321    1.7500    0.0000 N   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0
    3.7321   -2.2500    0.0000 C   0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0
    3.9441    0.1674    0.0000 H   0  0  0  0  0
    4.3426    0.8577    0.0000 H   0  0  0  0  0
    2.6540    0.8326    0.0000 H   0  0  0  0  0
    2.2554    0.1423    0.0000 H   0  0  0  0  0
    4.2690   -0.9400    0.0000 H   0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0
    4.2690   -2.5600    0.0000 H   0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0
    2.8660   -3.3700    0.0000 H   0  0  0  0  0
  1 11  2  0  0  0
  2  3  1  0  0  0
  2 11  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6  8  1  0  0  0
  6 16  1  0  0  0
  7  9  2  0  0  0
  7 17  1  0  0  0
  8 10  2  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
 10 20  1  0  0  0
M  END
>  <ID>
636

>  <ID_CPDBAS_original>
1120

>  <Chemical name>
Phenethyl isothiocyanate

>  <CAS_RN>
2257-09-2

>  <TD50_Rat>
NP

$$$$
4763
 OpenBabel09110715422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.7321   -2.7990    0.0000 O   0  0  0  0  0
    2.0000    0.2010    0.0000 O   0  0  0  0  0
    5.4641    0.2010    0.0000 O   0  0  0  0  0
    2.8660   -1.2990    0.0000 N   0  0  0  0  0
    4.5981   -1.2990    0.0000 N   0  0  0  0  0
    3.2321    1.0670    0.0000 C   0  0  0  0  0
    2.2321    1.0670    0.0000 C   0  0  0  0  0
    3.7321    0.2010    0.0000 C   0  0  0  0  0
    3.7321   -1.7990    0.0000 C   0  0  0  0  0
    4.5981   -0.2990    0.0000 C   0  0  0  0  0
    2.8660   -0.2990    0.0000 C   0  0  0  0  0
    4.2321    1.0670    0.0000 C   0  0  0  0  0
    5.2321    1.0670    0.0000 C   0  0  0  0  0
    3.7321    1.9330    0.0000 C   0  0  0  0  0
    5.7321    1.9330    0.0000 C   0  0  0  0  0
    4.2321    2.7990    0.0000 C   0  0  0  0  0
    5.2321    2.7990    0.0000 C   0  0  0  0  0
    2.3291   -1.6090    0.0000 H   0  0  0  0  0
    5.1350   -1.6090    0.0000 H   0  0  0  0  0
    3.8147    1.2790    0.0000 H   0  0  0  0  0
    3.1244    1.6776    0.0000 H   0  0  0  0  0
    2.2321    0.4470    0.0000 H   0  0  0  0  0
    1.6121    1.0670    0.0000 H   0  0  0  0  0
    2.2321    1.6870    0.0000 H   0  0  0  0  0
    3.1121    1.9330    0.0000 H   0  0  0  0  0
    5.5421    0.5301    0.0000 H   0  0  0  0  0
    3.9221    3.3360    0.0000 H   0  0  0  0  0
    6.3521    1.9330    0.0000 H   0  0  0  0  0
    5.5421    3.3360    0.0000 H   0  0  0  0  0
  1  9  2  0  0  0
  2 11  2  0  0  0
  3 10  2  0  0  0
  4  9  1  0  0  0
  4 11  1  0  0  0
  4 18  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 13 15  2  0  0  0
 13 26  1  0  0  0
 14 16  1  0  0  0
 14 25  1  0  0  0
 15 17  1  0  0  0
 15 28  1  0  0  0
 16 17  2  0  0  0
 16 27  1  0  0  0
 17 29  1  0  0  0
M  END
>  <ID>
637

>  <ID_CPDBAS_original>
1122

>  <Chemical name>
Phenobarbital

>  <CAS_RN>
50-06-6

>  <TD50_Rat>
NP

$$$$
996
 OpenBabel09110715422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.3450    0.0000 O   0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0
    3.7321   -0.1550    0.0000 C   0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0
    3.7321   -1.1550    0.0000 C   0  0  0  0  0
    2.0000   -1.1550    0.0000 C   0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0
    3.4030    1.6550    0.0000 H   0  0  0  0  0
    4.2690    0.1550    0.0000 H   0  0  0  0  0
    1.4631    0.1550    0.0000 H   0  0  0  0  0
    4.2690   -1.4650    0.0000 H   0  0  0  0  0
    1.4631   -1.4650    0.0000 H   0  0  0  0  0
    2.8660   -2.2750    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  8  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  4  6  2  0  0  0
  4 10  1  0  0  0
  5  7  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7 13  1  0  0  0
M  END
>  <ID>
638

>  <ID_CPDBAS_original>
1124

>  <Chemical name>
Phenol

>  <CAS_RN>
108-95-2

>  <TD50_Rat>
NP

$$$$
4764
 OpenBabel09110715422D

 38 41  0  0  0  0  0  0  0  0999 V2000
    3.4488    3.1182    0.0000 O   0  0  0  0  0
    8.6571   -0.2769    0.0000 O   0  0  0  0  0
    5.2619   -1.4929    0.0000 O   0  0  0  0  0
    4.9889   -3.2481    0.0000 O   0  0  0  0  0
    4.6783   -0.6882    0.0000 C   0  0  0  0  0
    4.6783   -2.2976    0.0000 C   0  0  0  0  0
    7.6624   -0.3797    0.0000 C   0  0  0  0  0
    3.7562    2.1666    0.0000 C   0  0  0  0  0
    3.7321   -0.9929    0.0000 C   0  0  0  0  0
    5.6730   -0.5854    0.0000 C   0  0  0  0  0
    4.3709    0.2634    0.0000 C   0  0  0  0  0
    3.7321   -1.9929    0.0000 C   0  0  0  0  0
    7.0760    0.4303    0.0000 C   0  0  0  0  0
    7.2541   -1.2926    0.0000 C   0  0  0  0  0
    3.0857    1.4246    0.0000 C   0  0  0  0  0
    4.7339    1.9570    0.0000 C   0  0  0  0  0
    5.0413    1.0054    0.0000 C   0  0  0  0  0
    3.3931    0.4730    0.0000 C   0  0  0  0  0
    6.2594   -1.3954    0.0000 C   0  0  0  0  0
    6.0813    0.3275    0.0000 C   0  0  0  0  0
    2.8660   -0.4929    0.0000 C   0  0  0  0  0
    2.8660   -2.4929    0.0000 C   0  0  0  0  0
    2.0000   -0.9929    0.0000 C   0  0  0  0  0
    2.0000   -1.9929    0.0000 C   0  0  0  0  0
    9.0206   -0.7792    0.0000 H   0  0  0  0  0
    2.8426    3.2481    0.0000 H   0  0  0  0  0
    7.3291    0.9963    0.0000 H   0  0  0  0  0
    7.6176   -1.7948    0.0000 H   0  0  0  0  0
    2.4795    1.5546    0.0000 H   0  0  0  0  0
    5.1496    2.4170    0.0000 H   0  0  0  0  0
    5.7177    0.8297    0.0000 H   0  0  0  0  0
    6.0062   -1.9614    0.0000 H   0  0  0  0  0
    2.9775    0.0130    0.0000 H   0  0  0  0  0
    5.6475    0.8755    0.0000 H   0  0  0  0  0
    2.8660    0.1271    0.0000 H   0  0  0  0  0
    2.8660   -3.1129    0.0000 H   0  0  0  0  0
    1.4631   -0.6829    0.0000 H   0  0  0  0  0
    1.4631   -2.3029    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 26  1  0  0  0
  2  7  1  0  0  0
  2 25  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  4  6  2  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6 12  1  0  0  0
  7 13  1  0  0  0
  7 14  2  0  0  0
  8 15  1  0  0  0
  8 16  2  0  0  0
  9 12  1  0  0  0
  9 21  2  0  0  0
 10 19  2  0  0  0
 10 20  1  0  0  0
 11 17  2  0  0  0
 11 18  1  0  0  0
 12 22  2  0  0  0
 13 20  2  0  0  0
 13 27  1  0  0  0
 14 19  1  0  0  0
 14 28  1  0  0  0
 15 18  2  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 17 34  1  0  0  0
 18 33  1  0  0  0
 19 32  1  0  0  0
 20 31  1  0  0  0
 21 23  1  0  0  0
 21 35  1  0  0  0
 22 24  1  0  0  0
 22 36  1  0  0  0
 23 24  2  0  0  0
 23 37  1  0  0  0
 24 38  1  0  0  0
M  END
>  <ID>
639

>  <ID_CPDBAS_original>
1125

>  <Chemical name>
Phenolphthalein

>  <CAS_RN>
77-09-8

>  <TD50_Rat>
902

$$$$
23654
 OpenBabel09110715422D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.7321    2.0000    0.0000 N   0  0  0  0  0
    3.7321    1.0000    0.0000 N   0  0  0  0  0
    2.8660    0.5000    0.0000 N   0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0
    2.5560    1.9631    0.0000 H   0  0  0  0  0
    2.3291    2.8100    0.0000 H   0  0  0  0  0
    3.1760    3.0369    0.0000 H   0  0  0  0  0
    4.2881    3.0369    0.0000 H   0  0  0  0  0
    5.1350    2.8100    0.0000 H   0  0  0  0  0
    4.9081    1.9631    0.0000 H   0  0  0  0  0
    4.2690   -0.6900    0.0000 H   0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0
    2.8660   -3.1200    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  2  3  2  0  0  0
  3  6  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7  9  1  0  0  0
  7 18  1  0  0  0
  8 10  2  0  0  0
  8 19  1  0  0  0
  9 11  2  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 11 22  1  0  0  0
M  END
>  <ID>
640

>  <ID_CPDBAS_original>
1128

>  <Chemical name>
1-Phenyl-3,3-dimethyltriazene

>  <CAS_RN>
7227-91-0

>  <TD50_Rat>
2.31

$$$$
4021
 OpenBabel09110715422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8479    0.6048    0.0000 O   0  0  0  0  0
    3.0878    0.3261    0.0000 N   0  0  0  0  0
    2.2788    0.9139    0.0000 N   0  0  0  0  0
    2.0000    2.6739    0.0000 C   0  0  0  0  0
    3.5878    1.8649    0.0000 C   0  0  0  0  0
    3.8968    0.9139    0.0000 C   0  0  0  0  0
    2.5878    1.8649    0.0000 C   0  0  0  0  0
    3.0878   -0.6739    0.0000 C   0  0  0  0  0
    3.9538   -1.1739    0.0000 C   0  0  0  0  0
    2.2218   -1.1739    0.0000 C   0  0  0  0  0
    2.2218   -2.1739    0.0000 C   0  0  0  0  0
    3.9538   -2.1739    0.0000 C   0  0  0  0  0
    3.0878   -2.6739    0.0000 C   0  0  0  0  0
    1.4984    2.3095    0.0000 H   0  0  0  0  0
    1.6356    3.1755    0.0000 H   0  0  0  0  0
    2.5016    3.0384    0.0000 H   0  0  0  0  0
    4.1942    1.9938    0.0000 H   0  0  0  0  0
    3.5230    2.4815    0.0000 H   0  0  0  0  0
    4.4907   -0.8639    0.0000 H   0  0  0  0  0
    1.6848   -0.8639    0.0000 H   0  0  0  0  0
    4.4907   -2.4839    0.0000 H   0  0  0  0  0
    1.6848   -2.4839    0.0000 H   0  0  0  0  0
    3.0878   -3.2939    0.0000 H   0  0  0  0  0
  1  6  2  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2  8  1  0  0  0
  3  7  2  0  0  0
  4  7  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 12  1  0  0  0
  9 19  1  0  0  0
 10 11  2  0  0  0
 10 20  1  0  0  0
 11 13  1  0  0  0
 11 22  1  0  0  0
 12 13  2  0  0  0
 12 21  1  0  0  0
 13 23  1  0  0  0
M  END
>  <ID>
641

>  <ID_CPDBAS_original>
1130

>  <Chemical name>
1-Phenyl-3-methyl-5-pyrazolone

>  <CAS_RN>
89-25-8

>  <TD50_Rat>
NP

$$$$
8679
 OpenBabel09110715422D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.5981   -0.7073    0.0000 N   0  0  0  0  0
    5.4641   -0.2073    0.0000 C   0  0  0  0  0
    3.7321   -0.2073    0.0000 C   0  0  0  0  0
    7.1962   -0.2073    0.0000 C   0  0  0  0  0
    7.1962    0.7927    0.0000 C   0  0  0  0  0
    6.3301   -0.7073    0.0000 C   0  0  0  0  0
    5.4641    0.7927    0.0000 C   0  0  0  0  0
    2.8660   -0.7073    0.0000 C   0  0  0  0  0
    3.7321    0.7927    0.0000 C   0  0  0  0  0
    6.3301    1.2927    0.0000 C   0  0  0  0  0
    8.0901   -0.7420    0.0000 C   0  0  0  0  0
    8.0901    1.3273    0.0000 C   0  0  0  0  0
    2.0000   -0.2073    0.0000 C   0  0  0  0  0
    2.8660    1.2927    0.0000 C   0  0  0  0  0
    8.9962   -0.2281    0.0000 C   0  0  0  0  0
    8.9962    0.8135    0.0000 C   0  0  0  0  0
    2.0000    0.7927    0.0000 C   0  0  0  0  0
    4.5981   -1.3273    0.0000 H   0  0  0  0  0
    6.3301   -1.3273    0.0000 H   0  0  0  0  0
    4.9272    1.1027    0.0000 H   0  0  0  0  0
    2.8660   -1.3273    0.0000 H   0  0  0  0  0
    4.2690    1.1027    0.0000 H   0  0  0  0  0
    6.3301    1.9127    0.0000 H   0  0  0  0  0
    8.0829   -1.3620    0.0000 H   0  0  0  0  0
    8.0829    1.9473    0.0000 H   0  0  0  0  0
    1.4631   -0.5173    0.0000 H   0  0  0  0  0
    2.8660    1.9127    0.0000 H   0  0  0  0  0
    9.5319   -0.5402    0.0000 H   0  0  0  0  0
    9.5319    1.1256    0.0000 H   0  0  0  0  0
    1.4631    1.1027    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 18  1  0  0  0
  2  6  2  0  0  0
  2  7  1  0  0  0
  3  8  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 11  2  0  0  0
  5 10  1  0  0  0
  5 12  2  0  0  0
  6 19  1  0  0  0
  7 10  2  0  0  0
  7 20  1  0  0  0
  8 13  1  0  0  0
  8 21  1  0  0  0
  9 14  2  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 11 15  1  0  0  0
 11 24  1  0  0  0
 12 16  1  0  0  0
 12 25  1  0  0  0
 13 17  2  0  0  0
 13 26  1  0  0  0
 14 17  1  0  0  0
 14 27  1  0  0  0
 15 16  2  0  0  0
 15 28  1  0  0  0
 16 29  1  0  0  0
 17 30  1  0  0  0
M  END
>  <ID>
642

>  <ID_CPDBAS_original>
1131

>  <Chemical name>
N-Phenyl-2-naphthylamine

>  <CAS_RN>
135-88-6

>  <TD50_Rat>
NP

$$$$
5284442
 OpenBabel09110715422D

 40 41  0  0  0  0  0  0  0  0999 V2000
    2.5369    1.0000    0.0000 O   0  0  0  0  0
    3.4030   -0.5000    0.0000 O   0  0  0  0  0
   10.3312    2.5000    0.0000 N   0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0
    8.5991    0.5000    0.0000 C   0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  0  0  0
    9.4651    1.0000    0.0000 C   0  0  0  0  0
    8.5991   -0.5000    0.0000 C   0  0  0  0  0
    9.4651    2.0000    0.0000 C   0  0  0  0  0
   11.1972    2.0000    0.0000 C   0  0  0  0  0
   10.3312    0.5000    0.0000 C   0  0  0  0  0
    9.4651   -1.0000    0.0000 C   0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0
   11.1972    1.0000    0.0000 C   0  0  0  0  0
    7.7331   -2.0000    0.0000 C   0  0  0  0  0
    9.4651   -2.0000    0.0000 C   0  0  0  0  0
    8.5991   -2.5000    0.0000 C   0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0
    4.7365    0.0251    0.0000 H   0  0  0  0  0
    5.5335    0.0251    0.0000 H   0  0  0  0  0
    6.3996    1.4749    0.0000 H   0  0  0  0  0
    5.6025    1.4749    0.0000 H   0  0  0  0  0
    3.8705    1.4749    0.0000 H   0  0  0  0  0
    4.6675    1.4749    0.0000 H   0  0  0  0  0
    6.4685    0.0251    0.0000 H   0  0  0  0  0
    7.2656    0.0251    0.0000 H   0  0  0  0  0
    7.7331    1.6200    0.0000 H   0  0  0  0  0
    8.9282    2.3100    0.0000 H   0  0  0  0  0
   11.7341    2.3100    0.0000 H   0  0  0  0  0
   10.3312   -0.1200    0.0000 H   0  0  0  0  0
   10.0021   -0.6900    0.0000 H   0  0  0  0  0
    7.1962   -0.6900    0.0000 H   0  0  0  0  0
   11.7341    0.6900    0.0000 H   0  0  0  0  0
    7.1962   -2.3100    0.0000 H   0  0  0  0  0
   10.0021   -2.3100    0.0000 H   0  0  0  0  0
    8.5991   -3.1200    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 22  1  0  0  0
  2  8  2  0  0  0
  3 13  1  0  0  0
  3 14  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  5  7  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  8  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7 10  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
 10 31  1  0  0  0
 11 13  2  0  0  0
 11 15  1  0  0  0
 12 16  2  0  0  0
 12 17  1  0  0  0
 13 32  1  0  0  0
 14 18  1  0  0  0
 14 33  1  0  0  0
 15 18  2  0  0  0
 15 34  1  0  0  0
 16 20  1  0  0  0
 16 35  1  0  0  0
 17 19  2  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 19 21  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
M  END
>  <ID>
643

>  <ID_CPDBAS_original>
1133

>  <Chemical name>
(E)-7-Phenyl-7-(3-pyridyl)-6-heptenoic acid

>  <CAS_RN>
89667-40-3

>  <TD50_Rat>
NP

$$$$
676454
 OpenBabel09110715422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.5950    0.0000 S   0  0  0  0  0
    2.8660    0.5950    0.0000 N   0  0  0  0  0
    3.7321    2.0950    0.0000 N   0  0  0  0  0
    3.7321    1.0950    0.0000 C   0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0
    3.7321   -0.9050    0.0000 C   0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0
    3.7321   -1.9050    0.0000 C   0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0
    2.3291    0.9050    0.0000 H   0  0  0  0  0
    4.2690    2.4050    0.0000 H   0  0  0  0  0
    3.1951    2.4050    0.0000 H   0  0  0  0  0
    4.2690   -0.5950    0.0000 H   0  0  0  0  0
    1.4631   -0.5950    0.0000 H   0  0  0  0  0
    4.2690   -2.2150    0.0000 H   0  0  0  0  0
    1.4631   -2.2150    0.0000 H   0  0  0  0  0
    2.8660   -3.0250    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6  8  1  0  0  0
  6 14  1  0  0  0
  7  9  2  0  0  0
  7 15  1  0  0  0
  8 10  2  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
 10 18  1  0  0  0
M  END
>  <ID>
644

>  <ID_CPDBAS_original>
1134

>  <Chemical name>
1-Phenyl-2-thiourea

>  <CAS_RN>
103-85-5

>  <TD50_Rat>
NP

$$$$
5359509
 OpenBabel09110715422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.2327    0.0000 O   0  0  0  0  0
    2.8660   -0.2673    0.0000 N   0  0  0  0  0
    3.7321    0.2327    0.0000 N   0  0  0  0  0
    2.8660    1.7327    0.0000 C   0  0  0  0  0
    3.7321    1.2327    0.0000 C   0  0  0  0  0
    2.8660   -1.2673    0.0000 C   0  0  0  0  0
    4.5981    1.7327    0.0000 C   0  0  0  0  0
    4.5981    2.7327    0.0000 C   0  0  0  0  0
    3.7321   -1.7673    0.0000 C   0  0  0  0  0
    2.0000   -1.7673    0.0000 C   0  0  0  0  0
    5.4920    1.1980    0.0000 C   0  0  0  0  0
    5.4920    3.2673    0.0000 C   0  0  0  0  0
    3.7321   -2.7673    0.0000 C   0  0  0  0  0
    2.0000   -2.7673    0.0000 C   0  0  0  0  0
    6.3981    1.7119    0.0000 C   0  0  0  0  0
    6.3981    2.7535    0.0000 C   0  0  0  0  0
    2.8660   -3.2673    0.0000 C   0  0  0  0  0
    2.8660    2.7327    0.0000 C   0  0  0  0  0
    3.7321    3.2327    0.0000 C   0  0  0  0  0
    2.3291    0.0427    0.0000 H   0  0  0  0  0
    1.4631   -1.4573    0.0000 H   0  0  0  0  0
    4.2690   -1.4573    0.0000 H   0  0  0  0  0
    5.4848    0.5780    0.0000 H   0  0  0  0  0
    5.4848    3.8873    0.0000 H   0  0  0  0  0
    4.2690   -3.0773    0.0000 H   0  0  0  0  0
    1.4631   -3.0773    0.0000 H   0  0  0  0  0
    6.9338    1.3998    0.0000 H   0  0  0  0  0
    6.9338    3.0656    0.0000 H   0  0  0  0  0
    2.8660   -3.8873    0.0000 H   0  0  0  0  0
    2.3291    3.0427    0.0000 H   0  0  0  0  0
    3.7321    3.8527    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 20  1  0  0  0
  3  5  2  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  7  1  0  0  0
  6  9  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 11  2  0  0  0
  8 12  2  0  0  0
  8 19  1  0  0  0
  9 13  1  0  0  0
  9 22  1  0  0  0
 10 14  2  0  0  0
 10 21  1  0  0  0
 11 15  1  0  0  0
 11 23  1  0  0  0
 12 16  1  0  0  0
 12 24  1  0  0  0
 13 17  2  0  0  0
 13 25  1  0  0  0
 14 17  1  0  0  0
 14 26  1  0  0  0
 15 16  2  0  0  0
 15 27  1  0  0  0
 16 28  1  0  0  0
 17 29  1  0  0  0
 18 19  2  0  0  0
 18 30  1  0  0  0
 19 31  1  0  0  0
M  END
>  <ID>
645

>  <ID_CPDBAS_original>
1135

>  <Chemical name>
C.I Solvent yellow 14

>  <CAS_RN>
842-07-9

>  <TD50_Rat>
29.4

$$$$
4781
 OpenBabel09110715422D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.8479    1.3559    0.0000 O   0  0  0  0  0
    2.0000   -0.7132    0.0000 O   0  0  0  0  0
    4.5691   -0.4042    0.0000 N   0  0  0  0  0
    3.7601   -0.9920    0.0000 N   0  0  0  0  0
    3.0790    2.2694    0.0000 C   0  0  0  0  0
    2.4912    3.0784    0.0000 C   0  0  0  0  0
    2.6723    1.3559    0.0000 C   0  0  0  0  0
    2.8980    3.9920    0.0000 C   0  0  0  0  0
    3.2601    0.5469    0.0000 C   0  0  0  0  0
    4.2601    0.5469    0.0000 C   0  0  0  0  0
    2.9511   -0.4042    0.0000 C   0  0  0  0  0
    5.5201   -0.7132    0.0000 C   0  0  0  0  0
    3.7601   -1.9920    0.0000 C   0  0  0  0  0
    5.7281   -1.6914    0.0000 C   0  0  0  0  0
    6.2633   -0.0441    0.0000 C   0  0  0  0  0
    2.8940   -2.4920    0.0000 C   0  0  0  0  0
    4.6261   -2.4920    0.0000 C   0  0  0  0  0
    2.8940   -3.4920    0.0000 C   0  0  0  0  0
    7.2143   -0.3531    0.0000 C   0  0  0  0  0
    6.6791   -2.0004    0.0000 C   0  0  0  0  0
    4.6261   -3.4920    0.0000 C   0  0  0  0  0
    7.4223   -1.3312    0.0000 C   0  0  0  0  0
    3.7601   -3.9920    0.0000 C   0  0  0  0  0
    3.5097    2.7154    0.0000 H   0  0  0  0  0
    3.5930    1.9227    0.0000 H   0  0  0  0  0
    2.0606    2.6324    0.0000 H   0  0  0  0  0
    1.9772    3.4251    0.0000 H   0  0  0  0  0
    2.2416    0.9099    0.0000 H   0  0  0  0  0
    2.1583    1.7026    0.0000 H   0  0  0  0  0
    2.3316    4.2442    0.0000 H   0  0  0  0  0
    3.1502    4.5584    0.0000 H   0  0  0  0  0
    3.4644    3.7398    0.0000 H   0  0  0  0  0
    2.6477    0.4499    0.0000 H   0  0  0  0  0
    5.1630   -2.1820    0.0000 H   0  0  0  0  0
    2.3571   -2.1820    0.0000 H   0  0  0  0  0
    6.1344    0.5624    0.0000 H   0  0  0  0  0
    5.2673   -2.1062    0.0000 H   0  0  0  0  0
    2.3571   -3.8020    0.0000 H   0  0  0  0  0
    7.6751    0.0618    0.0000 H   0  0  0  0  0
    6.8080   -2.6068    0.0000 H   0  0  0  0  0
    5.1630   -3.8020    0.0000 H   0  0  0  0  0
    8.0119   -1.5228    0.0000 H   0  0  0  0  0
    3.7601   -4.6120    0.0000 H   0  0  0  0  0
  1 10  2  0  0  0
  2 11  2  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  3 12  1  0  0  0
  4 11  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6  8  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7  9  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 33  1  0  0  0
 12 14  1  0  0  0
 12 15  2  0  0  0
 13 16  1  0  0  0
 13 17  2  0  0  0
 14 20  2  0  0  0
 14 37  1  0  0  0
 15 19  1  0  0  0
 15 36  1  0  0  0
 16 18  2  0  0  0
 16 35  1  0  0  0
 17 21  1  0  0  0
 17 34  1  0  0  0
 18 23  1  0  0  0
 18 38  1  0  0  0
 19 22  2  0  0  0
 19 39  1  0  0  0
 20 22  1  0  0  0
 20 40  1  0  0  0
 21 23  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
M  END
>  <ID>
646

>  <ID_CPDBAS_original>
1136

>  <Chemical name>
Phenylbutazone

>  <CAS_RN>
50-33-9

>  <TD50_Rat>
1160

$$$$
7814
 OpenBabel09110715422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.8660   -2.0000    0.0000 N   0  0  0  0  0
    2.8660    2.0000    0.0000 N   0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    2.3291   -2.3100    0.0000 H   0  0  0  0  0
    3.4030   -2.3100    0.0000 H   0  0  0  0  0
    3.4030    2.3100    0.0000 H   0  0  0  0  0
    2.3291    2.3100    0.0000 H   0  0  0  0  0
    4.2690   -0.8100    0.0000 H   0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  2  4  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3  5  1  0  0  0
  3  7  2  0  0  0
  4  6  1  0  0  0
  4  8  2  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
M  END
>  <ID>
647

>  <ID_CPDBAS_original>
1138

>  <Chemical name>
1,4-Benzenediamine

>  <CAS_RN>
106-50-3

>  <TD50_Rat>
NP

$$$$
5284444
 OpenBabel09110715422D

 40 41  0  0  0  0  0  0  0  0999 V2000
    6.3301    0.9050    0.0000 O   0  0  0  0  0
    2.8660   -4.0950    0.0000 O   0  0  0  0  0
    4.5981   -5.0950    0.0000 O   0  0  0  0  0
    4.5981    0.9050    0.0000 O   0  0  0  0  0
    6.3301    1.9050    0.0000 C   0  0  0  0  0
    7.1962    2.4050    0.0000 C   0  0  0  0  0
    2.0000   -3.5950    0.0000 C   0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0
    5.4641   -0.5950    0.0000 C   0  0  0  0  0
    4.5981   -1.0950    0.0000 C   0  0  0  0  0
    3.7321   -3.5950    0.0000 C   0  0  0  0  0
    4.5981   -4.0950    0.0000 C   0  0  0  0  0
    7.1962    3.4050    0.0000 C   0  0  0  0  0
    4.5981   -2.0950    0.0000 C   0  0  0  0  0
    3.7321   -2.5950    0.0000 C   0  0  0  0  0
    5.4641   -3.5950    0.0000 C   0  0  0  0  0
    8.0622    3.9050    0.0000 C   0  0  0  0  0
    6.3301    3.9050    0.0000 C   0  0  0  0  0
    5.4641   -2.5950    0.0000 C   0  0  0  0  0
    8.0622    4.9050    0.0000 C   0  0  0  0  0
    6.3301    4.9050    0.0000 C   0  0  0  0  0
    7.1962    5.4050    0.0000 C   0  0  0  0  0
    5.1350   -5.4050    0.0000 H   0  0  0  0  0
    5.7195    1.7973    0.0000 H   0  0  0  0  0
    6.1181    2.4876    0.0000 H   0  0  0  0  0
    7.8067    2.5127    0.0000 H   0  0  0  0  0
    7.4082    1.8224    0.0000 H   0  0  0  0  0
    2.3100   -3.0581    0.0000 H   0  0  0  0  0
    1.6900   -4.1319    0.0000 H   0  0  0  0  0
    1.4631   -3.2850    0.0000 H   0  0  0  0  0
    6.0010   -0.9050    0.0000 H   0  0  0  0  0
    4.0611   -0.7850    0.0000 H   0  0  0  0  0
    3.1951   -2.2850    0.0000 H   0  0  0  0  0
    6.0010   -3.9050    0.0000 H   0  0  0  0  0
    5.7932    3.5950    0.0000 H   0  0  0  0  0
    8.5991    3.5950    0.0000 H   0  0  0  0  0
    6.0010   -2.2850    0.0000 H   0  0  0  0  0
    8.5991    5.2150    0.0000 H   0  0  0  0  0
    5.7932    5.2150    0.0000 H   0  0  0  0  0
    7.1962    6.0250    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  8  1  0  0  0
  2  7  1  0  0  0
  2 11  1  0  0  0
  3 12  1  0  0  0
  3 23  1  0  0  0
  4  8  2  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6 13  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 14  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 16  1  0  0  0
 13 17  1  0  0  0
 13 18  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 33  1  0  0  0
 16 19  2  0  0  0
 16 34  1  0  0  0
 17 20  2  0  0  0
 17 36  1  0  0  0
 18 21  1  0  0  0
 18 35  1  0  0  0
 19 37  1  0  0  0
 20 22  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
M  END
>  <ID>
648

>  <ID_CPDBAS_original>
1143

>  <Chemical name>
Phenylethyl-3-methylcaffeate

>  <CAS_RN>
71835-85-3

>  <TD50_Rat>
NP

$$$$
31217
 OpenBabel09110715422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.3170    0.0000 O   0  0  0  0  0
    3.2321    2.6830    0.0000 O   0  0  0  0  0
    3.7321    0.8170    0.0000 C   0  0  0  0  0
    3.7321    1.8170    0.0000 C   0  0  0  0  0
    4.2321    2.6830    0.0000 C   0  0  0  0  0
    2.8660   -0.6830    0.0000 C   0  0  0  0  0
    3.7321   -1.1830    0.0000 C   0  0  0  0  0
    2.0000   -1.1830    0.0000 C   0  0  0  0  0
    3.7321   -2.1830    0.0000 C   0  0  0  0  0
    2.0000   -2.1830    0.0000 C   0  0  0  0  0
    2.8660   -2.6830    0.0000 C   0  0  0  0  0
    3.9441    0.2344    0.0000 H   0  0  0  0  0
    4.3426    0.9246    0.0000 H   0  0  0  0  0
    3.1332    1.6565    0.0000 H   0  0  0  0  0
    4.8147    2.4710    0.0000 H   0  0  0  0  0
    4.3397    3.2936    0.0000 H   0  0  0  0  0
    4.2690   -0.8730    0.0000 H   0  0  0  0  0
    1.4631   -0.8730    0.0000 H   0  0  0  0  0
    4.2690   -2.4930    0.0000 H   0  0  0  0  0
    1.4631   -2.4930    0.0000 H   0  0  0  0  0
    2.8660   -3.3030    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  6  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7  9  1  0  0  0
  7 17  1  0  0  0
  8 10  2  0  0  0
  8 18  1  0  0  0
  9 11  2  0  0  0
  9 19  1  0  0  0
 10 11  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
M  END
>  <ID>
649

>  <ID_CPDBAS_original>
1145

>  <Chemical name>
Phenyl glycidyl ether

>  <CAS_RN>
122-60-1

>  <TD50_Rat>
44

$$$$
7017
 OpenBabel09110715422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.5000    0.0000 O   0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0
    3.4030    2.0000    0.0000 C   0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0
    4.2690    2.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0
    2.8660   -2.3100    0.0000 H   0  0  0  0  0
    5.6719   -0.6900    0.0000 H   0  0  0  0  0
    2.8660    0.6900    0.0000 H   0  0  0  0  0
    5.6719    0.6900    0.0000 H   0  0  0  0  0
    4.2690   -3.1200    0.0000 H   0  0  0  0  0
    5.6719   -2.3100    0.0000 H   0  0  0  0  0
    2.8660    2.3100    0.0000 H   0  0  0  0  0
    5.6719    2.3100    0.0000 H   0  0  0  0  0
    4.2690    3.1200    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2  5  2  0  0  0
  3  4  1  0  0  0
  3  6  2  0  0  0
  4  7  2  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  5 15  1  0  0  0
  6 10  1  0  0  0
  6 16  1  0  0  0
  7 11  1  0  0  0
  7 17  1  0  0  0
  8 12  2  0  0  0
  8 18  1  0  0  0
  9 10  2  0  0  0
  9 19  1  0  0  0
 10 20  1  0  0  0
 11 13  2  0  0  0
 11 21  1  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 13 23  1  0  0  0
M  END
>  <ID>
650

>  <ID_CPDBAS_original>
1151

>  <Chemical name>
o-Phenylphenol

>  <CAS_RN>
90-43-7

>  <TD50_Rat>
232

$$$$
6956
 OpenBabel09110715422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.2690    1.4400    0.0000 O   0  0  0  0  0
    3.4030    0.9400    0.0000 O   0  0  0  0  0
    2.5369   -0.5600    0.0000 N   0  0  0  0  0
    6.0010    1.4400    0.0000 N   0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0
    5.1350    0.9400    0.0000 C   0  0  0  0  0
    4.2690   -0.5600    0.0000 C   0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0
    4.2690   -1.5600    0.0000 C   0  0  0  0  0
    6.0010   -0.5600    0.0000 C   0  0  0  0  0
    6.0010   -1.5600    0.0000 C   0  0  0  0  0
    5.1350   -2.0600    0.0000 C   0  0  0  0  0
    2.0000   -0.2500    0.0000 H   0  0  0  0  0
    2.5369   -1.1800    0.0000 H   0  0  0  0  0
    6.0010    2.0600    0.0000 H   0  0  0  0  0
    6.5380    1.1300    0.0000 H   0  0  0  0  0
    3.7321   -1.8700    0.0000 H   0  0  0  0  0
    6.5380   -0.2500    0.0000 H   0  0  0  0  0
    5.1350   -2.6800    0.0000 H   0  0  0  0  0
    6.5380   -1.8700    0.0000 H   0  0  0  0  0
  1  6  2  0  0  0
  2  5  2  0  0  0
  3  5  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  6  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  7  1  0  0  0
  6  8  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  8 10  2  0  0  0
  9 12  1  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 11 12  2  0  0  0
 11 20  1  0  0  0
 12 19  1  0  0  0
M  END
>  <ID>
651

>  <ID_CPDBAS_original>
1158

>  <Chemical name>
Phthalamide

>  <CAS_RN>
88-96-0

>  <TD50_Rat>
NP

$$$$
6811
 OpenBabel09110715422D

 15 16  0  0  0  0  0  0  0  0999 V2000
    5.2619    0.0000    0.0000 O   0  0  0  0  0
    4.9889   -1.7553    0.0000 O   0  0  0  0  0
    4.9889    1.7553    0.0000 O   0  0  0  0  0
    4.6783   -0.8047    0.0000 C   0  0  0  0  0
    4.6783    0.8047    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  2  4  2  0  0  0
  3  5  2  0  0  0
  4  6  1  0  0  0
  5  7  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  7  9  2  0  0  0
  8 10  1  0  0  0
  8 12  1  0  0  0
  9 11  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 15  1  0  0  0
M  END
>  <ID>
652

>  <ID_CPDBAS_original>
1159

>  <Chemical name>
Phthalic anhydride

>  <CAS_RN>
85-44-9

>  <TD50_Rat>
NP

$$$$
15965
 OpenBabel09110715422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.3301   -1.0000    0.0000 Cl  0  0  0  0  0
    6.3301    1.0000    0.0000 Cl  0  0  0  0  0
    2.8660    1.0000    0.0000 Cl  0  0  0  0  0
    2.8660   -2.0000    0.0000 O   0  0  0  0  0
    2.0000   -0.5000    0.0000 O   0  0  0  0  0
    4.5981    2.0000    0.0000 N   0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0
    2.3291   -2.3100    0.0000 H   0  0  0  0  0
    5.1350    2.3100    0.0000 H   0  0  0  0  0
    4.0611    2.3100    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  2 11  1  0  0  0
  3 12  1  0  0  0
  4  8  1  0  0  0
  4 14  1  0  0  0
  5  8  2  0  0  0
  6 13  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7  9  1  0  0  0
  7 10  2  0  0  0
  8 10  1  0  0  0
  9 11  2  0  0  0
 10 12  1  0  0  0
 11 13  1  0  0  0
 12 13  2  0  0  0
M  END
>  <ID>
653

>  <ID_CPDBAS_original>
1160

>  <Chemical name>
Picloram, technical grade

>  <CAS_RN>
1918-02-1

>  <TD50_Rat>
NP

$$$$
5910
 OpenBabel09110715422D

 31 32  0  0  0  0  0  0  0  0999 V2000
    5.0032   -1.7161    0.0000 O   0  0  0  0  0
    3.4154   -2.5251    0.0000 O   0  0  0  0  0
    6.2828    0.9160    0.0000 N   0  0  0  0  0
    6.4519    2.5251    0.0000 N   0  0  0  0  0
    2.7431   -0.4561    0.0000 C   0  0  0  0  0
    4.5032    0.8227    0.0000 C   0  0  0  0  0
    6.4907   -0.0622    0.0000 C   0  0  0  0  0
    2.0000   -1.1252    0.0000 C   0  0  0  0  0
    4.5032   -0.1773    0.0000 C   0  0  0  0  0
    3.6942   -0.7651    0.0000 C   0  0  0  0  0
    5.3122   -0.7651    0.0000 C   0  0  0  0  0
    4.0032   -1.7161    0.0000 C   0  0  0  0  0
    5.3692    1.3227    0.0000 C   0  0  0  0  0
    6.9519    1.6591    0.0000 C   0  0  0  0  0
    5.4738    2.3172    0.0000 C   0  0  0  0  0
    2.2546   -0.0743    0.0000 H   0  0  0  0  0
    3.0342    0.0914    0.0000 H   0  0  0  0  0
    3.8926    0.7151    0.0000 H   0  0  0  0  0
    4.2912    1.4053    0.0000 H   0  0  0  0  0
    5.8842   -0.1911    0.0000 H   0  0  0  0  0
    6.6196   -0.6686    0.0000 H   0  0  0  0  0
    7.0972    0.0667    0.0000 H   0  0  0  0  0
    2.4149   -1.5859    0.0000 H   0  0  0  0  0
    1.5393   -1.5400    0.0000 H   0  0  0  0  0
    1.5851   -0.6644    0.0000 H   0  0  0  0  0
    3.9508    0.1042    0.0000 H   0  0  0  0  0
    3.5972   -0.1527    0.0000 H   0  0  0  0  0
    5.8786   -1.0172    0.0000 H   0  0  0  0  0
    5.6222   -0.2281    0.0000 H   0  0  0  0  0
    7.5685    1.5943    0.0000 H   0  0  0  0  0
    5.0130    2.7321    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  1 12  1  0  0  0
  2 12  2  0  0  0
  3  7  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4 14  2  0  0  0
  4 15  1  0  0  0
  5  8  1  0  0  0
 10  5  1  1  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  9  6  1  1  0  0
  6 13  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 26  1  0  0  0
 10 12  1  0  0  0
 10 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 13 15  2  0  0  0
 14 30  1  0  0  0
 15 31  1  0  0  0
M  END
>  <ID>
654

>  <ID_CPDBAS_original>
1162

>  <Chemical name>
Pilocarpine

>  <CAS_RN>
92-13-7

>  <TD50_Rat>
NP

$$$$
5284447
 OpenBabel09110715422D

 94 97  0  0  0  0  0  0  0  0999 V2000
    5.5768    2.7388    0.0000 O   0  0  0  0  0
    8.9252   -0.9610    0.0000 O   0  0  0  0  0
    6.0944    4.6706    0.0000 O   0  0  0  0  0
    2.7484    5.5672    0.0000 O   0  0  0  0  0
    9.7912    1.5390    0.0000 O   0  0  0  0  0
    6.0592   -0.4610    0.0000 O   0  0  0  0  0
    8.9252    3.0390    0.0000 O   0  0  0  0  0
    3.9038    3.1870    0.0000 O   0  0  0  0  0
    7.1931    0.0390    0.0000 O   0  0  0  0  0
    5.5587   -3.0589    0.0000 O   0  0  0  0  0
    4.5592   -4.7912    0.0000 O   0  0  0  0  0
    7.1931    3.0390    0.0000 O   0  0  0  0  0
    4.5592   -6.5232    0.0000 O   0  0  0  0  0
    4.6802    6.0848    0.0000 N   0  0  0  0  0
    2.2307    3.6353    0.0000 C   0  0  0  0  0
    5.2328   -4.9100    0.0000 C   0  0  0  0  0
    8.0592   -0.4610    0.0000 C   0  0  0  0  0
    4.8697    3.4459    0.0000 C   0  0  0  0  0
    3.1967    3.8941    0.0000 C   0  0  0  0  0
    5.0592   -3.9251    0.0000 C   0  0  0  0  0
    5.1285    4.4118    0.0000 C   0  0  0  0  0
    3.4555    4.8601    0.0000 C   0  0  0  0  0
    8.9252    1.0390    0.0000 C   0  0  0  0  0
    6.5592   -1.3271    0.0000 C   0  0  0  0  0
    6.5592   -3.0591    0.0000 C   0  0  0  0  0
    7.1931    1.0390    0.0000 C   0  0  0  0  0
    4.4214    5.1189    0.0000 C   0  0  0  0  0
    8.0592    1.5390    0.0000 C   0  0  0  0  0
    5.3180    1.7728    0.0000 C   0  0  0  0  0
    6.0592   -3.9251    0.0000 C   0  0  0  0  0
    8.9252    0.0390    0.0000 C   0  0  0  0  0
    7.5592   -1.3271    0.0000 C   0  0  0  0  0
    6.0592   -2.1931    0.0000 C   0  0  0  0  0
    6.1931    1.0390    0.0000 C   0  0  0  0  0
    4.1931   -3.4251    0.0000 C   0  0  0  0  0
    8.0592    2.5390    0.0000 C   0  0  0  0  0
    5.0592   -5.6572    0.0000 C   0  0  0  0  0
    6.5592   -4.7912    0.0000 C   0  0  0  0  0
    4.3521    1.5140    0.0000 C   0  0  0  0  0
    4.1931   -2.4251    0.0000 C   0  0  0  0  0
    6.0592   -5.6572    0.0000 C   0  0  0  0  0
    3.4860    2.0140    0.0000 C   0  0  0  0  0
    3.4860   -1.7180    0.0000 C   0  0  0  0  0
    2.6200    1.5140    0.0000 C   0  0  0  0  0
    3.4860   -0.7180    0.0000 C   0  0  0  0  0
    3.1200    0.6480    0.0000 C   0  0  0  0  0
    2.6200   -0.2180    0.0000 C   0  0  0  0  0
    8.9252   -1.5810    0.0000 H   0  0  0  0  0
    6.2549    5.2695    0.0000 H   0  0  0  0  0
    2.1495    5.4067    0.0000 H   0  0  0  0  0
   10.3281    1.2290    0.0000 H   0  0  0  0  0
    5.4392   -0.4610    0.0000 H   0  0  0  0  0
    8.9252    3.6590    0.0000 H   0  0  0  0  0
    5.2791    6.2453    0.0000 H   0  0  0  0  0
    4.2418    6.5232    0.0000 H   0  0  0  0  0
    2.3912    3.0365    0.0000 H   0  0  0  0  0
    1.6319    3.4749    0.0000 H   0  0  0  0  0
    2.0703    4.2342    0.0000 H   0  0  0  0  0
    5.8434   -4.8023    0.0000 H   0  0  0  0  0
    5.3405   -5.5205    0.0000 H   0  0  0  0  0
    4.6222   -5.0176    0.0000 H   0  0  0  0  0
    5.4686    3.6063    0.0000 H   0  0  0  0  0
    3.0362    3.2953    0.0000 H   0  0  0  0  0
    5.5670   -3.5695    0.0000 H   0  0  0  0  0
    5.5669    3.9734    0.0000 H   0  0  0  0  0
    3.6159    5.4589    0.0000 H   0  0  0  0  0
    9.4621    0.7290    0.0000 H   0  0  0  0  0
    5.9392   -1.3271    0.0000 H   0  0  0  0  0
    7.1792   -3.0593    0.0000 H   0  0  0  0  0
    7.8860    0.6390    0.0000 H   0  0  0  0  0
    3.9830    5.5573    0.0000 H   0  0  0  0  0
    7.5222    1.8490    0.0000 H   0  0  0  0  0
    4.8796    2.2112    0.0000 H   0  0  0  0  0
    5.9515   -4.5357    0.0000 H   0  0  0  0  0
    9.5358    0.1466    0.0000 H   0  0  0  0  0
    9.1372   -0.5437    0.0000 H   0  0  0  0  0
    7.4515   -1.9377    0.0000 H   0  0  0  0  0
    8.1418   -1.5391    0.0000 H   0  0  0  0  0
    5.5842   -2.5916    0.0000 H   0  0  0  0  0
    5.5842   -1.7946    0.0000 H   0  0  0  0  0
    6.3710    0.4450    0.0000 H   0  0  0  0  0
    5.6752    0.6981    0.0000 H   0  0  0  0  0
    3.5826   -3.3175    0.0000 H   0  0  0  0  0
    3.9811   -4.0078    0.0000 H   0  0  0  0  0
    7.1792   -4.7912    0.0000 H   0  0  0  0  0
    4.3521    0.8940    0.0000 H   0  0  0  0  0
    4.7301   -2.1151    0.0000 H   0  0  0  0  0
    6.3692   -6.1941    0.0000 H   0  0  0  0  0
    3.4860    2.6340    0.0000 H   0  0  0  0  0
    2.9491   -2.0280    0.0000 H   0  0  0  0  0
    2.0831    1.8240    0.0000 H   0  0  0  0  0
    4.0230   -0.4080    0.0000 H   0  0  0  0  0
    3.7400    0.6480    0.0000 H   0  0  0  0  0
    2.0000   -0.2180    0.0000 H   0  0  0  0  0
 18  1  1  6  0  0
 29  1  1  6  0  0
 17  2  1  6  0  0
  2 48  1  0  0  0
 21  3  1  6  0  0
  3 49  1  0  0  0
 22  4  1  1  0  0
  4 50  1  0  0  0
 23  5  1  1  0  0
  5 51  1  0  0  0
 24  6  1  6  0  0
  6 52  1  0  0  0
  7 36  1  0  0  0
  7 53  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  9 17  1  0  0  0
  9 26  1  0  0  0
 25 10  1  1  0  0
 30 10  1  1  0  0
 11 20  1  0  0  0
 11 37  1  0  0  0
 12 36  2  0  0  0
 13 37  2  0  0  0
 27 14  1  6  0  0
 14 54  1  0  0  0
 14 55  1  0  0  0
 19 15  1  6  0  0
 15 56  1  0  0  0
 15 57  1  0  0  0
 15 58  1  0  0  0
 20 16  1  1  0  0
 16 59  1  0  0  0
 16 60  1  0  0  0
 16 61  1  0  0  0
 17 31  1  0  0  0
 17 32  1  0  0  0
 18 21  1  0  0  0
 18 62  1  0  0  0
 19 22  1  0  0  0
 19 63  1  0  0  0
 20 35  1  0  0  0
 20 64  1  0  0  0
 21 27  1  0  0  0
 21 65  1  0  0  0
 22 27  1  0  0  0
 22 66  1  0  0  0
 23 28  1  0  0  0
 23 31  1  0  0  0
 23 67  1  0  0  0
 24 32  1  0  0  0
 24 33  1  0  0  0
 24 68  1  0  0  0
 25 30  1  0  0  0
 25 33  1  0  0  0
 25 69  1  0  0  0
 26 28  1  0  0  0
 26 34  1  0  0  0
 26 70  1  6  0  0
 27 71  1  0  0  0
 28 36  1  6  0  0
 28 72  1  0  0  0
 29 34  1  0  0  0
 29 39  1  0  0  0
 29 73  1  0  0  0
 30 38  1  0  0  0
 30 74  1  0  0  0
 31 75  1  0  0  0
 31 76  1  0  0  0
 32 77  1  0  0  0
 32 78  1  0  0  0
 33 79  1  0  0  0
 33 80  1  0  0  0
 34 81  1  0  0  0
 34 82  1  0  0  0
 35 40  1  0  0  0
 35 83  1  0  0  0
 35 84  1  0  0  0
 37 41  1  0  0  0
 38 41  2  0  0  0
 38 85  1  0  0  0
 39 42  2  0  0  0
 39 86  1  0  0  0
 40 43  2  0  0  0
 40 87  1  0  0  0
 41 88  1  0  0  0
 42 44  1  0  0  0
 42 89  1  0  0  0
 43 45  1  0  0  0
 43 90  1  0  0  0
 44 46  2  0  0  0
 44 91  1  0  0  0
 45 47  2  0  0  0
 45 92  1  0  0  0
 46 47  1  0  0  0
 46 93  1  0  0  0
 47 94  1  0  0  0
M  END
>  <ID>
655

>  <ID_CPDBAS_original>
1163

>  <Chemical name>
Pimaricin

>  <CAS_RN>
7681-93-8

>  <TD50_Rat>
NP

$$$$
4837
 OpenBabel09110715422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.8660   -1.0000    0.0000 N   0  0  0  0  0
    2.8660    1.0000    0.0000 N   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0
    4.3426    0.3923    0.0000 H   0  0  0  0  0
    3.9441    1.0826    0.0000 H   0  0  0  0  0
    3.9441   -1.0826    0.0000 H   0  0  0  0  0
    4.3426   -0.3923    0.0000 H   0  0  0  0  0
    1.3894   -0.3923    0.0000 H   0  0  0  0  0
    1.7879   -1.0826    0.0000 H   0  0  0  0  0
    1.7879    1.0826    0.0000 H   0  0  0  0  0
    1.3894    0.3923    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  1  7  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
M  END
>  <ID>
656

>  <ID_CPDBAS_original>
1164

>  <Chemical name>
Piperazine

>  <CAS_RN>
110-85-0

>  <TD50_Rat>
NP

$$$$
8082
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.6900    0.0000 N   0  0  0  0  0
    2.0000   -0.1900    0.0000 C   0  0  0  0  0
    3.7321   -0.1900    0.0000 C   0  0  0  0  0
    2.0000    0.8100    0.0000 C   0  0  0  0  0
    3.7321    0.8100    0.0000 C   0  0  0  0  0
    2.8660    1.3100    0.0000 C   0  0  0  0  0
    2.8660   -1.3100    0.0000 H   0  0  0  0  0
    1.7879   -0.7726    0.0000 H   0  0  0  0  0
    3.9441   -0.7726    0.0000 H   0  0  0  0  0
    4.3426   -0.0823    0.0000 H   0  0  0  0  0
    1.3894   -0.0823    0.0000 H   0  0  0  0  0
    1.7879    1.3926    0.0000 H   0  0  0  0  0
    1.3894    0.7023    0.0000 H   0  0  0  0  0
    4.3426    0.7023    0.0000 H   0  0  0  0  0
    3.9441    1.3926    0.0000 H   0  0  0  0  0
    3.2646    1.7849    0.0000 H   0  0  0  0  0
    2.4675    1.7849    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  7  1  0  0  0
  2  4  1  0  0  0
  2  8  1  0  0  0
  2 11  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  4  6  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
M  END
>  <ID>
657

>  <ID_CPDBAS_original>
1165

>  <Chemical name>
Piperidine

>  <CAS_RN>
110-89-4

>  <TD50_Rat>
NP

$$$$
5794
 OpenBabel09110715422D

 54 55  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.5000    0.0000 O   0  0  0  0  0
    3.7321    3.0000    0.0000 O   0  0  0  0  0
    6.3301   -1.5000    0.0000 O   0  0  0  0  0
    9.8744   -2.6953    0.0000 O   0  0  0  0  0
    9.8744   -4.3047    0.0000 O   0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0
    3.7321    2.0000    0.0000 C   0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0
    2.8660    4.5000    0.0000 C   0  0  0  0  0
    2.0000    5.0000    0.0000 C   0  0  0  0  0
    6.3301   -5.5000    0.0000 C   0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0
    6.3301   -4.5000    0.0000 C   0  0  0  0  0
    2.0000    6.0000    0.0000 C   0  0  0  0  0
    5.4641   -6.0000    0.0000 C   0  0  0  0  0
   10.4580   -3.5000    0.0000 C   0  0  0  0  0
    8.9282   -3.0000    0.0000 C   0  0  0  0  0
    8.9282   -4.0000    0.0000 C   0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0
    8.0622   -4.5000    0.0000 C   0  0  0  0  0
    5.2087    1.3923    0.0000 H   0  0  0  0  0
    4.8101    2.0826    0.0000 H   0  0  0  0  0
    3.1215    2.1077    0.0000 H   0  0  0  0  0
    3.5200    1.4174    0.0000 H   0  0  0  0  0
    6.0747   -0.1077    0.0000 H   0  0  0  0  0
    5.6762    0.5826    0.0000 H   0  0  0  0  0
    4.8535   -0.8923    0.0000 H   0  0  0  0  0
    5.2520   -1.5826    0.0000 H   0  0  0  0  0
    2.6540    2.9174    0.0000 H   0  0  0  0  0
    2.2554    3.6077    0.0000 H   0  0  0  0  0
    3.4766    4.3923    0.0000 H   0  0  0  0  0
    3.0781    5.0826    0.0000 H   0  0  0  0  0
    1.3894    5.1077    0.0000 H   0  0  0  0  0
    1.7879    4.4174    0.0000 H   0  0  0  0  0
    6.5422   -6.0826    0.0000 H   0  0  0  0  0
    6.9407   -5.3923    0.0000 H   0  0  0  0  0
    5.7195   -2.3923    0.0000 H   0  0  0  0  0
    6.1181   -3.0826    0.0000 H   0  0  0  0  0
    5.7195   -4.6077    0.0000 H   0  0  0  0  0
    6.1181   -3.9174    0.0000 H   0  0  0  0  0
    1.3800    6.0000    0.0000 H   0  0  0  0  0
    2.0000    6.6200    0.0000 H   0  0  0  0  0
    2.6200    6.0000    0.0000 H   0  0  0  0  0
    5.7741   -6.5369    0.0000 H   0  0  0  0  0
    4.9272   -6.3100    0.0000 H   0  0  0  0  0
    5.1541   -5.4631    0.0000 H   0  0  0  0  0
   10.9189   -3.0853    0.0000 H   0  0  0  0  0
   10.9189   -3.9147    0.0000 H   0  0  0  0  0
    8.0622   -1.8800    0.0000 H   0  0  0  0  0
    8.0622   -5.1200    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1  8  1  0  0  0
  2  7  1  0  0  0
  2 10  1  0  0  0
  3  9  1  0  0  0
  3 14  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5 18  1  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 16  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 15  1  0  0  0
 13 17  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 21  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 22  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 22 24  2  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
M  END
>  <ID>
658

>  <ID_CPDBAS_original>
1166

>  <Chemical name>
Piperonyl butoxide

>  <CAS_RN>
51-03-6

>  <TD50_Rat>
633

$$$$
8442
 OpenBabel09110715422D

 50 51  0  0  0  0  0  0  0  0999 V2000
    8.9282    0.5000    0.0000 S   0  0  0  0  0
   14.2045    0.3047    0.0000 O   0  0  0  0  0
   14.2045   -1.3047    0.0000 O   0  0  0  0  0
    8.9282    1.5000    0.0000 O   0  0  0  0  0
    9.7942    0.0000    0.0000 C   0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0
   10.6603    0.5000    0.0000 C   0  0  0  0  0
    9.7942   -1.0000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
   14.7882   -0.5000    0.0000 C   0  0  0  0  0
   13.2583    0.0000    0.0000 C   0  0  0  0  0
   13.2583   -1.0000    0.0000 C   0  0  0  0  0
   11.5263    0.0000    0.0000 C   0  0  0  0  0
   12.3923    0.5000    0.0000 C   0  0  0  0  0
   12.3923   -1.5000    0.0000 C   0  0  0  0  0
   11.5263   -1.0000    0.0000 C   0  0  0  0  0
    9.2573   -0.3100    0.0000 H   0  0  0  0  0
    8.4607   -0.4749    0.0000 H   0  0  0  0  0
    7.6636   -0.4749    0.0000 H   0  0  0  0  0
    6.7976    0.9749    0.0000 H   0  0  0  0  0
    7.5947    0.9749    0.0000 H   0  0  0  0  0
    6.7287   -0.4749    0.0000 H   0  0  0  0  0
    5.9316   -0.4749    0.0000 H   0  0  0  0  0
    5.0656    0.9749    0.0000 H   0  0  0  0  0
    5.8626    0.9749    0.0000 H   0  0  0  0  0
    4.9966   -0.4749    0.0000 H   0  0  0  0  0
    4.1995   -0.4749    0.0000 H   0  0  0  0  0
    3.3335    0.9749    0.0000 H   0  0  0  0  0
    4.1306    0.9749    0.0000 H   0  0  0  0  0
    3.2646   -0.4749    0.0000 H   0  0  0  0  0
    2.4675   -0.4749    0.0000 H   0  0  0  0  0
   11.0588    0.9749    0.0000 H   0  0  0  0  0
   10.2617    0.9749    0.0000 H   0  0  0  0  0
   10.4142   -1.0000    0.0000 H   0  0  0  0  0
    9.7942   -1.6200    0.0000 H   0  0  0  0  0
    9.1742   -1.0000    0.0000 H   0  0  0  0  0
    2.3100    1.0369    0.0000 H   0  0  0  0  0
    1.6900   -0.0369    0.0000 H   0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0
   15.2490   -0.0853    0.0000 H   0  0  0  0  0
   15.2490   -0.9147    0.0000 H   0  0  0  0  0
   12.3923    1.1200    0.0000 H   0  0  0  0  0
   12.3923   -2.1200    0.0000 H   0  0  0  0  0
   10.9893   -1.3100    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  1  5  1  0  0  0
  1  6  1  0  0  0
  2 16  1  0  0  0
  2 17  1  0  0  0
  3 16  1  0  0  0
  3 18  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 15  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 19  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 20  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 22  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
M  END
>  <ID>
659

>  <ID_CPDBAS_original>
1168

>  <Chemical name>
Piperonyl sulfoxide

>  <CAS_RN>
120-62-7

>  <TD50_Rat>
NP

$$$$
5280452
 OpenBabel09110715422D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.1962   -1.3170    0.0000 S   0  0  0  0  0
    5.4641    1.6830    0.0000 O   0  0  0  0  0
    7.6962   -2.1830    0.0000 O   0  0  0  0  0
    6.6962   -2.1830    0.0000 O   0  0  0  0  0
    7.1962    1.6830    0.0000 O   0  0  0  0  0
    4.5981    0.1830    0.0000 N   0  0  0  0  0
    6.3301   -0.8170    0.0000 N   0  0  0  0  0
    2.8660    0.1830    0.0000 N   0  0  0  0  0
    5.4641   -1.3170    0.0000 C   0  0  0  0  0
    5.4641    0.6830    0.0000 C   0  0  0  0  0
    6.3301    0.1830    0.0000 C   0  0  0  0  0
    7.1962    0.6830    0.0000 C   0  0  0  0  0
    3.7321    0.6830    0.0000 C   0  0  0  0  0
    8.0622   -0.8170    0.0000 C   0  0  0  0  0
    8.0622    0.1830    0.0000 C   0  0  0  0  0
    2.0000    0.6830    0.0000 C   0  0  0  0  0
    3.7321    1.6830    0.0000 C   0  0  0  0  0
    8.9561   -1.3516    0.0000 C   0  0  0  0  0
    8.9561    0.7177    0.0000 C   0  0  0  0  0
    2.0000    1.6830    0.0000 C   0  0  0  0  0
    2.8660    2.1830    0.0000 C   0  0  0  0  0
    9.8622   -0.8378    0.0000 C   0  0  0  0  0
    9.8622    0.2038    0.0000 C   0  0  0  0  0
    6.0010    1.9930    0.0000 H   0  0  0  0  0
    4.5981   -0.4370    0.0000 H   0  0  0  0  0
    4.9272   -1.6270    0.0000 H   0  0  0  0  0
    5.7741   -1.8539    0.0000 H   0  0  0  0  0
    5.1541   -0.7801    0.0000 H   0  0  0  0  0
    1.4631    0.3730    0.0000 H   0  0  0  0  0
    4.2690    1.9930    0.0000 H   0  0  0  0  0
    8.9490   -1.9716    0.0000 H   0  0  0  0  0
    8.9490    1.3376    0.0000 H   0  0  0  0  0
    1.4631    1.9930    0.0000 H   0  0  0  0  0
    2.8660    2.8030    0.0000 H   0  0  0  0  0
   10.3979   -1.1499    0.0000 H   0  0  0  0  0
   10.3979    0.5159    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  1  4  2  0  0  0
  1  7  1  0  0  0
  1 14  1  0  0  0
  2 10  1  0  0  0
  2 24  1  0  0  0
  5 12  2  0  0  0
  6 10  1  0  0  0
  6 13  1  0  0  0
  6 25  1  0  0  0
  7  9  1  0  0  0
  7 11  1  0  0  0
  8 13  1  0  0  0
  8 16  2  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 15  1  0  0  0
 13 17  2  0  0  0
 14 15  1  0  0  0
 14 18  2  0  0  0
 15 19  2  0  0  0
 16 20  1  0  0  0
 16 29  1  0  0  0
 17 21  1  0  0  0
 17 30  1  0  0  0
 18 22  1  0  0  0
 18 31  1  0  0  0
 19 23  1  0  0  0
 19 32  1  0  0  0
 20 21  2  0  0  0
 20 33  1  0  0  0
 21 34  1  0  0  0
 22 23  2  0  0  0
 22 35  1  0  0  0
 23 36  1  0  0  0
M  END
>  <ID>
660

>  <ID_CPDBAS_original>
1170

>  <Chemical name>
Piroxicam

>  <CAS_RN>
36322-90-4

>  <TD50_Rat>
NP

$$$$
16059
 OpenBabel09110715422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.6464    0.0000 O   0  0  0  0  0
    3.7071   -1.3536    0.0000 O   0  0  0  0  0
    4.0000    0.3536    0.0000 C   0  0  0  0  0
    3.0000    1.3536    0.0000 C   0  0  0  0  0
    3.0000    0.3536    0.0000 C   0  0  0  0  0
    2.0000    0.3536    0.0000 C   0  0  0  0  0
    3.0000   -0.6464    0.0000 C   0  0  0  0  0
    4.0000   -0.2664    0.0000 H   0  0  0  0  0
    4.6200    0.3536    0.0000 H   0  0  0  0  0
    4.0000    0.9736    0.0000 H   0  0  0  0  0
    3.6200    1.3536    0.0000 H   0  0  0  0  0
    3.0000    1.9736    0.0000 H   0  0  0  0  0
    2.3800    1.3536    0.0000 H   0  0  0  0  0
    2.0000    0.9736    0.0000 H   0  0  0  0  0
    1.3800    0.3536    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  2  7  2  0  0  0
  3  5  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
M  END
>  <ID>
661

>  <ID_CPDBAS_original>
1171

>  <Chemical name>
Pivalolactone

>  <CAS_RN>
1955-45-9

>  <TD50_Rat>
211

$$$$
4883
 OpenBabel09110715422D

 41 41  0  0  0  0  0  0  0  0999 V2000
    5.4641   -0.5000    0.0000 O   0  0  0  0  0
    5.4641   -2.5000    0.0000 O   0  0  0  0  0
    7.1962    3.5000    0.0000 O   0  0  0  0  0
    3.7321   -3.5000    0.0000 N   0  0  0  0  0
    5.4641    3.5000    0.0000 N   0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0
    3.7321   -2.5000    0.0000 C   0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0
    6.3301    5.0000    0.0000 C   0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0
    5.4641   -3.1200    0.0000 H   0  0  0  0  0
    4.2690   -3.8100    0.0000 H   0  0  0  0  0
    4.9272    3.8100    0.0000 H   0  0  0  0  0
    4.5981   -2.6200    0.0000 H   0  0  0  0  0
    2.8660   -3.3800    0.0000 H   0  0  0  0  0
    3.9875   -1.1077    0.0000 H   0  0  0  0  0
    4.3860   -0.4174    0.0000 H   0  0  0  0  0
    3.1215   -2.6077    0.0000 H   0  0  0  0  0
    3.5200   -1.9174    0.0000 H   0  0  0  0  0
    2.2460   -5.0000    0.0000 H   0  0  0  0  0
    1.6900   -4.0369    0.0000 H   0  0  0  0  0
    1.4631   -3.1900    0.0000 H   0  0  0  0  0
    2.3100   -2.9631    0.0000 H   0  0  0  0  0
    3.4860   -5.0000    0.0000 H   0  0  0  0  0
    2.8660   -5.6200    0.0000 H   0  0  0  0  0
    5.7101    5.0000    0.0000 H   0  0  0  0  0
    6.3301    5.6200    0.0000 H   0  0  0  0  0
    6.9501    5.0000    0.0000 H   0  0  0  0  0
    4.0611    0.6900    0.0000 H   0  0  0  0  0
    6.8671    0.6900    0.0000 H   0  0  0  0  0
    6.8671    2.3100    0.0000 H   0  0  0  0  0
    4.0611    2.3100    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 14  1  0  0  0
  2  6  1  0  0  0
  2 20  1  0  0  0
  3 13  2  0  0  0
  4  7  1  0  0  0
  4  9  1  0  0  0
  4 21  1  0  0  0
  5 13  1  0  0  0
  5 15  1  0  0  0
  5 22  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
  6 23  1  0  0  0
  7 10  1  0  0  0
  7 11  1  0  0  0
  7 24  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 29  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 14 16  2  0  0  0
 14 17  1  0  0  0
 15 18  2  0  0  0
 15 19  1  0  0  0
 16 18  1  0  0  0
 16 39  1  0  0  0
 17 19  2  0  0  0
 17 38  1  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
M  END
>  <ID>
662

>  <ID_CPDBAS_original>
1179

>  <Chemical name>
Practolol

>  <CAS_RN>
6673-35-4

>  <TD50_Rat>
NP

$$$$
4890
 OpenBabel09110715422D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.4426   -3.0948    0.0000 Cl  0  0  0  0  0
    4.1923    2.6245    0.0000 O   0  0  0  0  0
    4.0027    0.9417    0.0000 N   0  0  0  0  0
    6.2497    0.9417    0.0000 N   0  0  0  0  0
    3.0278    1.1643    0.0000 C   0  0  0  0  0
    2.7331    2.1198    0.0000 C   0  0  0  0  0
    2.9556    3.0948    0.0000 C   0  0  0  0  0
    2.0000    2.8000    0.0000 C   0  0  0  0  0
    5.6262    1.7236    0.0000 C   0  0  0  0  0
    4.6262    1.7236    0.0000 C   0  0  0  0  0
    6.0272   -0.0332    0.0000 C   0  0  0  0  0
    4.3640   -2.0979    0.0000 C   0  0  0  0  0
    4.2253   -0.0332    0.0000 C   0  0  0  0  0
    5.1262   -0.4671    0.0000 C   0  0  0  0  0
    6.8090   -0.6567    0.0000 C   0  0  0  0  0
    5.2201   -1.5045    0.0000 C   0  0  0  0  0
    3.4255   -1.6459    0.0000 C   0  0  0  0  0
    3.3557   -0.6066    0.0000 C   0  0  0  0  0
    6.6600   -1.6455    0.0000 C   0  0  0  0  0
    7.7399   -0.2913    0.0000 C   0  0  0  0  0
    8.5217   -0.9148    0.0000 C   0  0  0  0  0
    7.4418   -2.2690    0.0000 C   0  0  0  0  0
    8.3727   -1.9037    0.0000 C   0  0  0  0  0
    2.9969    0.5450    0.0000 H   0  0  0  0  0
    2.4126    1.0872    0.0000 H   0  0  0  0  0
    2.2081    1.7900    0.0000 H   0  0  0  0  0
    3.5748    3.0639    0.0000 H   0  0  0  0  0
    2.8785    3.7100    0.0000 H   0  0  0  0  0
    1.7171    3.3517    0.0000 H   0  0  0  0  0
    1.5058    2.4256    0.0000 H   0  0  0  0  0
    6.1848    1.9926    0.0000 H   0  0  0  0  0
    5.4883    2.3280    0.0000 H   0  0  0  0  0
    5.7817   -1.7670    0.0000 H   0  0  0  0  0
    2.9119   -1.9932    0.0000 H   0  0  0  0  0
    2.8002   -0.3312    0.0000 H   0  0  0  0  0
    7.8323    0.3217    0.0000 H   0  0  0  0  0
    6.0828   -1.8720    0.0000 H   0  0  0  0  0
    7.3494   -2.8821    0.0000 H   0  0  0  0  0
    9.0989   -0.6883    0.0000 H   0  0  0  0  0
    8.8574   -2.2902    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  2 10  2  0  0  0
  3  5  1  0  0  0
  3 10  1  0  0  0
  3 13  1  0  0  0
  4  9  1  0  0  0
  4 11  2  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 11 14  1  0  0  0
 11 15  1  0  0  0
 12 16  2  0  0  0
 12 17  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 16  1  0  0  0
 15 19  1  0  0  0
 15 20  2  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
 19 22  2  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 21 23  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 23 40  1  0  0  0
M  END
>  <ID>
663

>  <ID_CPDBAS_original>
1181

>  <Chemical name>
Prazepam

>  <CAS_RN>
2955-38-6

>  <TD50_Rat>
NP

$$$$
4891
 OpenBabel09110715422D

 47 50  0  0  0  0  0  0  0  0999 V2000
    4.6077    1.7568    0.0000 O   0  0  0  0  0
    6.3856   -2.3019    0.0000 O   0  0  0  0  0
    5.4679    0.2535    0.0000 N   0  0  0  0  0
    7.2679   -0.7673    0.0000 N   0  0  0  0  0
    3.7359    0.2602    0.0000 C   0  0  0  0  0
    7.2679    0.2327    0.0000 C   0  0  0  0  0
    6.3740    0.7673    0.0000 C   0  0  0  0  0
    8.1340   -1.2673    0.0000 C   0  0  0  0  0
    3.7320   -0.7398    0.0000 C   0  0  0  0  0
    2.8718    0.7635    0.0000 C   0  0  0  0  0
    2.8641   -1.2365    0.0000 C   0  0  0  0  0
    2.0039    0.2668    0.0000 C   0  0  0  0  0
    2.0000   -0.7332    0.0000 C   0  0  0  0  0
    5.4679   -0.7881    0.0000 C   0  0  0  0  0
    9.0000   -0.7673    0.0000 C   0  0  0  0  0
    4.6038    0.7568    0.0000 C   0  0  0  0  0
    6.3740   -1.3020    0.0000 C   0  0  0  0  0
    8.1340    0.7327    0.0000 C   0  0  0  0  0
    9.0000    0.2327    0.0000 C   0  0  0  0  0
    8.1179    1.7742    0.0000 C   0  0  0  0  0
    9.9100    0.7395    0.0000 C   0  0  0  0  0
    9.0159    2.3019    0.0000 C   0  0  0  0  0
    9.9180    1.7811    0.0000 C   0  0  0  0  0
    4.2716   -0.0519    0.0000 H   0  0  0  0  0
    7.2727    0.8526    0.0000 H   0  0  0  0  0
    5.9804    1.2463    0.0000 H   0  0  0  0  0
    6.7786    1.2371    0.0000 H   0  0  0  0  0
    8.5325   -1.7423    0.0000 H   0  0  0  0  0
    7.7354   -1.7423    0.0000 H   0  0  0  0  0
    3.9418   -1.3233    0.0000 H   0  0  0  0  0
    4.3430   -0.6345    0.0000 H   0  0  0  0  0
    3.2722    1.2369    0.0000 H   0  0  0  0  0
    2.4751    1.2400    0.0000 H   0  0  0  0  0
    2.4637   -1.7099    0.0000 H   0  0  0  0  0
    3.2608   -1.7130    0.0000 H   0  0  0  0  0
    1.7940    0.8503    0.0000 H   0  0  0  0  0
    1.3929    0.1615    0.0000 H   0  0  0  0  0
    1.3898   -0.6231    0.0000 H   0  0  0  0  0
    1.7857   -1.3149    0.0000 H   0  0  0  0  0
    4.8571   -0.6821    0.0000 H   0  0  0  0  0
    5.2589   -1.3718    0.0000 H   0  0  0  0  0
    9.6106   -0.6597    0.0000 H   0  0  0  0  0
    9.2120   -1.3499    0.0000 H   0  0  0  0  0
    7.5774    2.0779    0.0000 H   0  0  0  0  0
   10.4433    0.4233    0.0000 H   0  0  0  0  0
    9.0136    2.9219    0.0000 H   0  0  0  0  0
   10.4561    2.0890    0.0000 H   0  0  0  0  0
  1 16  2  0  0  0
  2 17  2  0  0  0
  3  7  1  0  0  0
  3 14  1  0  0  0
  3 16  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4 17  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 16  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 18  1  0  0  0
  6 25  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8 15  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 11  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 12  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 13  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 17  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 19  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 19 21  2  0  0  0
 20 22  1  0  0  0
 20 44  1  0  0  0
 21 23  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
M  END
>  <ID>
664

>  <ID_CPDBAS_original>
1182

>  <Chemical name>
Praziquantel

>  <CAS_RN>
55268-74-1

>  <TD50_Rat>
NP

$$$$
34457
 OpenBabel09110715422D

 89 93  0  0  0  0  0  0  0  0999 V2000
   19.0878   -1.9995    0.0000 Cl  0  0  0  0  0
   20.5022    1.1627    0.0000 Cl  0  0  0  0  0
   10.8722    1.6754    0.0000 O   0  0  0  0  0
    8.0319    1.8625    0.0000 O   0  0  0  0  0
    4.7950    1.1062    0.0000 O   0  0  0  0  0
   11.8879    0.2723    0.0000 O   0  0  0  0  0
    9.0465    2.4920    0.0000 O   0  0  0  0  0
    2.0000   -2.4462    0.0000 O   0  0  0  0  0
   17.9693    0.3982    0.0000 N   0  0  0  0  0
   18.9850   -1.0048    0.0000 C   0  0  0  0  0
   19.6922    0.5763    0.0000 C   0  0  0  0  0
   18.7794    0.9846    0.0000 C   0  0  0  0  0
   18.0721   -0.5965    0.0000 C   0  0  0  0  0
   13.5079    1.4451    0.0000 C   0  0  0  0  0
   12.5951    1.8534    0.0000 C   0  0  0  0  0
   10.0622    1.0890    0.0000 C   0  0  0  0  0
   14.3180    2.0315    0.0000 C   0  0  0  0  0
    7.3931    1.6062    0.0000 C   0  0  0  0  0
    4.7587    0.0993    0.0000 C   0  0  0  0  0
    7.3931    0.6062    0.0000 C   0  0  0  0  0
    8.3393    0.9109    0.0000 C   0  0  0  0  0
    4.7510   -0.9007    0.0000 C   0  0  0  0  0
    5.6610    0.6062    0.0000 C   0  0  0  0  0
    5.6610   -0.3938    0.0000 C   0  0  0  0  0
    7.3931   -0.3938    0.0000 C   0  0  0  0  0
    6.5271   -0.8938    0.0000 C   0  0  0  0  0
    6.5271    1.1062    0.0000 C   0  0  0  0  0
    8.9229    0.1062    0.0000 C   0  0  0  0  0
    8.3393   -0.6986    0.0000 C   0  0  0  0  0
    6.5431   -1.9353    0.0000 C   0  0  0  0  0
    5.6451   -2.4631    0.0000 C   0  0  0  0  0
   11.7851    1.2670    0.0000 C   0  0  0  0  0
    9.1493    1.4973    0.0000 C   0  0  0  0  0
    2.8679   -1.9495    0.0000 C   0  0  0  0  0
    4.7430   -1.9423    0.0000 C   0  0  0  0  0
    3.8242   -0.3366    0.0000 C   0  0  0  0  0
    3.8076   -2.4920    0.0000 C   0  0  0  0  0
    2.8763   -0.8645    0.0000 C   0  0  0  0  0
   17.0565    0.8065    0.0000 C   0  0  0  0  0
   15.2308    1.6232    0.0000 C   0  0  0  0  0
   16.9537    1.8012    0.0000 C   0  0  0  0  0
   16.2464    0.2202    0.0000 C   0  0  0  0  0
   16.0408    2.2096    0.0000 C   0  0  0  0  0
   15.3336    0.6285    0.0000 C   0  0  0  0  0
    8.4476    2.3225    0.0000 H   0  0  0  0  0
    4.7950    1.7262    0.0000 H   0  0  0  0  0
   19.3446    0.0629    0.0000 H   0  0  0  0  0
   20.1374    0.1448    0.0000 H   0  0  0  0  0
   19.6034   -1.0491    0.0000 H   0  0  0  0  0
   19.1360   -0.4035    0.0000 H   0  0  0  0  0
   19.1269    1.4980    0.0000 H   0  0  0  0  0
   18.3341    1.4161    0.0000 H   0  0  0  0  0
   17.4537   -0.5522    0.0000 H   0  0  0  0  0
   17.9211   -1.1978    0.0000 H   0  0  0  0  0
   13.9532    1.0137    0.0000 H   0  0  0  0  0
   13.1603    0.9317    0.0000 H   0  0  0  0  0
   12.1498    2.2849    0.0000 H   0  0  0  0  0
   12.9427    2.3668    0.0000 H   0  0  0  0  0
   10.5074    0.6575    0.0000 H   0  0  0  0  0
    9.7146    0.5756    0.0000 H   0  0  0  0  0
   13.8727    2.4630    0.0000 H   0  0  0  0  0
   14.6655    2.5449    0.0000 H   0  0  0  0  0
    6.7731    1.6062    0.0000 H   0  0  0  0  0
    7.3931    2.2262    0.0000 H   0  0  0  0  0
    8.0131    1.6062    0.0000 H   0  0  0  0  0
    4.1388    0.1041    0.0000 H   0  0  0  0  0
    4.7635    0.7193    0.0000 H   0  0  0  0  0
    5.3787    0.0945    0.0000 H   0  0  0  0  0
    5.6610    1.2262    0.0000 H   0  0  0  0  0
    6.3539    0.0062    0.0000 H   0  0  0  0  0
    7.4777   -1.1893    0.0000 H   0  0  0  0  0
    7.2229   -1.2885    0.0000 H   0  0  0  0  0
    6.1285    1.5811    0.0000 H   0  0  0  0  0
    6.9256    1.5811    0.0000 H   0  0  0  0  0
    9.3838    0.5209    0.0000 H   0  0  0  0  0
    9.3838   -0.3086    0.0000 H   0  0  0  0  0
    8.8767   -1.0078    0.0000 H   0  0  0  0  0
    8.0883   -1.2655    0.0000 H   0  0  0  0  0
    7.1523   -1.8198    0.0000 H   0  0  0  0  0
    6.7611   -2.5157    0.0000 H   0  0  0  0  0
    5.2478   -2.9391    0.0000 H   0  0  0  0  0
    6.0460   -2.9360    0.0000 H   0  0  0  0  0
    3.8361    0.2833    0.0000 H   0  0  0  0  0
    3.8100   -3.1120    0.0000 H   0  0  0  0  0
    2.3430   -0.5483    0.0000 H   0  0  0  0  0
   17.4559    2.1648    0.0000 H   0  0  0  0  0
   16.3102   -0.3966    0.0000 H   0  0  0  0  0
   15.9771    2.8263    0.0000 H   0  0  0  0  0
   14.8314    0.2649    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  3 16  1  0  0  0
  3 32  1  0  0  0
 21  4  1  6  0  0
  4 45  1  0  0  0
 23  5  1  1  0  0
  5 46  1  0  0  0
  6 32  2  0  0  0
  7 33  2  0  0  0
  8 34  2  0  0  0
  9 12  1  0  0  0
  9 13  1  0  0  0
  9 39  1  0  0  0
 10 13  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 13 53  1  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 14 55  1  0  0  0
 14 56  1  0  0  0
 15 32  1  0  0  0
 15 57  1  0  0  0
 15 58  1  0  0  0
 16 33  1  0  0  0
 16 59  1  0  0  0
 16 60  1  0  0  0
 17 40  1  0  0  0
 17 61  1  0  0  0
 17 62  1  0  0  0
 20 18  1  1  0  0
 18 63  1  0  0  0
 18 64  1  0  0  0
 18 65  1  0  0  0
 22 19  1  1  0  0
 19 66  1  0  0  0
 19 67  1  0  0  0
 19 68  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 27  1  0  0  0
 21 28  1  0  0  0
 21 33  1  0  0  0
 22 24  1  0  0  0
 22 35  1  0  0  0
 22 36  1  0  0  0
 23 24  1  0  0  0
 23 27  1  0  0  0
 23 69  1  0  0  0
 24 26  1  0  0  0
 24 70  1  6  0  0
 25 26  1  0  0  0
 25 29  1  0  0  0
 25 71  1  6  0  0
 26 30  1  0  0  0
 26 72  1  1  0  0
 27 73  1  0  0  0
 27 74  1  0  0  0
 28 29  1  0  0  0
 28 75  1  0  0  0
 28 76  1  0  0  0
 29 77  1  0  0  0
 29 78  1  0  0  0
 30 31  1  0  0  0
 30 79  1  0  0  0
 30 80  1  0  0  0
 31 35  1  0  0  0
 31 81  1  0  0  0
 31 82  1  0  0  0
 34 37  1  0  0  0
 34 38  1  0  0  0
 35 37  2  0  0  0
 36 38  2  0  0  0
 36 83  1  0  0  0
 37 84  1  0  0  0
 38 85  1  0  0  0
 39 41  2  0  0  0
 39 42  1  0  0  0
 40 43  2  0  0  0
 40 44  1  0  0  0
 41 43  1  0  0  0
 41 86  1  0  0  0
 42 44  2  0  0  0
 42 87  1  0  0  0
 43 88  1  0  0  0
 44 89  1  0  0  0
M  END
>  <ID>
665

>  <ID_CPDBAS_original>
1183

>  <Chemical name>
Prednimustine

>  <CAS_RN>
29069-24-7

>  <TD50_Rat>
19.2

$$$$
5755
 OpenBabel09110715422D

 54 57  0  0  0  0  0  0  0  0999 V2000
   10.8722    1.6754    0.0000 O   0  0  0  0  0
    8.0319    1.8625    0.0000 O   0  0  0  0  0
    4.7950    1.1062    0.0000 O   0  0  0  0  0
    9.0465    2.4920    0.0000 O   0  0  0  0  0
    2.0000   -2.4462    0.0000 O   0  0  0  0  0
   10.0622    1.0890    0.0000 C   0  0  0  0  0
    7.3931    1.6062    0.0000 C   0  0  0  0  0
    4.7587    0.0993    0.0000 C   0  0  0  0  0
    7.3931    0.6062    0.0000 C   0  0  0  0  0
    8.3393    0.9109    0.0000 C   0  0  0  0  0
    4.7510   -0.9007    0.0000 C   0  0  0  0  0
    5.6610    0.6062    0.0000 C   0  0  0  0  0
    5.6610   -0.3938    0.0000 C   0  0  0  0  0
    7.3931   -0.3938    0.0000 C   0  0  0  0  0
    6.5271   -0.8938    0.0000 C   0  0  0  0  0
    6.5271    1.1062    0.0000 C   0  0  0  0  0
    8.9229    0.1062    0.0000 C   0  0  0  0  0
    8.3393   -0.6986    0.0000 C   0  0  0  0  0
    6.5431   -1.9353    0.0000 C   0  0  0  0  0
    5.6451   -2.4631    0.0000 C   0  0  0  0  0
    9.1493    1.4973    0.0000 C   0  0  0  0  0
    2.8679   -1.9495    0.0000 C   0  0  0  0  0
    4.7430   -1.9423    0.0000 C   0  0  0  0  0
    3.8242   -0.3366    0.0000 C   0  0  0  0  0
    3.8076   -2.4920    0.0000 C   0  0  0  0  0
    2.8763   -0.8645    0.0000 C   0  0  0  0  0
   11.4382    1.4222    0.0000 H   0  0  0  0  0
    8.4476    2.3225    0.0000 H   0  0  0  0  0
    4.7950    1.7262    0.0000 H   0  0  0  0  0
   10.5074    0.6575    0.0000 H   0  0  0  0  0
    9.7146    0.5756    0.0000 H   0  0  0  0  0
    8.0131    1.6062    0.0000 H   0  0  0  0  0
    7.3931    2.2262    0.0000 H   0  0  0  0  0
    6.7731    1.6062    0.0000 H   0  0  0  0  0
    4.1388    0.1041    0.0000 H   0  0  0  0  0
    4.7635    0.7193    0.0000 H   0  0  0  0  0
    5.3787    0.0945    0.0000 H   0  0  0  0  0
    5.6610    1.2262    0.0000 H   0  0  0  0  0
    6.3539    0.0062    0.0000 H   0  0  0  0  0
    7.4777   -1.1893    0.0000 H   0  0  0  0  0
    7.2229   -1.2885    0.0000 H   0  0  0  0  0
    6.1285    1.5811    0.0000 H   0  0  0  0  0
    6.9256    1.5811    0.0000 H   0  0  0  0  0
    9.3838   -0.3086    0.0000 H   0  0  0  0  0
    9.3838    0.5209    0.0000 H   0  0  0  0  0
    8.0883   -1.2655    0.0000 H   0  0  0  0  0
    8.8767   -1.0078    0.0000 H   0  0  0  0  0
    7.1523   -1.8198    0.0000 H   0  0  0  0  0
    6.7611   -2.5157    0.0000 H   0  0  0  0  0
    6.0460   -2.9360    0.0000 H   0  0  0  0  0
    5.2478   -2.9391    0.0000 H   0  0  0  0  0
    3.8361    0.2833    0.0000 H   0  0  0  0  0
    3.8100   -3.1120    0.0000 H   0  0  0  0  0
    2.3430   -0.5483    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
 10  2  1  6  0  0
  2 28  1  0  0  0
 12  3  1  1  0  0
  3 29  1  0  0  0
  4 21  2  0  0  0
  5 22  2  0  0  0
  6 21  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  9  7  1  1  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
 11  8  1  1  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 16  1  0  0  0
 10 17  1  0  0  0
 10 21  1  0  0  0
 11 13  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 38  1  0  0  0
 13 15  1  0  0  0
 13 39  1  6  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 14 40  1  6  0  0
 15 19  1  0  0  0
 15 41  1  1  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 23  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 22 25  1  0  0  0
 22 26  1  0  0  0
 23 25  2  0  0  0
 24 26  2  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 26 54  1  0  0  0
M  END
>  <ID>
666

>  <ID_CPDBAS_original>
1184

>  <Chemical name>
Prednisolone

>  <CAS_RN>
50-24-8

>  <TD50_Rat>
1.53

$$$$
4911
 OpenBabel09110715422D

 38 38  0  0  0  0  0  0  0  0999 V2000
    3.7321    1.0600    0.0000 S   0  0  0  0  0
    2.8660   -3.4400    0.0000 O   0  0  0  0  0
    2.7321    1.0600    0.0000 O   0  0  0  0  0
    4.7321    1.0600    0.0000 O   0  0  0  0  0
    4.5981   -3.4400    0.0000 O   0  0  0  0  0
    3.7321    2.0600    0.0000 N   0  0  0  0  0
    4.5981    2.5600    0.0000 C   0  0  0  0  0
    2.8660    2.5600    0.0000 C   0  0  0  0  0
    4.5981    3.5600    0.0000 C   0  0  0  0  0
    2.8660    3.5600    0.0000 C   0  0  0  0  0
    5.4641    4.0600    0.0000 C   0  0  0  0  0
    2.0000    4.0600    0.0000 C   0  0  0  0  0
    3.7321   -2.9400    0.0000 C   0  0  0  0  0
    3.7321    0.0600    0.0000 C   0  0  0  0  0
    3.7321   -1.9400    0.0000 C   0  0  0  0  0
    2.8660   -0.4400    0.0000 C   0  0  0  0  0
    4.5981   -0.4400    0.0000 C   0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0
    2.8660   -4.0600    0.0000 H   0  0  0  0  0
    2.6540    1.9774    0.0000 H   0  0  0  0  0
    2.2554    2.6677    0.0000 H   0  0  0  0  0
    5.2087    2.6677    0.0000 H   0  0  0  0  0
    4.8101    1.9774    0.0000 H   0  0  0  0  0
    3.0781    4.1426    0.0000 H   0  0  0  0  0
    3.4766    3.4523    0.0000 H   0  0  0  0  0
    3.9875    3.4523    0.0000 H   0  0  0  0  0
    4.3860    4.1426    0.0000 H   0  0  0  0  0
    5.7741    3.5231    0.0000 H   0  0  0  0  0
    1.6900    3.5231    0.0000 H   0  0  0  0  0
    1.4631    4.3700    0.0000 H   0  0  0  0  0
    2.3100    4.5969    0.0000 H   0  0  0  0  0
    5.1541    4.5969    0.0000 H   0  0  0  0  0
    6.0010    4.3700    0.0000 H   0  0  0  0  0
    2.3291   -0.1300    0.0000 H   0  0  0  0  0
    5.1350   -0.1300    0.0000 H   0  0  0  0  0
    2.3291   -1.7500    0.0000 H   0  0  0  0  0
    5.1350   -1.7500    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  1  4  2  0  0  0
  1  6  1  0  0  0
  1 14  1  0  0  0
  2 13  1  0  0  0
  2 20  1  0  0  0
  5 13  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7  9  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 10  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 11  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 12  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 29  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 15  1  0  0  0
 14 16  2  0  0  0
 14 17  1  0  0  0
 15 18  2  0  0  0
 15 19  1  0  0  0
 16 18  1  0  0  0
 16 35  1  0  0  0
 17 19  2  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 19 38  1  0  0  0
M  END
>  <ID>
667

>  <ID_CPDBAS_original>
1188

>  <Chemical name>
Probenecid

>  <CAS_RN>
57-66-9

>  <TD50_Rat>
NP

$$$$
4915
 OpenBabel09110715422D

 35 35  0  0  0  0  0  0  0  0999 V2000
    2.8660    2.5000    0.0000 O   0  0  0  0  0
    2.8660   -2.5000    0.0000 N   0  0  0  0  0
    2.8660   -3.5000    0.0000 N   0  0  0  0  0
    4.5981    2.5000    0.0000 N   0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0
    3.7321    4.0000    0.0000 C   0  0  0  0  0
    3.7321    2.0000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    2.3291   -2.1900    0.0000 H   0  0  0  0  0
    3.4030   -3.8100    0.0000 H   0  0  0  0  0
    5.1350    2.1900    0.0000 H   0  0  0  0  0
    5.1350    3.1900    0.0000 H   0  0  0  0  0
    3.9441   -2.5826    0.0000 H   0  0  0  0  0
    4.3426   -1.8923    0.0000 H   0  0  0  0  0
    1.6900   -3.4631    0.0000 H   0  0  0  0  0
    1.4631   -4.3100    0.0000 H   0  0  0  0  0
    2.3100   -4.5369    0.0000 H   0  0  0  0  0
    4.0421    4.5369    0.0000 H   0  0  0  0  0
    3.1951    4.3100    0.0000 H   0  0  0  0  0
    3.4221    3.4631    0.0000 H   0  0  0  0  0
    5.1541    4.5369    0.0000 H   0  0  0  0  0
    6.0010    4.3100    0.0000 H   0  0  0  0  0
    5.7741    3.4631    0.0000 H   0  0  0  0  0
    5.1350   -0.8100    0.0000 H   0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0
    5.1350    0.8100    0.0000 H   0  0  0  0  0
    2.3291    0.8100    0.0000 H   0  0  0  0  0
  1 10  2  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 17  1  0  0  0
  3  7  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 19  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  5 20  1  0  0  0
  6 11  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 12  1  0  0  0
 11 13  2  0  0  0
 11 14  1  0  0  0
 12 15  2  0  0  0
 12 16  1  0  0  0
 13 15  1  0  0  0
 13 33  1  0  0  0
 14 16  2  0  0  0
 14 32  1  0  0  0
 15 35  1  0  0  0
 16 34  1  0  0  0
M  END
>  <ID>
668

>  <ID_CPDBAS_original>
1189

>  <Chemical name>
Procarbazine

>  <CAS_RN>
671-16-9

>  <TD50_Rat>
4.01

$$$$
14264
 OpenBabel09110715422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.8090   -0.3649    0.0000 S   0  0  0  0  0
    2.0000    0.2229    0.0000 O   0  0  0  0  0
    2.2212   -1.1739    0.0000 O   0  0  0  0  0
    3.3968   -1.1739    0.0000 O   0  0  0  0  0
    3.6180    0.2229    0.0000 C   0  0  0  0  0
    2.3090    1.1739    0.0000 C   0  0  0  0  0
    3.3090    1.1739    0.0000 C   0  0  0  0  0
    3.9280   -0.3141    0.0000 H   0  0  0  0  0
    4.1844    0.4750    0.0000 H   0  0  0  0  0
    2.3738    1.7905    0.0000 H   0  0  0  0  0
    1.7026    1.3028    0.0000 H   0  0  0  0  0
    3.9155    1.3028    0.0000 H   0  0  0  0  0
    3.2442    1.7905    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1  4  2  0  0  0
  1  5  1  0  0  0
  2  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
  7 12  1  0  0  0
  7 13  1  0  0  0
M  END
>  <ID>
669

>  <ID_CPDBAS_original>
1195

>  <Chemical name>
Propane sultone

>  <CAS_RN>
1120-71-4

>  <TD50_Rat>
3.84

$$$$
2365
 OpenBabel09110715422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.8536    0.0000 O   0  0  0  0  0
    3.7071   -0.8536    0.0000 O   0  0  0  0  0
    2.0000    0.8536    0.0000 C   0  0  0  0  0
    2.0000   -0.1464    0.0000 C   0  0  0  0  0
    3.0000   -0.1464    0.0000 C   0  0  0  0  0
    2.0000    1.4736    0.0000 H   0  0  0  0  0
    1.3800    0.8536    0.0000 H   0  0  0  0  0
    1.3800   -0.1464    0.0000 H   0  0  0  0  0
    2.0000   -0.7664    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  2  5  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
M  END
>  <ID>
670

>  <ID_CPDBAS_original>
1197

>  <Chemical name>
Propiolactone

>  <CAS_RN>
57-57-8

>  <TD50_Rat>
1.46

$$$$
4947
 OpenBabel09110715422D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.4030   -1.1550    0.0000 O   0  0  0  0  0
    4.2690    3.3450    0.0000 O   0  0  0  0  0
    6.0010    2.3450    0.0000 O   0  0  0  0  0
    2.5369    2.3450    0.0000 O   0  0  0  0  0
    5.1350   -1.1550    0.0000 O   0  0  0  0  0
    3.4030   -2.1550    0.0000 C   0  0  0  0  0
    2.5369   -2.6550    0.0000 C   0  0  0  0  0
    2.5369   -3.6550    0.0000 C   0  0  0  0  0
    4.2690   -0.6550    0.0000 C   0  0  0  0  0
    4.2690    2.3450    0.0000 C   0  0  0  0  0
    5.1350    1.8450    0.0000 C   0  0  0  0  0
    3.4030    1.8450    0.0000 C   0  0  0  0  0
    4.2690    0.3450    0.0000 C   0  0  0  0  0
    5.1350    0.8450    0.0000 C   0  0  0  0  0
    3.4030    0.8450    0.0000 C   0  0  0  0  0
    4.8059    3.6550    0.0000 H   0  0  0  0  0
    2.0000    2.0350    0.0000 H   0  0  0  0  0
    6.5380    2.0350    0.0000 H   0  0  0  0  0
    3.6150   -2.7376    0.0000 H   0  0  0  0  0
    4.0135   -2.0473    0.0000 H   0  0  0  0  0
    2.3249   -2.0724    0.0000 H   0  0  0  0  0
    1.9264   -2.7627    0.0000 H   0  0  0  0  0
    2.5369   -4.2750    0.0000 H   0  0  0  0  0
    3.1569   -3.6550    0.0000 H   0  0  0  0  0
    1.9169   -3.6550    0.0000 H   0  0  0  0  0
    2.8660    0.5350    0.0000 H   0  0  0  0  0
    5.6719    0.5350    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1  9  1  0  0  0
  2 10  1  0  0  0
  2 16  1  0  0  0
  3 11  1  0  0  0
  3 18  1  0  0  0
  4 12  1  0  0  0
  4 17  1  0  0  0
  5  9  2  0  0  0
  6  7  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 14  2  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 27  1  0  0  0
 15 26  1  0  0  0
M  END
>  <ID>
671

>  <ID_CPDBAS_original>
1201

>  <Chemical name>
Propyl gallate

>  <CAS_RN>
121-79-9

>  <TD50_Rat>
NP

$$$$
5360405
 OpenBabel09110715422D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.7500    0.0000 O   0  0  0  0  0
    5.4641    2.2500    0.0000 O   0  0  0  0  0
    2.8660   -2.2500    0.0000 O   0  5  0  0  0
    2.8660   -1.2500    0.0000 N   0  3  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  0  0  0  0
    3.7321   -0.7500    0.0000 N   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.3291    0.4400    0.0000 H   0  0  0  0  0
    2.8660    1.3700    0.0000 H   0  0  0  0  0
    5.0656   -0.2249    0.0000 H   0  0  0  0  0
    5.8626   -0.2249    0.0000 H   0  0  0  0  0
    6.7287    1.2249    0.0000 H   0  0  0  0  0
    5.9316    1.2249    0.0000 H   0  0  0  0  0
    6.8862   -0.2869    0.0000 H   0  0  0  0  0
    7.7331   -0.0600    0.0000 H   0  0  0  0  0
    7.5062    0.7869    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2  7  2  0  0  0
  3  4  1  0  0  0
  4  8  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 12  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  8 12  2  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 10 17  1  0  0  0
 10 18  1  0  0  0
 11 19  1  0  0  0
 11 20  1  0  0  0
 11 21  1  0  0  0
M  END
>  <ID>
672

>  <ID_CPDBAS_original>
1203

>  <Chemical name>
N-Propyl-N'-nitro-N-nitrosoguanidine

>  <CAS_RN>
13010-07-6

>  <TD50_Rat>
1.31

$$$$
13157
 OpenBabel09110715422D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.7321   -1.5000    0.0000 O   0  0  0  0  0
    5.4641    1.5000    0.0000 O   0  0  0  0  0
    4.5981    0.0000    0.0000 N   0  0  0  0  0
    6.3301    0.0000    0.0000 N   0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0
    6.3301   -0.6200    0.0000 H   0  0  0  0  0
    6.8671    0.3100    0.0000 H   0  0  0  0  0
    4.1306    0.9749    0.0000 H   0  0  0  0  0
    3.3335    0.9749    0.0000 H   0  0  0  0  0
    2.4675   -0.4749    0.0000 H   0  0  0  0  0
    3.2646   -0.4749    0.0000 H   0  0  0  0  0
    2.3100    1.0369    0.0000 H   0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0
    1.6900   -0.0369    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2  9  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3  9  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
M  END
>  <ID>
673

>  <ID_CPDBAS_original>
1204

>  <Chemical name>
N-Propyl-N-nitrosourea

>  <CAS_RN>
816-57-9

>  <TD50_Rat>
3.77

$$$$
8252
 OpenBabel09110715422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0
    4.2690   -0.0600    0.0000 H   0  0  0  0  0
    3.7321    0.8700    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  1  6  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
M  END
>  <ID>
674

>  <ID_CPDBAS_original>
1205

>  <Chemical name>
Propylene

>  <CAS_RN>
115-07-1

>  <TD50_Rat>
NP

$$$$
1030
 OpenBabel09110715422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0
    5.1350    0.2500    0.0000 O   0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0
    5.6719    0.5600    0.0000 H   0  0  0  0  0
    3.4030    0.8700    0.0000 H   0  0  0  0  0
    4.6675    1.2249    0.0000 H   0  0  0  0  0
    3.8705    1.2249    0.0000 H   0  0  0  0  0
    2.7830   -0.7500    0.0000 H   0  0  0  0  0
    3.4030   -1.3700    0.0000 H   0  0  0  0  0
    4.0230   -0.7500    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  6  1  0  0  0
  2  4  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  8  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
M  END
>  <ID>
675

>  <ID_CPDBAS_original>
1206

>  <Chemical name>
1,2-Propylene glycol

>  <CAS_RN>
57-55-6

>  <TD50_Rat>
NP

$$$$
6378
 OpenBabel09110715422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.3660    0.6830    0.0000 O   0  0  0  0  0
    2.0000   -0.6830    0.0000 C   0  0  0  0  0
    2.8660   -0.1830    0.0000 C   0  0  0  0  0
    3.8660   -0.1830    0.0000 C   0  0  0  0  0
    1.6900   -0.1461    0.0000 H   0  0  0  0  0
    1.4631   -0.9930    0.0000 H   0  0  0  0  0
    2.3100   -1.2199    0.0000 H   0  0  0  0  0
    2.4276    0.2554    0.0000 H   0  0  0  0  0
    3.9737   -0.7936    0.0000 H   0  0  0  0  0
    4.4486    0.0290    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
M  END
>  <ID>
676

>  <ID_CPDBAS_original>
1207

>  <Chemical name>
1,2-Propylene oxide

>  <CAS_RN>
75-56-9

>  <TD50_Rat>
74.4

$$$$
657298
 OpenBabel09110715422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    7.1962   -1.1900    0.0000 S   0  0  0  0  0
    5.4641    1.8100    0.0000 O   0  0  0  0  0
    6.3301    0.3100    0.0000 N   0  0  0  0  0
    5.4641   -1.1900    0.0000 N   0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0
    3.7321   -1.1900    0.0000 C   0  0  0  0  0
    2.0000   -1.1900    0.0000 C   0  0  0  0  0
    6.3301   -0.6900    0.0000 C   0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  0  0  0
    6.8671    0.6200    0.0000 H   0  0  0  0  0
    5.4641   -1.8100    0.0000 H   0  0  0  0  0
    3.2646   -0.2151    0.0000 H   0  0  0  0  0
    2.4675   -0.2151    0.0000 H   0  0  0  0  0
    3.3335   -1.6649    0.0000 H   0  0  0  0  0
    4.1306   -1.6649    0.0000 H   0  0  0  0  0
    1.6900   -0.6531    0.0000 H   0  0  0  0  0
    1.4631   -1.5000    0.0000 H   0  0  0  0  0
    2.3100   -1.7269    0.0000 H   0  0  0  0  0
    4.0611    0.6200    0.0000 H   0  0  0  0  0
  1  8  2  0  0  0
  2  9  2  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  3 12  1  0  0  0
  4  8  1  0  0  0
  4 10  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6 10  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  9 11  1  0  0  0
 10 11  2  0  0  0
 11 21  1  0  0  0
M  END
>  <ID>
677

>  <ID_CPDBAS_original>
1209

>  <Chemical name>
6-Propyl-2-thiouracil

>  <CAS_RN>
51-52-5

>  <TD50_Rat>
13.7

$$$$
251643
 OpenBabel09110715422D

 64 67  0  0  0  0  0  0  0  0999 V2000
    7.2805    3.4414    0.0000 O   0  0  0  0  0
    9.0009    2.4214    0.0000 O   0  0  0  0  0
    5.5370    2.4615    0.0000 O   0  0  0  0  0
    5.4679   -3.6171    0.0000 O   0  0  0  0  0
    7.2458   -3.6276    0.0000 O   0  0  0  0  0
   10.8064   -2.3977    0.0000 O   0  0  0  0  0
   10.8064   -0.7883    0.0000 O   0  0  0  0  0
    5.4679    0.4312    0.0000 O   0  0  0  0  0
    3.7320   -0.5622    0.0000 N   0  0  0  0  0
    4.5961   -1.0655    0.0000 N   0  0  0  0  0
    2.8641   -1.0588    0.0000 C   0  0  0  0  0
    5.4641   -2.6171    0.0000 C   0  0  0  0  0
    8.1522    3.9314    0.0000 C   0  0  0  0  0
    5.5486    3.4614    0.0000 C   0  0  0  0  0
    9.8610    1.9115    0.0000 C   0  0  0  0  0
    2.0000   -0.5555    0.0000 C   0  0  0  0  0
    6.3282   -2.1138    0.0000 C   0  0  0  0  0
    6.3282   -1.0722    0.0000 C   0  0  0  0  0
    7.2342   -2.6277    0.0000 C   0  0  0  0  0
    7.2342   -0.5583    0.0000 C   0  0  0  0  0
   11.3901   -1.5930    0.0000 C   0  0  0  0  0
    5.4641   -0.5688    0.0000 C   0  0  0  0  0
    7.2689    2.4415    0.0000 C   0  0  0  0  0
    6.3972    1.9515    0.0000 C   0  0  0  0  0
    8.1291    1.9315    0.0000 C   0  0  0  0  0
    9.8602   -2.0930    0.0000 C   0  0  0  0  0
    9.8602   -1.0930    0.0000 C   0  0  0  0  0
    7.2458    0.4416    0.0000 C   0  0  0  0  0
    8.1282   -2.0930    0.0000 C   0  0  0  0  0
    8.1282   -1.0930    0.0000 C   0  0  0  0  0
    8.1175    0.9316    0.0000 C   0  0  0  0  0
    6.3856    0.9516    0.0000 C   0  0  0  0  0
    8.9942   -2.5930    0.0000 C   0  0  0  0  0
    8.9942   -0.5930    0.0000 C   0  0  0  0  0
    4.9322   -3.9292    0.0000 H   0  0  0  0  0
    7.7863   -3.9314    0.0000 H   0  0  0  0  0
    3.7344    0.0578    0.0000 H   0  0  0  0  0
    4.5937   -1.6855    0.0000 H   0  0  0  0  0
    2.4637   -1.5322    0.0000 H   0  0  0  0  0
    3.2608   -1.5353    0.0000 H   0  0  0  0  0
    5.2498   -2.0354    0.0000 H   0  0  0  0  0
    4.8539   -2.7272    0.0000 H   0  0  0  0  0
    7.8485    4.4718    0.0000 H   0  0  0  0  0
    8.6927    4.2351    0.0000 H   0  0  0  0  0
    8.4560    3.3909    0.0000 H   0  0  0  0  0
   10.1772    2.4448    0.0000 H   0  0  0  0  0
   10.3944    1.5953    0.0000 H   0  0  0  0  0
    9.5449    1.3781    0.0000 H   0  0  0  0  0
    4.9286    3.4686    0.0000 H   0  0  0  0  0
    5.5557    4.0814    0.0000 H   0  0  0  0  0
    6.1685    3.4543    0.0000 H   0  0  0  0  0
    1.4643   -0.2434    0.0000 H   0  0  0  0  0
    2.3121   -0.0198    0.0000 H   0  0  0  0  0
    1.6879   -1.0912    0.0000 H   0  0  0  0  0
    5.7906   -1.8048    0.0000 H   0  0  0  0  0
    5.7906   -1.3811    0.0000 H   0  0  0  0  0
    6.7003   -2.9428    0.0000 H   0  0  0  0  0
    6.7003   -0.2432    0.0000 H   0  0  0  0  0
   11.8509   -1.1783    0.0000 H   0  0  0  0  0
   11.8509   -2.0077    0.0000 H   0  0  0  0  0
    8.6509    0.6154    0.0000 H   0  0  0  0  0
    5.8451    0.6478    0.0000 H   0  0  0  0  0
    8.9942   -3.2130    0.0000 H   0  0  0  0  0
    8.9942    0.0270    0.0000 H   0  0  0  0  0
  1 13  1  0  0  0
  1 23  1  0  0  0
  2 15  1  0  0  0
  2 25  1  0  0  0
  3 14  1  0  0  0
  3 24  1  0  0  0
  4 12  1  0  0  0
  4 35  1  0  0  0
 19  5  1  6  0  0
  5 36  1  0  0  0
  6 21  1  0  0  0
  6 26  1  0  0  0
  7 21  1  0  0  0
  7 27  1  0  0  0
  8 22  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 37  1  0  0  0
 10 22  1  0  0  0
 10 38  1  0  0  0
 11 16  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 17 12  1  1  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 55  1  0  0  0
 18 20  1  0  0  0
 18 22  1  6  0  0
 18 56  1  0  0  0
 19 29  1  0  0  0
 19 57  1  0  0  0
 20 28  1  6  0  0
 20 30  1  0  0  0
 20 58  1  0  0  0
 21 59  1  0  0  0
 21 60  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 32  1  0  0  0
 25 31  2  0  0  0
 26 27  2  0  0  0
 26 33  1  0  0  0
 27 34  1  0  0  0
 28 31  1  0  0  0
 28 32  2  0  0  0
 29 30  1  0  0  0
 29 33  2  0  0  0
 30 34  2  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
M  END
>  <ID>
678

>  <ID_CPDBAS_original>
1211

>  <Chemical name>
Proresid

>  <CAS_RN>
1508-45-8

>  <TD50_Rat>
NP

$$$$
72
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.1350    2.0950    0.0000 O   0  0  0  0  0
    2.5369   -1.4050    0.0000 O   0  0  0  0  0
    4.2690   -2.4050    0.0000 O   0  0  0  0  0
    3.4030    2.0950    0.0000 O   0  0  0  0  0
    4.2690    1.5950    0.0000 C   0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  0  0  0
    4.2690   -1.4050    0.0000 C   0  0  0  0  0
    4.2690    0.5950    0.0000 C   0  0  0  0  0
    3.4030    0.0950    0.0000 C   0  0  0  0  0
    5.1350   -0.9050    0.0000 C   0  0  0  0  0
    5.1350    0.0950    0.0000 C   0  0  0  0  0
    5.1350    2.7150    0.0000 H   0  0  0  0  0
    2.0000   -1.0950    0.0000 H   0  0  0  0  0
    4.8059   -2.7150    0.0000 H   0  0  0  0  0
    2.8660    0.4050    0.0000 H   0  0  0  0  0
    5.6719   -1.2150    0.0000 H   0  0  0  0  0
    5.6719    0.4050    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1 12  1  0  0  0
  2  6  1  0  0  0
  2 13  1  0  0  0
  3  7  1  0  0  0
  3 14  1  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 11  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 17  1  0  0  0
M  END
>  <ID>
679

>  <ID_CPDBAS_original>
1212

>  <Chemical name>
Protocatechuic acid

>  <CAS_RN>
99-50-3

>  <TD50_Rat>
NP

$$$$
6683
 OpenBabel09110715422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.4144    2.0346    0.0000 O   0  0  0  0  0
    8.1962    1.0241    0.0000 O   0  0  0  0  0
    6.4144   -2.0346    0.0000 O   0  0  0  0  0
    4.6660    2.0000    0.0000 O   0  0  0  0  0
    4.6660   -2.0000    0.0000 O   0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0
    6.4260    1.0347    0.0000 C   0  0  0  0  0
    7.3321    0.5208    0.0000 C   0  0  0  0  0
    6.4260   -1.0347    0.0000 C   0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0
    7.3321   -0.5208    0.0000 C   0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0
    6.9478    2.3508    0.0000 H   0  0  0  0  0
    8.7343    0.7162    0.0000 H   0  0  0  0  0
    6.9478   -2.3508    0.0000 H   0  0  0  0  0
    7.8678   -0.8329    0.0000 H   0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 20  1  0  0  0
  2  9  1  0  0  0
  2 21  1  0  0  0
  3 10  1  0  0  0
  3 22  1  0  0  0
  4  6  2  0  0  0
  5  7  2  0  0  0
  6 11  1  0  0  0
  6 13  1  0  0  0
  7 12  1  0  0  0
  7 14  1  0  0  0
  8  9  2  0  0  0
  8 11  1  0  0  0
  9 15  1  0  0  0
 10 12  1  0  0  0
 10 15  2  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 16  2  0  0  0
 14 17  2  0  0  0
 15 23  1  0  0  0
 16 18  1  0  0  0
 16 24  1  0  0  0
 17 19  1  0  0  0
 17 25  1  0  0  0
 18 19  2  0  0  0
 18 26  1  0  0  0
 19 27  1  0  0  0
M  END
>  <ID>
680

>  <ID_CPDBAS_original>
1214

>  <Chemical name>
Purpurin

>  <CAS_RN>
81-54-9

>  <TD50_Rat>
678

$$$$
1046
 OpenBabel09110715422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.4030   -1.5000    0.0000 O   0  0  0  0  0
    2.5369   -0.0000    0.0000 N   0  0  0  0  0
    5.1350   -0.5000    0.0000 N   0  0  0  0  0
    5.1350    1.5000    0.0000 N   0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0
    2.5369    0.6200    0.0000 H   0  0  0  0  0
    3.7321    1.3100    0.0000 H   0  0  0  0  0
    6.5380   -0.3100    0.0000 H   0  0  0  0  0
    6.5380    1.3100    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2  5  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  6  2  0  0  0
  3  8  1  0  0  0
  4  7  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 14  1  0  0  0
M  END
>  <ID>
681

>  <ID_CPDBAS_original>
1215

>  <Chemical name>
Pyrazinamide

>  <CAS_RN>
98-96-4

>  <TD50_Rat>
NP

$$$$
4993
 OpenBabel09110715422D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.2690    3.6550    0.0000 Cl  0  0  0  0  0
    4.2690   -3.3450    0.0000 N   0  0  0  0  0
    2.5369   -0.3450    0.0000 N   0  0  0  0  0
    3.4030   -1.8450    0.0000 N   0  0  0  0  0
    5.1350   -1.8450    0.0000 N   0  0  0  0  0
    6.0010   -0.3450    0.0000 C   0  0  0  0  0
    6.8671   -0.8450    0.0000 C   0  0  0  0  0
    4.2690   -2.3450    0.0000 C   0  0  0  0  0
    3.4030   -0.8450    0.0000 C   0  0  0  0  0
    5.1350   -0.8450    0.0000 C   0  0  0  0  0
    4.2690    2.6550    0.0000 C   0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  0  0  0
    3.4030    2.1550    0.0000 C   0  0  0  0  0
    5.1350    2.1550    0.0000 C   0  0  0  0  0
    3.4030    1.1550    0.0000 C   0  0  0  0  0
    5.1350    1.1550    0.0000 C   0  0  0  0  0
    3.7321   -3.6550    0.0000 H   0  0  0  0  0
    4.8059   -3.6550    0.0000 H   0  0  0  0  0
    2.0000   -0.6550    0.0000 H   0  0  0  0  0
    2.5369    0.2750    0.0000 H   0  0  0  0  0
    6.3996    0.1299    0.0000 H   0  0  0  0  0
    5.6025    0.1299    0.0000 H   0  0  0  0  0
    7.1771   -0.3081    0.0000 H   0  0  0  0  0
    7.4040   -1.1550    0.0000 H   0  0  0  0  0
    6.5571   -1.3819    0.0000 H   0  0  0  0  0
    5.6719    2.4650    0.0000 H   0  0  0  0  0
    2.8660    2.4650    0.0000 H   0  0  0  0  0
    5.6719    0.8450    0.0000 H   0  0  0  0  0
    2.8660    0.8450    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  2  8  1  0  0  0
  2 18  1  0  0  0
  2 19  1  0  0  0
  3  9  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4  8  1  0  0  0
  4  9  2  0  0  0
  5  8  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  9 12  1  0  0  0
 10 12  2  0  0  0
 11 14  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 16  2  0  0  0
 13 17  1  0  0  0
 14 16  1  0  0  0
 14 28  1  0  0  0
 15 17  2  0  0  0
 15 27  1  0  0  0
 16 30  1  0  0  0
 17 29  1  0  0  0
M  END
>  <ID>
682

>  <ID_CPDBAS_original>
1217

>  <Chemical name>
Pyrimethamine

>  <CAS_RN>
58-14-0

>  <TD50_Rat>
NP

$$$$
7737
 OpenBabel09110715422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.7321    2.1900    0.0000 O   0  0  0  0  0
    2.0000   -2.8100    0.0000 O   0  0  0  0  0
    2.8660    1.6900    0.0000 N   0  0  0  0  0
    2.8660   -2.3100    0.0000 N   0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0
    2.8660   -1.3100    0.0000 C   0  0  0  0  0
    2.0000    0.1900    0.0000 C   0  0  0  0  0
    3.7321    0.1900    0.0000 C   0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0
    3.7321   -0.8100    0.0000 C   0  0  0  0  0
    3.7321    2.8100    0.0000 H   0  0  0  0  0
    2.3291    2.0000    0.0000 H   0  0  0  0  0
    1.4631    0.5000    0.0000 H   0  0  0  0  0
    4.2690    0.5000    0.0000 H   0  0  0  0  0
    1.4631   -1.1200    0.0000 H   0  0  0  0  0
    4.2690   -1.1200    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1 11  1  0  0  0
  2  4  2  0  0  0
  3  5  1  0  0  0
  3 12  1  0  0  0
  4  6  1  0  0  0
  5  7  1  0  0  0
  5  8  2  0  0  0
  6  9  1  0  0  0
  6 10  2  0  0  0
  7  9  2  0  0  0
  7 13  1  0  0  0
  8 10  1  0  0  0
  8 14  1  0  0  0
  9 15  1  0  0  0
 10 16  1  0  0  0
M  END
>  <ID>
683

>  <ID_CPDBAS_original>
1222

>  <Chemical name>
p-Benzoquinone dioxime

>  <CAS_RN>
105-11-3

>  <TD50_Rat>
106

$$$$
5359717
 OpenBabel09110715422D

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.2327    0.0000 O   0  0  0  0  0
    3.7321    1.7327    0.0000 O   0  0  0  0  0
    2.0000   -1.2673    0.0000 O   0  5  0  0  0
    2.8660   -0.7673    0.0000 N   0  3  0  0  0
    4.5981    0.2327    0.0000 N   0  0  0  0  0
    5.4641    0.7327    0.0000 N   0  0  0  0  0
    4.5981   -3.7673    0.0000 C   0  0  0  0  0
    4.5981    2.2327    0.0000 C   0  0  0  0  0
    5.4641    1.7327    0.0000 C   0  0  0  0  0
    3.7321   -1.2673    0.0000 C   0  0  0  0  0
    4.5981   -0.7673    0.0000 C   0  0  0  0  0
    4.5981   -2.7673    0.0000 C   0  0  0  0  0
    6.3301    2.2327    0.0000 C   0  0  0  0  0
    6.3301    3.2327    0.0000 C   0  0  0  0  0
    3.7321   -2.2673    0.0000 C   0  0  0  0  0
    5.4641   -1.2673    0.0000 C   0  0  0  0  0
    5.4641   -2.2673    0.0000 C   0  0  0  0  0
    7.2241    1.6980    0.0000 C   0  0  0  0  0
    7.2241    3.7673    0.0000 C   0  0  0  0  0
    8.1301    2.2119    0.0000 C   0  0  0  0  0
    8.1301    3.2535    0.0000 C   0  0  0  0  0
    4.5981    3.2327    0.0000 C   0  0  0  0  0
    5.4641    3.7327    0.0000 C   0  0  0  0  0
    4.0611    0.5427    0.0000 H   0  0  0  0  0
    5.2181   -3.7673    0.0000 H   0  0  0  0  0
    4.5981   -4.3873    0.0000 H   0  0  0  0  0
    3.9781   -3.7673    0.0000 H   0  0  0  0  0
    3.1951   -2.5773    0.0000 H   0  0  0  0  0
    6.0010   -0.9573    0.0000 H   0  0  0  0  0
    6.0010   -2.5773    0.0000 H   0  0  0  0  0
    7.2169    1.0780    0.0000 H   0  0  0  0  0
    7.2169    4.3873    0.0000 H   0  0  0  0  0
    8.6659    1.8998    0.0000 H   0  0  0  0  0
    8.6659    3.5656    0.0000 H   0  0  0  0  0
    4.0611    3.5427    0.0000 H   0  0  0  0  0
    5.4641    4.3527    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2  8  2  0  0  0
  3  4  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  5 24  1  0  0  0
  6  9  2  0  0  0
  7 12  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 16  1  0  0  0
 12 15  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 18  2  0  0  0
 14 19  2  0  0  0
 14 23  1  0  0  0
 15 28  1  0  0  0
 16 17  2  0  0  0
 16 29  1  0  0  0
 17 30  1  0  0  0
 18 20  1  0  0  0
 18 31  1  0  0  0
 19 21  1  0  0  0
 19 32  1  0  0  0
 20 21  2  0  0  0
 20 33  1  0  0  0
 21 34  1  0  0  0
 22 23  2  0  0  0
 22 35  1  0  0  0
 23 36  1  0  0  0
M  END
>  <ID>
684

>  <ID_CPDBAS_original>
1226

>  <Chemical name>
C.I. Pigment red 3

>  <CAS_RN>
2425-85-6

>  <TD50_Rat>
1170

$$$$
5360194
 OpenBabel09110715422D

 53 56  0  0  0  0  0  0  0  0999 V2000
    5.4641   -3.0000    0.0000 O   0  0  0  0  0
    9.7942   -4.5000    0.0000 O   0  0  0  0  0
    3.7321    6.0000    0.0000 O   0  0  0  0  0
    3.7321    1.0000    0.0000 O   0  0  0  0  0
    4.5981   -0.5000    0.0000 O   0  0  0  0  0
    8.9282   -6.0000    0.0000 O   0  5  0  0  0
    2.0000    6.0000    0.0000 O   0  5  0  0  0
    8.9282   -5.0000    0.0000 N   0  3  0  0  0
    2.8660    5.5000    0.0000 N   0  3  0  0  0
    7.1962   -2.0000    0.0000 N   0  0  0  0  0
    4.5981    2.5000    0.0000 N   0  0  0  0  0
    6.3301   -1.5000    0.0000 N   0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0
    8.0622   -4.5000    0.0000 C   0  0  0  0  0
    2.8660    4.5000    0.0000 C   0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0
    3.7321    3.0000    0.0000 C   0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    8.0622   -3.5000    0.0000 C   0  0  0  0  0
    3.7321    4.0000    0.0000 C   0  0  0  0  0
    6.3301   -4.5000    0.0000 C   0  0  0  0  0
    7.1962   -5.0000    0.0000 C   0  0  0  0  0
    2.0000    4.0000    0.0000 C   0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0
    8.0901   -0.5347    0.0000 C   0  0  0  0  0
    8.0901    1.5347    0.0000 C   0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0
    8.9962   -0.0208    0.0000 C   0  0  0  0  0
    8.9962    1.0208    0.0000 C   0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0
    7.7331   -1.6900    0.0000 H   0  0  0  0  0
    5.1350    2.8100    0.0000 H   0  0  0  0  0
    4.0611   -3.8100    0.0000 H   0  0  0  0  0
    4.9081   -4.0369    0.0000 H   0  0  0  0  0
    4.2881   -2.9631    0.0000 H   0  0  0  0  0
    8.5991   -3.1900    0.0000 H   0  0  0  0  0
    4.2690    4.3100    0.0000 H   0  0  0  0  0
    5.7932   -4.8100    0.0000 H   0  0  0  0  0
    7.1962   -5.6200    0.0000 H   0  0  0  0  0
    1.4631    4.3100    0.0000 H   0  0  0  0  0
    2.8660    1.8800    0.0000 H   0  0  0  0  0
    8.0829   -1.1546    0.0000 H   0  0  0  0  0
    8.0829    2.1546    0.0000 H   0  0  0  0  0
    1.4631    2.6900    0.0000 H   0  0  0  0  0
    9.5319   -0.3329    0.0000 H   0  0  0  0  0
    9.5319    1.3329    0.0000 H   0  0  0  0  0
    6.3301    2.1200    0.0000 H   0  0  0  0  0
  1 13  1  0  0  0
  1 17  1  0  0  0
  2  8  2  0  0  0
  3  9  2  0  0  0
  4 14  2  0  0  0
  5 15  2  0  0  0
  6  8  1  0  0  0
  7  9  1  0  0  0
  8 18  1  0  0  0
  9 19  1  0  0  0
 10 12  1  0  0  0
 10 20  1  0  0  0
 10 37  1  0  0  0
 11 14  1  0  0  0
 11 21  1  0  0  0
 11 38  1  0  0  0
 12 16  2  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 24  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 16 22  1  0  0  0
 17 20  2  0  0  0
 17 27  1  0  0  0
 18 25  2  0  0  0
 18 28  1  0  0  0
 19 26  1  0  0  0
 19 29  2  0  0  0
 20 25  1  0  0  0
 21 26  2  0  0  0
 21 30  1  0  0  0
 22 23  1  0  0  0
 22 31  2  0  0  0
 23 32  2  0  0  0
 23 36  1  0  0  0
 24 36  2  0  0  0
 25 42  1  0  0  0
 26 43  1  0  0  0
 27 28  2  0  0  0
 27 44  1  0  0  0
 28 45  1  0  0  0
 29 33  1  0  0  0
 29 46  1  0  0  0
 30 33  2  0  0  0
 30 47  1  0  0  0
 31 34  1  0  0  0
 31 48  1  0  0  0
 32 35  1  0  0  0
 32 49  1  0  0  0
 33 50  1  0  0  0
 34 35  2  0  0  0
 34 51  1  0  0  0
 35 52  1  0  0  0
 36 53  1  0  0  0
M  END
>  <ID>
685

>  <ID_CPDBAS_original>
1227

>  <Chemical name>
C.I. Pigment red 23

>  <CAS_RN>
6471-49-4

>  <TD50_Rat>
NP

$$$$
3465817
 OpenBabel09110715422D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.3301    2.8450    0.0000 O   0  0  0  0  0
    2.8660    0.8450    0.0000 O   0  0  0  0  0
    2.0000   -0.6550    0.0000 O   0  5  0  0  0
    2.8660   -0.1550    0.0000 N   0  3  0  0  0
    4.5981    0.8450    0.0000 N   0  0  0  0  0
    4.5981   -3.1550    0.0000 N   0  0  0  0  0
    5.4641    2.3450    0.0000 C   0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0
    3.7321   -0.6550    0.0000 C   0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0
    4.5981   -2.1550    0.0000 C   0  0  0  0  0
    3.7321   -1.6550    0.0000 C   0  0  0  0  0
    5.4641   -0.6550    0.0000 C   0  0  0  0  0
    5.4641   -1.6550    0.0000 C   0  0  0  0  0
    6.3301    3.4650    0.0000 H   0  0  0  0  0
    4.0611    1.1550    0.0000 H   0  0  0  0  0
    5.1350   -3.4650    0.0000 H   0  0  0  0  0
    4.0611   -3.4650    0.0000 H   0  0  0  0  0
    5.2520    2.9276    0.0000 H   0  0  0  0  0
    4.8535    2.2373    0.0000 H   0  0  0  0  0
    5.6762    0.7624    0.0000 H   0  0  0  0  0
    6.0747    1.4527    0.0000 H   0  0  0  0  0
    3.1951   -1.9650    0.0000 H   0  0  0  0  0
    6.0010   -0.3450    0.0000 H   0  0  0  0  0
    6.0010   -1.9650    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 15  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  5  8  1  0  0  0
  5 10  1  0  0  0
  5 16  1  0  0  0
  6 11  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 23  1  0  0  0
 13 14  2  0  0  0
 13 24  1  0  0  0
 14 25  1  0  0  0
M  END
>  <ID>
686

>  <ID_CPDBAS_original>
1236

>  <Chemical name>
HC red 3

>  <CAS_RN>
2871-01-4

>  <TD50_Rat>
NP

$$$$
5326170
 OpenBabel09110715422D

 84 89  0  0  0  0  0  0  0  0999 V2000
   10.9540   -2.0697    0.0000 O   0  0  0  0  0
    9.2094   -2.5737    0.0000 O   0  0  0  0  0
   12.3536   -0.5153    0.0000 O   0  0  0  0  0
   16.9356   -0.5862    0.0000 O   0  0  0  0  0
   15.6031   -2.0776    0.0000 O   0  0  0  0  0
   16.3102    1.3136    0.0000 O   0  0  0  0  0
    2.6726    1.9031    0.0000 O   0  0  0  0  0
    7.9357   -1.3999    0.0000 O   0  0  0  0  0
   12.7071    1.1803    0.0000 O   0  0  0  0  0
    8.6152    2.1163    0.0000 N   0  0  0  0  0
    6.1621    0.9988    0.0000 N   0  0  0  0  0
   11.9313   -2.2814    0.0000 C   0  0  0  0  0
    8.5317   -3.3090    0.0000 C   0  0  0  0  0
   17.6018    0.1596    0.0000 C   0  0  0  0  0
   15.9975    2.2634    0.0000 C   0  0  0  0  0
   14.9368   -2.8233    0.0000 C   0  0  0  0  0
    2.0000    2.6431    0.0000 C   0  0  0  0  0
   10.6486   -1.1175    0.0000 C   0  0  0  0  0
   11.3746   -0.3112    0.0000 C   0  0  0  0  0
    9.9668    0.9273    0.0000 C   0  0  0  0  0
    9.2698    0.1532    0.0000 C   0  0  0  0  0
    9.5891   -0.8837    0.0000 C   0  0  0  0  0
    7.9460    1.3731    0.0000 C   0  0  0  0  0
    9.6372    1.9154    0.0000 C   0  0  0  0  0
    8.3061    3.0673    0.0000 C   0  0  0  0  0
   11.0314    0.7181    0.0000 C   0  0  0  0  0
    8.2526    0.3776    0.0000 C   0  0  0  0  0
    7.3280    3.2752    0.0000 C   0  0  0  0  0
    8.9114   -1.6191    0.0000 C   0  0  0  0  0
   13.0198    0.2304    0.0000 C   0  0  0  0  0
    6.9679    1.5810    0.0000 C   0  0  0  0  0
   15.9566   -0.3820    0.0000 C   0  0  0  0  0
   15.6440    0.5678    0.0000 C   0  0  0  0  0
   15.2904   -1.1277    0.0000 C   0  0  0  0  0
    3.6498    2.1156    0.0000 C   0  0  0  0  0
    5.3584    1.5838    0.0000 C   0  0  0  0  0
    6.6589    2.5321    0.0000 C   0  0  0  0  0
   13.9988    0.0263    0.0000 C   0  0  0  0  0
    5.6648    2.5295    0.0000 C   0  0  0  0  0
    4.3492    1.3521    0.0000 C   0  0  0  0  0
   14.3114   -0.9236    0.0000 C   0  0  0  0  0
   14.6650    0.7720    0.0000 C   0  0  0  0  0
    3.9689    3.1007    0.0000 C   0  0  0  0  0
    4.9832    3.3090    0.0000 C   0  0  0  0  0
    6.1611    0.3788    0.0000 H   0  0  0  0  0
   11.8001   -2.8874    0.0000 H   0  0  0  0  0
   12.5372   -2.4126    0.0000 H   0  0  0  0  0
   12.0625   -1.6755    0.0000 H   0  0  0  0  0
    8.9877   -3.7292    0.0000 H   0  0  0  0  0
    8.0758   -2.8888    0.0000 H   0  0  0  0  0
    8.1116   -3.7649    0.0000 H   0  0  0  0  0
   18.0642   -0.2535    0.0000 H   0  0  0  0  0
   18.0149    0.6219    0.0000 H   0  0  0  0  0
   17.1395    0.5726    0.0000 H   0  0  0  0  0
   16.5865    2.4573    0.0000 H   0  0  0  0  0
   15.8037    2.8523    0.0000 H   0  0  0  0  0
   15.4086    2.0696    0.0000 H   0  0  0  0  0
   14.4745   -2.4102    0.0000 H   0  0  0  0  0
   14.5237   -3.2857    0.0000 H   0  0  0  0  0
   15.3991   -3.2364    0.0000 H   0  0  0  0  0
    2.4588    3.0601    0.0000 H   0  0  0  0  0
    1.5830    3.1018    0.0000 H   0  0  0  0  0
    1.5412    2.2260    0.0000 H   0  0  0  0  0
   11.2548   -1.2476    0.0000 H   0  0  0  0  0
   11.5673   -0.9005    0.0000 H   0  0  0  0  0
   10.4951    1.5280    0.0000 H   0  0  0  0  0
    8.7276   -0.4351    0.0000 H   0  0  0  0  0
    9.7750   -1.4752    0.0000 H   0  0  0  0  0
    7.4062    0.7827    0.0000 H   0  0  0  0  0
    9.6509    2.5353    0.0000 H   0  0  0  0  0
   10.2503    2.0080    0.0000 H   0  0  0  0  0
    8.9201    3.1536    0.0000 H   0  0  0  0  0
    8.3278    3.6869    0.0000 H   0  0  0  0  0
   11.6444    0.8107    0.0000 H   0  0  0  0  0
   11.0451    1.3379    0.0000 H   0  0  0  0  0
    8.2246   -0.2417    0.0000 H   0  0  0  0  0
    7.6376    0.2992    0.0000 H   0  0  0  0  0
    6.8022    3.6038    0.0000 H   0  0  0  0  0
    7.5602    3.8501    0.0000 H   0  0  0  0  0
    4.1650    0.7601    0.0000 H   0  0  0  0  0
   13.8984   -1.3859    0.0000 H   0  0  0  0  0
   14.4712    1.3609    0.0000 H   0  0  0  0  0
    3.5554    3.5626    0.0000 H   0  0  0  0  0
    5.1811    3.8966    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
 18  1  1  6  0  0
  2 13  1  0  0  0
  2 29  1  0  0  0
 19  3  1  6  0  0
  3 30  1  0  0  0
  4 14  1  0  0  0
  4 32  1  0  0  0
  5 16  1  0  0  0
  5 34  1  0  0  0
  6 15  1  0  0  0
  6 33  1  0  0  0
  7 17  1  0  0  0
  7 35  1  0  0  0
  8 29  2  0  0  0
  9 30  2  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 11 31  1  0  0  0
 11 36  1  0  0  0
 11 45  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 52  1  0  0  0
 14 53  1  0  0  0
 14 54  1  0  0  0
 15 55  1  0  0  0
 15 56  1  0  0  0
 15 57  1  0  0  0
 16 58  1  0  0  0
 16 59  1  0  0  0
 16 60  1  0  0  0
 17 61  1  0  0  0
 17 62  1  0  0  0
 17 63  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 18 64  1  0  0  0
 19 26  1  0  0  0
 19 65  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 20 26  1  0  0  0
 20 66  1  6  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 21 67  1  6  0  0
 22 29  1  6  0  0
 22 68  1  0  0  0
 23 27  1  0  0  0
 23 31  1  0  0  0
 23 69  1  6  0  0
 24 70  1  0  0  0
 24 71  1  0  0  0
 25 28  1  0  0  0
 25 72  1  0  0  0
 25 73  1  0  0  0
 26 74  1  0  0  0
 26 75  1  0  0  0
 27 76  1  0  0  0
 27 77  1  0  0  0
 28 37  1  0  0  0
 28 78  1  0  0  0
 28 79  1  0  0  0
 30 38  1  0  0  0
 31 37  2  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 33 42  1  0  0  0
 34 41  2  0  0  0
 35 40  2  0  0  0
 35 43  1  0  0  0
 36 39  2  0  0  0
 36 40  1  0  0  0
 37 39  1  0  0  0
 38 41  1  0  0  0
 38 42  2  0  0  0
 39 44  1  0  0  0
 40 80  1  0  0  0
 41 81  1  0  0  0
 42 82  1  0  0  0
 43 44  2  0  0  0
 43 83  1  0  0  0
 44 84  1  0  0  0
M  END
>  <ID>
687

>  <ID_CPDBAS_original>
1237

>  <Chemical name>
Reserpine

>  <CAS_RN>
50-55-5

>  <TD50_Rat>
0.306

$$$$
5054
 OpenBabel09110715422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.7321    1.6550    0.0000 O   0  0  0  0  0
    2.0000   -1.3450    0.0000 O   0  0  0  0  0
    3.7321    0.6550    0.0000 C   0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0
    3.7321   -1.3450    0.0000 C   0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0
    4.2690    1.9650    0.0000 H   0  0  0  0  0
    2.0000   -1.9650    0.0000 H   0  0  0  0  0
    2.3291    0.4650    0.0000 H   0  0  0  0  0
    5.1350    0.4650    0.0000 H   0  0  0  0  0
    3.7321   -1.9650    0.0000 H   0  0  0  0  0
    5.1350   -1.1550    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  9  1  0  0  0
  2  4  1  0  0  0
  2 10  1  0  0  0
  3  5  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4  7  2  0  0  0
  5 11  1  0  0  0
  6  8  2  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8 14  1  0  0  0
M  END
>  <ID>
688

>  <ID_CPDBAS_original>
1238

>  <Chemical name>
Resorcinol

>  <CAS_RN>
108-46-3

>  <TD50_Rat>
NP

$$$$
444795
 OpenBabel09110715422D

 50 50  0  0  0  0  0  0  0  0999 V2000
    8.1962    4.4400    0.0000 O   0  0  0  0  0
    6.4641    4.4400    0.0000 O   0  0  0  0  0
    2.0000   -3.5600    0.0000 C   0  0  0  0  0
    2.5000   -2.6940    0.0000 C   0  0  0  0  0
    5.5981    2.9400    0.0000 C   0  0  0  0  0
    3.8660   -0.0600    0.0000 C   0  0  0  0  0
    5.5981   -3.0600    0.0000 C   0  0  0  0  0
    3.0000   -3.5600    0.0000 C   0  0  0  0  0
    3.0000   -4.5600    0.0000 C   0  0  0  0  0
    3.8660   -5.0600    0.0000 C   0  0  0  0  0
    4.7321   -4.5600    0.0000 C   0  0  0  0  0
    7.3301    3.9400    0.0000 C   0  0  0  0  0
    6.4641    2.4400    0.0000 C   0  0  0  0  0
    4.7321   -0.5600    0.0000 C   0  0  0  0  0
    7.3301    2.9400    0.0000 C   0  0  0  0  0
    5.5981   -0.0600    0.0000 C   0  0  0  0  0
    6.4641    1.4400    0.0000 C   0  0  0  0  0
    5.5981    0.9400    0.0000 C   0  0  0  0  0
    4.7321   -1.5600    0.0000 C   0  0  0  0  0
    3.8660   -2.0600    0.0000 C   0  0  0  0  0
    4.7321   -3.5600    0.0000 C   0  0  0  0  0
    3.8660   -3.0600    0.0000 C   0  0  0  0  0
    8.1962    5.0600    0.0000 H   0  0  0  0  0
    1.9631   -3.0040    0.0000 H   0  0  0  0  0
    2.1900   -2.1570    0.0000 H   0  0  0  0  0
    3.0369   -2.3840    0.0000 H   0  0  0  0  0
    2.0000   -4.1800    0.0000 H   0  0  0  0  0
    1.3800   -3.5600    0.0000 H   0  0  0  0  0
    2.0000   -2.9400    0.0000 H   0  0  0  0  0
    5.9081    3.4769    0.0000 H   0  0  0  0  0
    5.0611    3.2500    0.0000 H   0  0  0  0  0
    5.2881    2.4031    0.0000 H   0  0  0  0  0
    4.1760    0.4769    0.0000 H   0  0  0  0  0
    3.3291    0.2500    0.0000 H   0  0  0  0  0
    3.5560   -0.5969    0.0000 H   0  0  0  0  0
    5.9081   -3.5969    0.0000 H   0  0  0  0  0
    6.1350   -2.7500    0.0000 H   0  0  0  0  0
    5.2881   -2.5231    0.0000 H   0  0  0  0  0
    2.7879   -5.1426    0.0000 H   0  0  0  0  0
    2.3894   -4.4523    0.0000 H   0  0  0  0  0
    3.4675   -5.5349    0.0000 H   0  0  0  0  0
    4.2646   -5.5349    0.0000 H   0  0  0  0  0
    4.9441   -5.1426    0.0000 H   0  0  0  0  0
    5.3426   -4.4523    0.0000 H   0  0  0  0  0
    7.8671    2.6300    0.0000 H   0  0  0  0  0
    6.1350   -0.3700    0.0000 H   0  0  0  0  0
    7.0010    1.1300    0.0000 H   0  0  0  0  0
    5.0611    1.2500    0.0000 H   0  0  0  0  0
    5.2690   -1.8700    0.0000 H   0  0  0  0  0
    3.3291   -1.7500    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  1 23  1  0  0  0
  2 12  2  0  0  0
  3  8  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  8  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5 13  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6 14  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7 21  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 21  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 15  1  0  0  0
 13 15  2  0  0  0
 13 17  1  0  0  0
 14 16  2  0  0  0
 14 19  1  0  0  0
 15 45  1  0  0  0
 16 18  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 22  1  0  0  0
 20 50  1  0  0  0
 21 22  2  0  0  0
M  END
>  <ID>
689

>  <ID_CPDBAS_original>
1239

>  <Chemical name>
trans-Retinoic acid

>  <CAS_RN>
302-79-4

>  <TD50_Rat>
NP

$$$$
638034
 OpenBabel09110715422D

 56 56  0  0  0  0  0  0  0  0999 V2000
    8.1962    4.0000    0.0000 O   0  0  0  0  0
    7.3301    5.5000    0.0000 O   0  0  0  0  0
    7.3301    3.5000    0.0000 C   0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0
    2.5000   -3.1340    0.0000 C   0  0  0  0  0
    9.0622    5.5000    0.0000 C   0  0  0  0  0
    5.5981    2.5000    0.0000 C   0  0  0  0  0
    3.8660   -0.5000    0.0000 C   0  0  0  0  0
    5.5981   -3.5000    0.0000 C   0  0  0  0  0
    3.0000   -4.0000    0.0000 C   0  0  0  0  0
    3.0000   -5.0000    0.0000 C   0  0  0  0  0
    3.8660   -5.5000    0.0000 C   0  0  0  0  0
    4.7321   -5.0000    0.0000 C   0  0  0  0  0
    8.1962    5.0000    0.0000 C   0  0  0  0  0
    6.4641    2.0000    0.0000 C   0  0  0  0  0
    4.7321   -1.0000    0.0000 C   0  0  0  0  0
    7.3301    2.5000    0.0000 C   0  0  0  0  0
    5.5981   -0.5000    0.0000 C   0  0  0  0  0
    6.4641    1.0000    0.0000 C   0  0  0  0  0
    5.5981    0.5000    0.0000 C   0  0  0  0  0
    4.7321   -2.0000    0.0000 C   0  0  0  0  0
    3.8660   -2.5000    0.0000 C   0  0  0  0  0
    4.7321   -4.0000    0.0000 C   0  0  0  0  0
    3.8660   -3.5000    0.0000 C   0  0  0  0  0
    6.7195    3.3923    0.0000 H   0  0  0  0  0
    7.1181    4.0826    0.0000 H   0  0  0  0  0
    3.0369   -2.8240    0.0000 H   0  0  0  0  0
    2.1900   -2.5970    0.0000 H   0  0  0  0  0
    2.0000   -4.6200    0.0000 H   0  0  0  0  0
    1.3800   -4.0000    0.0000 H   0  0  0  0  0
    2.0000   -3.3800    0.0000 H   0  0  0  0  0
    1.9631   -3.4440    0.0000 H   0  0  0  0  0
    9.3722    4.9631    0.0000 H   0  0  0  0  0
    9.5991    5.8100    0.0000 H   0  0  0  0  0
    8.7522    6.0369    0.0000 H   0  0  0  0  0
    5.2881    1.9631    0.0000 H   0  0  0  0  0
    5.9081    3.0369    0.0000 H   0  0  0  0  0
    5.0611    2.8100    0.0000 H   0  0  0  0  0
    4.1760    0.0369    0.0000 H   0  0  0  0  0
    3.3291   -0.1900    0.0000 H   0  0  0  0  0
    3.5560   -1.0369    0.0000 H   0  0  0  0  0
    5.9081   -4.0369    0.0000 H   0  0  0  0  0
    6.1350   -3.1900    0.0000 H   0  0  0  0  0
    5.2881   -2.9631    0.0000 H   0  0  0  0  0
    2.7879   -5.5826    0.0000 H   0  0  0  0  0
    2.3894   -4.8923    0.0000 H   0  0  0  0  0
    3.4675   -5.9749    0.0000 H   0  0  0  0  0
    4.2646   -5.9749    0.0000 H   0  0  0  0  0
    4.9441   -5.5826    0.0000 H   0  0  0  0  0
    5.3426   -4.8923    0.0000 H   0  0  0  0  0
    7.8671    2.1900    0.0000 H   0  0  0  0  0
    6.1350   -0.8100    0.0000 H   0  0  0  0  0
    7.0010    0.6900    0.0000 H   0  0  0  0  0
    5.0611    0.8100    0.0000 H   0  0  0  0  0
    5.2690   -2.3100    0.0000 H   0  0  0  0  0
    3.3291   -2.1900    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1 14  1  0  0  0
  2 14  2  0  0  0
  3 17  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4 10  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5 10  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  5 32  1  0  0  0
  6 14  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7 15  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 16  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 23  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 23  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 15 17  2  0  0  0
 15 19  1  0  0  0
 16 18  2  0  0  0
 16 21  1  0  0  0
 17 51  1  0  0  0
 18 20  1  0  0  0
 18 52  1  0  0  0
 19 20  2  0  0  0
 19 53  1  0  0  0
 20 54  1  0  0  0
 21 22  2  0  0  0
 21 55  1  0  0  0
 22 24  1  0  0  0
 22 56  1  0  0  0
 23 24  2  0  0  0
M  END
>  <ID>
690

>  <ID_CPDBAS_original>
1240

>  <Chemical name>
Retinol acetate

>  <CAS_RN>
127-47-9

>  <TD50_Rat>
125

$$$$
5280531
 OpenBabel09110715422D

 98 98  0  0  0  0  0  0  0  0999 V2000
    8.1962   -1.2500    0.0000 O   0  0  0  0  0
    7.3301    0.2500    0.0000 O   0  0  0  0  0
   11.6603    5.7500    0.0000 C   0  0  0  0  0
   11.6603    4.7500    0.0000 C   0  0  0  0  0
   12.5263    6.2500    0.0000 C   0  0  0  0  0
   10.7942    4.2500    0.0000 C   0  0  0  0  0
   12.5263    7.2500    0.0000 C   0  0  0  0  0
   10.7942    3.2500    0.0000 C   0  0  0  0  0
   13.3923    7.7500    0.0000 C   0  0  0  0  0
    9.9282    2.7500    0.0000 C   0  0  0  0  0
   13.3923    8.7500    0.0000 C   0  0  0  0  0
    9.9282    1.7500    0.0000 C   0  0  0  0  0
   14.2583    9.2500    0.0000 C   0  0  0  0  0
    9.0622    1.2500    0.0000 C   0  0  0  0  0
   14.2583   10.2500    0.0000 C   0  0  0  0  0
    9.0622    0.2500    0.0000 C   0  0  0  0  0
    7.3301   -1.7500    0.0000 C   0  0  0  0  0
   15.1244   10.7500    0.0000 C   0  0  0  0  0
    2.5000   -8.3840    0.0000 C   0  0  0  0  0
    2.0000   -9.2500    0.0000 C   0  0  0  0  0
    5.5981   -2.7500    0.0000 C   0  0  0  0  0
    3.8660   -5.7500    0.0000 C   0  0  0  0  0
    5.5981   -8.7500    0.0000 C   0  0  0  0  0
    3.0000   -9.2500    0.0000 C   0  0  0  0  0
    3.0000  -10.2500    0.0000 C   0  0  0  0  0
    3.8660  -10.7500    0.0000 C   0  0  0  0  0
    4.7321  -10.2500    0.0000 C   0  0  0  0  0
    8.1962   -0.2500    0.0000 C   0  0  0  0  0
    6.4641   -3.2500    0.0000 C   0  0  0  0  0
    4.7321   -6.2500    0.0000 C   0  0  0  0  0
    7.3301   -2.7500    0.0000 C   0  0  0  0  0
    5.5981   -5.7500    0.0000 C   0  0  0  0  0
    6.4641   -4.2500    0.0000 C   0  0  0  0  0
    5.5981   -4.7500    0.0000 C   0  0  0  0  0
    4.7321   -7.2500    0.0000 C   0  0  0  0  0
    3.8660   -7.7500    0.0000 C   0  0  0  0  0
    4.7321   -9.2500    0.0000 C   0  0  0  0  0
    3.8660   -8.7500    0.0000 C   0  0  0  0  0
   11.0497    5.6423    0.0000 H   0  0  0  0  0
   11.4482    6.3326    0.0000 H   0  0  0  0  0
   12.2708    4.8577    0.0000 H   0  0  0  0  0
   11.8723    4.1674    0.0000 H   0  0  0  0  0
   12.7383    5.6674    0.0000 H   0  0  0  0  0
   13.1369    6.3577    0.0000 H   0  0  0  0  0
   10.5822    4.8326    0.0000 H   0  0  0  0  0
   10.1836    4.1423    0.0000 H   0  0  0  0  0
   11.9157    7.1423    0.0000 H   0  0  0  0  0
   12.3142    7.8326    0.0000 H   0  0  0  0  0
   11.4048    3.3577    0.0000 H   0  0  0  0  0
   11.0063    2.6674    0.0000 H   0  0  0  0  0
   14.0029    7.8577    0.0000 H   0  0  0  0  0
   13.6044    7.1674    0.0000 H   0  0  0  0  0
    9.3176    2.6423    0.0000 H   0  0  0  0  0
    9.7162    3.3326    0.0000 H   0  0  0  0  0
   12.7817    8.6423    0.0000 H   0  0  0  0  0
   13.1803    9.3326    0.0000 H   0  0  0  0  0
   10.5388    1.8577    0.0000 H   0  0  0  0  0
   10.1403    1.1674    0.0000 H   0  0  0  0  0
   14.4704    8.6674    0.0000 H   0  0  0  0  0
   14.8689    9.3577    0.0000 H   0  0  0  0  0
    8.4516    1.1423    0.0000 H   0  0  0  0  0
    8.8501    1.8326    0.0000 H   0  0  0  0  0
   14.0463   10.8326    0.0000 H   0  0  0  0  0
   13.6477   10.1423    0.0000 H   0  0  0  0  0
    9.2742   -0.3326    0.0000 H   0  0  0  0  0
    9.6728    0.3577    0.0000 H   0  0  0  0  0
    7.1181   -1.1674    0.0000 H   0  0  0  0  0
    6.7195   -1.8577    0.0000 H   0  0  0  0  0
   15.4344   10.2131    0.0000 H   0  0  0  0  0
   15.6613   11.0600    0.0000 H   0  0  0  0  0
   14.8144   11.2869    0.0000 H   0  0  0  0  0
    1.9631   -8.6940    0.0000 H   0  0  0  0  0
    2.1900   -7.8470    0.0000 H   0  0  0  0  0
    3.0369   -8.0740    0.0000 H   0  0  0  0  0
    2.0000   -9.8700    0.0000 H   0  0  0  0  0
    1.3800   -9.2500    0.0000 H   0  0  0  0  0
    2.0000   -8.6300    0.0000 H   0  0  0  0  0
    5.9081   -2.2131    0.0000 H   0  0  0  0  0
    5.0611   -2.4400    0.0000 H   0  0  0  0  0
    5.2881   -3.2869    0.0000 H   0  0  0  0  0
    4.1760   -5.2131    0.0000 H   0  0  0  0  0
    3.3291   -5.4400    0.0000 H   0  0  0  0  0
    3.5560   -6.2869    0.0000 H   0  0  0  0  0
    5.2881   -8.2131    0.0000 H   0  0  0  0  0
    6.1350   -8.4400    0.0000 H   0  0  0  0  0
    5.9081   -9.2869    0.0000 H   0  0  0  0  0
    2.7879  -10.8326    0.0000 H   0  0  0  0  0
    2.3894  -10.1423    0.0000 H   0  0  0  0  0
    4.2646  -11.2249    0.0000 H   0  0  0  0  0
    3.4675  -11.2249    0.0000 H   0  0  0  0  0
    5.3426  -10.1423    0.0000 H   0  0  0  0  0
    4.9441  -10.8326    0.0000 H   0  0  0  0  0
    7.8671   -3.0600    0.0000 H   0  0  0  0  0
    6.1350   -6.0600    0.0000 H   0  0  0  0  0
    7.0010   -4.5600    0.0000 H   0  0  0  0  0
    5.0611   -4.4400    0.0000 H   0  0  0  0  0
    5.2690   -7.5600    0.0000 H   0  0  0  0  0
    3.3291   -7.4400    0.0000 H   0  0  0  0  0
  1 17  1  0  0  0
  1 28  1  0  0  0
  2 28  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  6  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  7  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  8  1  0  0  0
  6 45  1  0  0  0
  6 46  1  0  0  0
  7  9  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8 10  1  0  0  0
  8 49  1  0  0  0
  8 50  1  0  0  0
  9 11  1  0  0  0
  9 51  1  0  0  0
  9 52  1  0  0  0
 10 12  1  0  0  0
 10 53  1  0  0  0
 10 54  1  0  0  0
 11 13  1  0  0  0
 11 55  1  0  0  0
 11 56  1  0  0  0
 12 14  1  0  0  0
 12 57  1  0  0  0
 12 58  1  0  0  0
 13 15  1  0  0  0
 13 59  1  0  0  0
 13 60  1  0  0  0
 14 16  1  0  0  0
 14 61  1  0  0  0
 14 62  1  0  0  0
 15 18  1  0  0  0
 15 63  1  0  0  0
 15 64  1  0  0  0
 16 28  1  0  0  0
 16 65  1  0  0  0
 16 66  1  0  0  0
 17 31  1  0  0  0
 17 67  1  0  0  0
 17 68  1  0  0  0
 18 69  1  0  0  0
 18 70  1  0  0  0
 18 71  1  0  0  0
 19 24  1  0  0  0
 19 72  1  0  0  0
 19 73  1  0  0  0
 19 74  1  0  0  0
 20 24  1  0  0  0
 20 75  1  0  0  0
 20 76  1  0  0  0
 20 77  1  0  0  0
 21 29  1  0  0  0
 21 78  1  0  0  0
 21 79  1  0  0  0
 21 80  1  0  0  0
 22 30  1  0  0  0
 22 81  1  0  0  0
 22 82  1  0  0  0
 22 83  1  0  0  0
 23 37  1  0  0  0
 23 84  1  0  0  0
 23 85  1  0  0  0
 23 86  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 87  1  0  0  0
 25 88  1  0  0  0
 26 27  1  0  0  0
 26 89  1  0  0  0
 26 90  1  0  0  0
 27 37  1  0  0  0
 27 91  1  0  0  0
 27 92  1  0  0  0
 29 31  2  0  0  0
 29 33  1  0  0  0
 30 32  2  0  0  0
 30 35  1  0  0  0
 31 93  1  0  0  0
 32 34  1  0  0  0
 32 94  1  0  0  0
 33 34  2  0  0  0
 33 95  1  0  0  0
 34 96  1  0  0  0
 35 36  2  0  0  0
 35 97  1  0  0  0
 36 38  1  0  0  0
 36 98  1  0  0  0
 37 38  2  0  0  0
M  END
>  <ID>
691

>  <ID_CPDBAS_original>
1241

>  <Chemical name>
All-trans-retinyl palmitate

>  <CAS_RN>
79-81-2

>  <TD50_Rat>
NP

$$$$
5281743
 OpenBabel09110715422D

 50 52  0  0  0  0  0  0  0  0999 V2000
    8.6670   -0.9109    0.0000 O   0  0  0  0  0
    7.5675    0.3566    0.0000 O   0  0  0  0  0
    6.1279   -1.9626    0.0000 O   0  0  0  0  0
    4.3959    0.0374    0.0000 O   0  0  0  0  0
    7.8600   -1.9626    0.0000 O   0  0  0  0  0
    3.5298    1.5374    0.0000 O   0  0  0  0  0
    2.5836   -1.7673    0.0000 N   0  0  0  0  0
    7.9599   -0.2037    0.0000 C   0  0  0  0  0
    5.2619   -0.4626    0.0000 C   0  0  0  0  0
    4.3959    3.0374    0.0000 C   0  0  0  0  0
    6.9939   -0.4626    0.0000 C   0  0  0  0  0
    3.5298   -0.4626    0.0000 C   0  0  0  0  0
    6.1279    0.0374    0.0000 C   0  0  0  0  0
    3.5298   -1.4626    0.0000 C   0  0  0  0  0
    2.0000   -0.9626    0.0000 C   0  0  0  0  0
    2.5836   -0.1578    0.0000 C   0  0  0  0  0
    6.1279    1.0374    0.0000 C   0  0  0  0  0
    5.2619   -1.4626    0.0000 C   0  0  0  0  0
    3.1979   -3.0374    0.0000 C   0  0  0  0  0
    5.2619    2.5374    0.0000 C   0  0  0  0  0
    6.9939   -1.4626    0.0000 C   0  0  0  0  0
    4.3959    1.0374    0.0000 C   0  0  0  0  0
    5.2619    1.5374    0.0000 C   0  0  0  0  0
    4.3959   -1.9626    0.0000 C   0  0  0  0  0
    4.1867   -2.9344    0.0000 C   0  0  0  0  0
    9.2658   -0.7504    0.0000 H   0  0  0  0  0
    7.3055    0.9185    0.0000 H   0  0  0  0  0
    8.4677    0.1519    0.0000 H   0  0  0  0  0
    7.6978    0.3582    0.0000 H   0  0  0  0  0
    4.7249   -0.7726    0.0000 H   0  0  0  0  0
    4.9519    0.0744    0.0000 H   0  0  0  0  0
    5.5719   -0.9995    0.0000 H   0  0  0  0  0
    4.7059    3.5744    0.0000 H   0  0  0  0  0
    3.8589    3.3474    0.0000 H   0  0  0  0  0
    4.0859    2.5005    0.0000 H   0  0  0  0  0
    3.4452    0.3329    0.0000 H   0  0  0  0  0
    6.1279   -0.5826    0.0000 H   0  0  0  0  0
    2.8370   -1.0626    0.0000 H   0  0  0  0  0
    1.5391   -1.3773    0.0000 H   0  0  0  0  0
    1.5391   -0.5478    0.0000 H   0  0  0  0  0
    2.0462    0.1514    0.0000 H   0  0  0  0  0
    2.8346    0.4091    0.0000 H   0  0  0  0  0
    6.7385    0.9298    0.0000 H   0  0  0  0  0
    6.3400    1.6200    0.0000 H   0  0  0  0  0
    5.6604   -0.9876    0.0000 H   0  0  0  0  0
    4.8634   -0.9876    0.0000 H   0  0  0  0  0
    3.3329   -3.6426    0.0000 H   0  0  0  0  0
    2.6124   -3.2412    0.0000 H   0  0  0  0  0
    5.7988    2.8474    0.0000 H   0  0  0  0  0
    4.6007   -3.3958    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 26  1  0  0  0
 11  2  1  1  0  0
  2 27  1  0  0  0
  3 18  1  0  0  0
  3 21  1  0  0  0
  4 12  1  0  0  0
  4 22  1  0  0  0
  5 21  2  0  0  0
  6 22  2  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  7 19  1  0  0  0
  8 11  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
 13  9  1  6  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 20  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 13  1  0  0  0
 11 21  1  0  0  0
 12 14  1  0  0  0
 12 16  1  0  0  0
 12 36  1  6  0  0
 13 17  1  0  0  0
 13 37  1  0  0  0
 14 24  1  0  0  0
 14 38  1  6  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 23  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 24  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 25  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 23  2  0  0  0
 20 49  1  0  0  0
 22 23  1  0  0  0
 24 25  2  0  0  0
 25 50  1  0  0  0
M  END
>  <ID>
692

>  <ID_CPDBAS_original>
1242

>  <Chemical name>
Retrorsine

>  <CAS_RN>
480-54-6

>  <TD50_Rat>
862

$$$$
5381226
 OpenBabel09110715422D

117121  0  0  0  0  0  0  0  0999 V2000
   14.8517   -2.1246    0.0000 O   0  0  0  0  0
   14.5726   -0.3896    0.0000 O   0  0  0  0  0
   11.6990    0.0653    0.0000 O   0  0  0  0  0
   10.1392    2.1718    0.0000 O   0  0  0  0  0
    7.7633    0.8829    0.0000 O   0  0  0  0  0
    9.5124    0.8443    0.0000 O   0  0  0  0  0
   11.9503   -2.7302    0.0000 O   0  0  0  0  0
   11.4575   -2.2625    0.0000 O   0  0  0  0  0
   15.4094    1.1268    0.0000 O   0  0  0  0  0
    8.9843    0.3056    0.0000 O   0  0  0  0  0
    9.3958   -3.8115    0.0000 O   0  0  0  0  0
    8.1060   -3.1300    0.0000 O   0  0  0  0  0
    5.4564   -1.6229    0.0000 N   0  0  0  0  0
    4.5923   -2.1262    0.0000 N   0  0  0  0  0
    2.8641   -3.1329    0.0000 N   0  0  0  0  0
    7.2563    0.4231    0.0000 N   0  0  0  0  0
   15.2119   -3.0575    0.0000 C   0  0  0  0  0
    2.0000   -3.6362    0.0000 C   0  0  0  0  0
   10.4947   -4.0003    0.0000 C   0  0  0  0  0
   13.2922    1.3933    0.0000 C   0  0  0  0  0
   12.3362    2.5668    0.0000 C   0  0  0  0  0
   12.2801   -2.0698    0.0000 C   0  0  0  0  0
   11.5658    3.5618    0.0000 C   0  0  0  0  0
   16.3043   -0.3561    0.0000 C   0  0  0  0  0
    7.3920    2.4185    0.0000 C   0  0  0  0  0
   11.7053   -0.7690    0.0000 C   0  0  0  0  0
   11.0524   -3.1702    0.0000 C   0  0  0  0  0
   12.4525    0.7227    0.0000 C   0  0  0  0  0
   13.5913   -0.5823    0.0000 C   0  0  0  0  0
   11.0147    1.6886    0.0000 C   0  0  0  0  0
   13.3986    0.3990    0.0000 C   0  0  0  0  0
   12.0124    1.6207    0.0000 C   0  0  0  0  0
   13.0337   -1.4124    0.0000 C   0  0  0  0  0
   13.8638   -1.9700    0.0000 C   0  0  0  0  0
   11.0826    2.6863    0.0000 C   0  0  0  0  0
    3.7243   -1.6295    0.0000 C   0  0  0  0  0
    4.5961   -3.1262    0.0000 C   0  0  0  0  0
    2.8602   -2.1329    0.0000 C   0  0  0  0  0
    3.7320   -3.6295    0.0000 C   0  0  0  0  0
   15.4288    0.1270    0.0000 C   0  0  0  0  0
    6.3243   -2.1195    0.0000 C   0  0  0  0  0
    8.1542    0.8632    0.0000 C   0  0  0  0  0
    7.1884   -1.6162    0.0000 C   0  0  0  0  0
    7.1884   -0.5746    0.0000 C   0  0  0  0  0
    8.2221    1.8609    0.0000 C   0  0  0  0  0
   10.0636   -3.0672    0.0000 C   0  0  0  0  0
    8.0945   -2.1300    0.0000 C   0  0  0  0  0
    8.0945   -0.0607    0.0000 C   0  0  0  0  0
   12.8979   -3.4078    0.0000 C   0  0  0  0  0
   13.7959   -2.9677    0.0000 C   0  0  0  0  0
   10.4251    3.4398    0.0000 C   0  0  0  0  0
    9.1201    2.3010    0.0000 C   0  0  0  0  0
    9.4439    3.2471    0.0000 C   0  0  0  0  0
    9.8544   -0.0954    0.0000 C   0  0  0  0  0
   10.7205   -1.5954    0.0000 C   0  0  0  0  0
   10.7205   -0.5954    0.0000 C   0  0  0  0  0
    8.9884   -0.5954    0.0000 C   0  0  0  0  0
    9.8544   -2.0954    0.0000 C   0  0  0  0  0
    8.9884   -1.5954    0.0000 C   0  0  0  0  0
   11.1124    0.2660    0.0000 H   0  0  0  0  0
   10.1274    2.7918    0.0000 H   0  0  0  0  0
    7.2930    1.2869    0.0000 H   0  0  0  0  0
    8.9018    0.9520    0.0000 H   0  0  0  0  0
    5.4540   -1.0029    0.0000 H   0  0  0  0  0
    6.7416    0.7689    0.0000 H   0  0  0  0  0
   14.6335   -3.2808    0.0000 H   0  0  0  0  0
   15.4351   -3.6359    0.0000 H   0  0  0  0  0
   15.7903   -2.8342    0.0000 H   0  0  0  0  0
    1.6879   -3.1005    0.0000 H   0  0  0  0  0
    1.4643   -3.9483    0.0000 H   0  0  0  0  0
    2.3121   -4.1719    0.0000 H   0  0  0  0  0
   11.0093   -4.3461    0.0000 H   0  0  0  0  0
   10.1489   -4.5149    0.0000 H   0  0  0  0  0
    9.9801   -3.6546    0.0000 H   0  0  0  0  0
   12.6757    1.3273    0.0000 H   0  0  0  0  0
   13.2263    2.0098    0.0000 H   0  0  0  0  0
   13.9087    1.4593    0.0000 H   0  0  0  0  0
   11.7496    2.7676    0.0000 H   0  0  0  0  0
   12.5370    3.1534    0.0000 H   0  0  0  0  0
   12.9228    2.3661    0.0000 H   0  0  0  0  0
   12.6877   -2.5370    0.0000 H   0  0  0  0  0
   11.8130   -2.4774    0.0000 H   0  0  0  0  0
   11.8725   -1.6026    0.0000 H   0  0  0  0  0
   11.0229    3.8614    0.0000 H   0  0  0  0  0
   11.8653    4.1046    0.0000 H   0  0  0  0  0
   12.1086    3.2623    0.0000 H   0  0  0  0  0
   16.6038    0.1867    0.0000 H   0  0  0  0  0
   16.8471   -0.6557    0.0000 H   0  0  0  0  0
   16.0047   -0.8990    0.0000 H   0  0  0  0  0
    7.0463    1.9039    0.0000 H   0  0  0  0  0
    6.8774    2.7643    0.0000 H   0  0  0  0  0
    7.7378    2.9332    0.0000 H   0  0  0  0  0
   11.5976   -1.3796    0.0000 H   0  0  0  0  0
   12.3159   -0.8767    0.0000 H   0  0  0  0  0
   11.8129   -0.1584    0.0000 H   0  0  0  0  0
   12.5720    0.1144    0.0000 H   0  0  0  0  0
   14.1341   -0.8819    0.0000 H   0  0  0  0  0
   10.5476    1.2809    0.0000 H   0  0  0  0  0
   13.9554    0.6718    0.0000 H   0  0  0  0  0
   12.5908    1.8440    0.0000 H   0  0  0  0  0
   12.4471   -1.2116    0.0000 H   0  0  0  0  0
   14.3309   -1.5624    0.0000 H   0  0  0  0  0
   11.6910    2.8057    0.0000 H   0  0  0  0  0
    4.8104   -3.7080    0.0000 H   0  0  0  0  0
    5.2063   -3.0162    0.0000 H   0  0  0  0  0
    3.3240   -1.1561    0.0000 H   0  0  0  0  0
    4.1210   -1.1531    0.0000 H   0  0  0  0  0
    2.2501   -2.2429    0.0000 H   0  0  0  0  0
    2.6459   -1.5511    0.0000 H   0  0  0  0  0
    4.1324   -4.1029    0.0000 H   0  0  0  0  0
    3.3353   -4.1060    0.0000 H   0  0  0  0  0
    6.3267   -2.7395    0.0000 H   0  0  0  0  0
   12.8558   -4.0264    0.0000 H   0  0  0  0  0
   14.3105   -3.3134    0.0000 H   0  0  0  0  0
   10.6259    4.0264    0.0000 H   0  0  0  0  0
    9.4855    1.8001    0.0000 H   0  0  0  0  0
    9.0362    3.7142    0.0000 H   0  0  0  0  0
  1 17  1  0  0  0
 34  1  1  1  0  0
 29  2  1  6  0  0
  2 40  1  0  0  0
 28  3  1  6  0  0
  3 60  1  0  0  0
 30  4  1  1  0  0
  4 61  1  0  0  0
  5 48  1  0  0  0
  5 62  1  0  0  0
  6 54  1  0  0  0
  6 63  1  0  0  0
  7 27  1  0  0  0
  7 49  1  0  0  0
  8 27  1  0  0  0
  8 55  1  0  0  0
  9 40  2  0  0  0
 10 42  2  0  0  0
 11 46  2  0  0  0
 12 47  2  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 64  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 18  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 42  1  0  0  0
 16 44  1  0  0  0
 16 65  1  0  0  0
 17 66  1  0  0  0
 17 67  1  0  0  0
 17 68  1  0  0  0
 18 69  1  0  0  0
 18 70  1  0  0  0
 18 71  1  0  0  0
 27 19  1  1  0  0
 19 72  1  0  0  0
 19 73  1  0  0  0
 19 74  1  0  0  0
 31 20  1  1  0  0
 20 75  1  0  0  0
 20 76  1  0  0  0
 20 77  1  0  0  0
 32 21  1  1  0  0
 21 78  1  0  0  0
 21 79  1  0  0  0
 21 80  1  0  0  0
 33 22  1  1  0  0
 22 81  1  0  0  0
 22 82  1  0  0  0
 22 83  1  0  0  0
 35 23  1  6  0  0
 23 84  1  0  0  0
 23 85  1  0  0  0
 23 86  1  0  0  0
 24 40  1  0  0  0
 24 87  1  0  0  0
 24 88  1  0  0  0
 24 89  1  0  0  0
 25 45  1  0  0  0
 25 90  1  0  0  0
 25 91  1  0  0  0
 25 92  1  0  0  0
 26 56  1  0  0  0
 26 93  1  0  0  0
 26 94  1  0  0  0
 26 95  1  0  0  0
 27 46  1  0  0  0
 28 31  1  0  0  0
 28 32  1  0  0  0
 28 96  1  0  0  0
 29 31  1  0  0  0
 29 33  1  0  0  0
 29 97  1  0  0  0
 30 32  1  0  0  0
 30 35  1  0  0  0
 30 98  1  0  0  0
 31 99  1  0  0  0
 32100  1  0  0  0
 33 34  1  0  0  0
 33101  1  0  0  0
 34 50  1  0  0  0
 34102  1  0  0  0
 35 51  1  0  0  0
 35103  1  0  0  0
 36 38  1  0  0  0
 36106  1  0  0  0
 36107  1  0  0  0
 37 39  1  0  0  0
 37104  1  0  0  0
 37105  1  0  0  0
 38108  1  0  0  0
 38109  1  0  0  0
 39110  1  0  0  0
 39111  1  0  0  0
 41 43  2  0  0  0
 41112  1  0  0  0
 42 45  1  0  0  0
 43 44  1  0  0  0
 43 47  1  0  0  0
 44 48  2  0  0  0
 45 52  2  0  0  0
 46 58  1  0  0  0
 47 59  1  0  0  0
 48 57  1  0  0  0
 49 50  2  0  0  0
 49113  1  0  0  0
 50114  1  0  0  0
 51 53  2  0  0  0
 51115  1  0  0  0
 52 53  1  0  0  0
 52116  1  0  0  0
 53117  1  0  0  0
 54 56  2  0  0  0
 54 57  1  0  0  0
 55 56  1  0  0  0
 55 58  2  0  0  0
 57 59  2  0  0  0
 58 59  1  0  0  0
M  END
>  <ID>
693

>  <ID_CPDBAS_original>
1244

>  <Chemical name>
Rifampicin

>  <CAS_RN>
13292-46-1

>  <TD50_Rat>
NP

$$$$
33474
 OpenBabel09110715422D

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.0000   -2.8440    0.0000 O   0  0  0  0  0
    3.5956   -2.2767    0.0000 N   0  0  0  0  0
    5.3140   -0.3399    0.0000 N   0  0  0  0  0
    2.6106   -0.2571    0.0000 N   0  0  0  0  0
    5.9016   -1.1417    0.0000 N   0  0  0  0  0
    5.6199    0.6122    0.0000 C   0  0  0  0  0
    6.5974    0.8232    0.0000 C   0  0  0  0  0
    5.6374   -2.8983    0.0000 C   0  0  0  0  0
    2.1812   -1.1603    0.0000 C   0  0  0  0  0
    2.6196   -2.0591    0.0000 C   0  0  0  0  0
    3.5844   -0.0298    0.0000 C   0  0  0  0  0
    5.3220   -1.9493    0.0000 C   0  0  0  0  0
    4.3693   -0.6494    0.0000 C   0  0  0  0  0
    4.3743   -1.6493    0.0000 C   0  0  0  0  0
    3.8021    0.9463    0.0000 C   0  0  0  0  0
    4.7562    1.2458    0.0000 C   0  0  0  0  0
    3.0656    1.6228    0.0000 C   0  0  0  0  0
    4.9738    2.2218    0.0000 C   0  0  0  0  0
    3.2833    2.5988    0.0000 C   0  0  0  0  0
    4.2374    2.8983    0.0000 C   0  0  0  0  0
    3.7366   -2.8805    0.0000 H   0  0  0  0  0
    5.5963    1.2317    0.0000 H   0  0  0  0  0
    5.0057    0.6964    0.0000 H   0  0  0  0  0
    7.2034    0.9541    0.0000 H   0  0  0  0  0
    6.4665    1.4293    0.0000 H   0  0  0  0  0
    6.7283    0.2172    0.0000 H   0  0  0  0  0
    5.0491   -3.0939    0.0000 H   0  0  0  0  0
    5.8330   -3.4867    0.0000 H   0  0  0  0  0
    6.2258   -2.7028    0.0000 H   0  0  0  0  0
    1.6946   -0.7761    0.0000 H   0  0  0  0  0
    1.6984   -1.5492    0.0000 H   0  0  0  0  0
    2.4741    1.4371    0.0000 H   0  0  0  0  0
    5.2127    0.8263    0.0000 H   0  0  0  0  0
    2.8267    3.0182    0.0000 H   0  0  0  0  0
    5.5653    2.4075    0.0000 H   0  0  0  0  0
    4.3723    3.5034    0.0000 H   0  0  0  0  0
  1 10  2  0  0  0
  2 10  1  0  0  0
  2 14  1  0  0  0
  2 21  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3 13  1  0  0  0
  4  9  1  0  0  0
  4 11  2  0  0  0
  5 12  2  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8 12  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 11 13  1  0  0  0
 11 15  1  0  0  0
 12 14  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 17  2  0  0  0
 16 18  2  0  0  0
 16 33  1  0  0  0
 17 19  1  0  0  0
 17 32  1  0  0  0
 18 20  1  0  0  0
 18 35  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 20 36  1  0  0  0
M  END
>  <ID>
694

>  <ID_CPDBAS_original>
1245

>  <Chemical name>
Ripazepam

>  <CAS_RN>
26308-28-1

>  <TD50_Rat>
NP

$$$$
6758
 OpenBabel09110715422D

 51 55  0  0  0  0  0  0  0  0999 V2000
    3.8149    5.0523    0.0000 O   0  0  0  0  0
    2.0116    3.9925    0.0000 O   0  0  0  0  0
    4.7341   -0.6444    0.0000 O   0  0  0  0  0
    3.2118   -3.7242    0.0000 O   0  0  0  0  0
    5.6521    1.9040    0.0000 O   0  0  0  0  0
    2.1360    0.8556    0.0000 O   0  0  0  0  0
    4.6790    5.5556    0.0000 C   0  0  0  0  0
    2.0000    4.9925    0.0000 C   0  0  0  0  0
    4.2558   -5.5556    0.0000 C   0  0  0  0  0
    4.7341    0.3556    0.0000 C   0  0  0  0  0
    4.2424   -3.8236    0.0000 C   0  0  0  0  0
    3.8680    0.8556    0.0000 C   0  0  0  0  0
    5.6441    0.8624    0.0000 C   0  0  0  0  0
    4.6571   -2.8748    0.0000 C   0  0  0  0  0
    4.7491   -4.6858    0.0000 C   0  0  0  0  0
    5.7491   -4.6781    0.0000 C   0  0  0  0  0
    3.0020    0.3556    0.0000 C   0  0  0  0  0
    3.8187    4.0523    0.0000 C   0  0  0  0  0
    2.8833    3.5026    0.0000 C   0  0  0  0  0
    3.8680   -1.1444    0.0000 C   0  0  0  0  0
    4.7500    2.4249    0.0000 C   0  0  0  0  0
    2.9860   -2.7137    0.0000 C   0  0  0  0  0
    3.8841   -2.1859    0.0000 C   0  0  0  0  0
    3.8520    1.8971    0.0000 C   0  0  0  0  0
    3.0020   -0.6444    0.0000 C   0  0  0  0  0
    4.7584    3.5098    0.0000 C   0  0  0  0  0
    2.9000    2.4177    0.0000 C   0  0  0  0  0
    2.0840   -2.1929    0.0000 C   0  0  0  0  0
    2.0920   -1.1513    0.0000 C   0  0  0  0  0
    4.9910    5.0199    0.0000 H   0  0  0  0  0
    5.2147    5.8677    0.0000 H   0  0  0  0  0
    4.3669    6.0914    0.0000 H   0  0  0  0  0
    2.6200    4.9996    0.0000 H   0  0  0  0  0
    1.9928    5.6124    0.0000 H   0  0  0  0  0
    1.3800    4.9853    0.0000 H   0  0  0  0  0
    3.7165   -5.2498    0.0000 H   0  0  0  0  0
    3.9499   -6.0949    0.0000 H   0  0  0  0  0
    4.7951   -5.8615    0.0000 H   0  0  0  0  0
    5.4238   -0.0497    0.0000 H   0  0  0  0  0
    3.9090   -4.3463    0.0000 H   0  0  0  0  0
    3.1721    1.2502    0.0000 H   0  0  0  0  0
    5.8486    0.2771    0.0000 H   0  0  0  0  0
    6.2557    0.9638    0.0000 H   0  0  0  0  0
    5.1960   -3.1815    0.0000 H   0  0  0  0  0
    5.0187   -2.3712    0.0000 H   0  0  0  0  0
    6.0632   -5.2126    0.0000 H   0  0  0  0  0
    6.0549   -4.1388    0.0000 H   0  0  0  0  0
    5.2965    3.8177    0.0000 H   0  0  0  0  0
    2.3692    2.0974    0.0000 H   0  0  0  0  0
    1.5458   -2.5008    0.0000 H   0  0  0  0  0
    1.5587   -0.8351    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 18  1  0  0  0
  2  8  1  0  0  0
  2 19  1  0  0  0
  3 10  1  0  0  0
  3 20  1  0  0  0
  4 11  1  0  0  0
  4 22  1  0  0  0
  5 13  1  0  0  0
  5 21  1  0  0  0
  6 17  2  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 15  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 10 39  1  6  0  0
 11 14  1  0  0  0
 11 15  1  6  0  0
 11 40  1  0  0  0
 12 17  1  0  0  0
 12 24  1  0  0  0
 12 41  1  6  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 23  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 25  1  0  0  0
 18 19  2  0  0  0
 18 26  1  0  0  0
 19 27  1  0  0  0
 20 23  1  0  0  0
 20 25  2  0  0  0
 21 24  1  0  0  0
 21 26  2  0  0  0
 22 23  2  0  0  0
 22 28  1  0  0  0
 24 27  2  0  0  0
 25 29  1  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
 28 29  2  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
M  END
>  <ID>
695

>  <ID_CPDBAS_original>
1248

>  <Chemical name>
Rotenone

>  <CAS_RN>
83-79-4

>  <TD50_Rat>
NP

$$$$
5143
 OpenBabel09110715422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6783    0.8042    0.0000 S   0  0  0  0  0
    5.4883    1.3906    0.0000 O   0  0  0  0  0
    4.3709    1.7558    0.0000 O   0  0  0  0  0
    4.9889   -1.7558    0.0000 O   0  0  0  0  0
    5.2619   -0.0005    0.0000 N   0  0  0  0  0
    4.6783   -0.8053    0.0000 C   0  0  0  0  0
    3.7321    0.4995    0.0000 C   0  0  0  0  0
    3.7321   -0.5005    0.0000 C   0  0  0  0  0
    2.8660    0.9995    0.0000 C   0  0  0  0  0
    2.8660   -1.0005    0.0000 C   0  0  0  0  0
    2.0000    0.4995    0.0000 C   0  0  0  0  0
    2.0000   -0.5005    0.0000 C   0  0  0  0  0
    5.8819   -0.0005    0.0000 H   0  0  0  0  0
    2.8660    1.6195    0.0000 H   0  0  0  0  0
    2.8660   -1.6205    0.0000 H   0  0  0  0  0
    1.4631    0.8095    0.0000 H   0  0  0  0  0
    1.4631   -0.8105    0.0000 H   0  0  0  0  0
  1  2  2  0  0  0
  1  3  2  0  0  0
  1  5  1  0  0  0
  1  7  1  0  0  0
  4  6  2  0  0  0
  5  6  1  0  0  0
  5 13  1  0  0  0
  6  8  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  8 10  2  0  0  0
  9 11  1  0  0  0
  9 14  1  0  0  0
 10 12  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 17  1  0  0  0
M  END
>  <ID>
696

>  <ID_CPDBAS_original>
1251

>  <Chemical name>
Saccharin

>  <CAS_RN>
81-07-2

>  <TD50_Rat>
NP

$$$$
5144
 OpenBabel09110715422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.2763    0.8047    0.0000 O   0  0  0  0  0
    7.2763   -0.8047    0.0000 O   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    7.8600    0.0000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    3.3335    1.4749    0.0000 H   0  0  0  0  0
    4.1306    1.4749    0.0000 H   0  0  0  0  0
    8.3208    0.4147    0.0000 H   0  0  0  0  0
    8.3208   -0.4147    0.0000 H   0  0  0  0  0
    2.8660   -0.1200    0.0000 H   0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0
    2.0000    1.6200    0.0000 H   0  0  0  0  0
    5.4641    1.6200    0.0000 H   0  0  0  0  0
    5.4641   -1.6200    0.0000 H   0  0  0  0  0
    4.0611   -0.8100    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  7  1  0  0  0
  2  4  1  0  0  0
  2  8  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  6  2  0  0  0
  5 17  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 20  1  0  0  0
 11 12  2  0  0  0
 11 21  1  0  0  0
 12 22  1  0  0  0
M  END
>  <ID>
697

>  <ID_CPDBAS_original>
1254

>  <Chemical name>
Safrole

>  <CAS_RN>
94-59-7

>  <TD50_Rat>
441

$$$$
2083
 OpenBabel09110715422D

 38 38  0  0  0  0  0  0  0  0999 V2000
    4.2690    1.2220    0.0000 O   0  0  0  0  0
    2.5369   -1.7780    0.0000 O   0  0  0  0  0
    5.1350   -3.2780    0.0000 O   0  0  0  0  0
    6.0010    2.2220    0.0000 N   0  0  0  0  0
    6.8671    2.7220    0.0000 C   0  0  0  0  0
    5.1350    0.7220    0.0000 C   0  0  0  0  0
    6.0010    1.2220    0.0000 C   0  0  0  0  0
    3.4030   -2.2780    0.0000 C   0  0  0  0  0
    7.7331    3.2220    0.0000 C   0  0  0  0  0
    6.3671    3.5880    0.0000 C   0  0  0  0  0
    7.3671    1.8560    0.0000 C   0  0  0  0  0
    5.1350   -2.2780    0.0000 C   0  0  0  0  0
    4.2690   -1.7780    0.0000 C   0  0  0  0  0
    5.1350   -0.2780    0.0000 C   0  0  0  0  0
    4.2690   -0.7780    0.0000 C   0  0  0  0  0
    6.0010   -1.7780    0.0000 C   0  0  0  0  0
    6.0010   -0.7780    0.0000 C   0  0  0  0  0
    4.2690    1.8420    0.0000 H   0  0  0  0  0
    2.0000   -2.0880    0.0000 H   0  0  0  0  0
    5.6719   -3.5880    0.0000 H   0  0  0  0  0
    5.4641    2.5320    0.0000 H   0  0  0  0  0
    5.1350    1.3420    0.0000 H   0  0  0  0  0
    6.6116    1.3296    0.0000 H   0  0  0  0  0
    6.2131    0.6394    0.0000 H   0  0  0  0  0
    3.8015   -2.7530    0.0000 H   0  0  0  0  0
    3.0044   -2.7530    0.0000 H   0  0  0  0  0
    8.0431    2.6851    0.0000 H   0  0  0  0  0
    7.9040    2.1660    0.0000 H   0  0  0  0  0
    7.6771    1.3190    0.0000 H   0  0  0  0  0
    6.8301    1.5460    0.0000 H   0  0  0  0  0
    5.8301    3.2780    0.0000 H   0  0  0  0  0
    6.0571    4.1249    0.0000 H   0  0  0  0  0
    6.9040    3.8980    0.0000 H   0  0  0  0  0
    7.4231    3.7589    0.0000 H   0  0  0  0  0
    8.2700    3.5320    0.0000 H   0  0  0  0  0
    3.7321   -0.4680    0.0000 H   0  0  0  0  0
    6.5380   -2.0880    0.0000 H   0  0  0  0  0
    6.5380   -0.4680    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  2  8  1  0  0  0
  2 19  1  0  0  0
  3 12  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 21  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 22  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 13  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 27  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 15  1  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 37  1  0  0  0
 17 38  1  0  0  0
M  END
>  <ID>
698

>  <ID_CPDBAS_original>
1255

>  <Chemical name>
Salbutamol

>  <CAS_RN>
18559-94-9

>  <TD50_Rat>
40

$$$$
5359476
 OpenBabel09110715422D

 42 44  0  0  0  0  0  0  0  0999 V2000
    6.0010    2.7500    0.0000 S   0  0  0  0  0
    2.5369   -4.2500    0.0000 O   0  0  0  0  0
    5.0010    2.7500    0.0000 O   0  0  0  0  0
    7.0010    2.7500    0.0000 O   0  0  0  0  0
    3.4030   -5.7500    0.0000 O   0  0  0  0  0
    5.1350   -5.7500    0.0000 O   0  0  0  0  0
    6.0010    3.7500    0.0000 N   0  0  0  0  0
    6.0010   -1.2500    0.0000 N   0  0  0  0  0
    5.1350   -1.7500    0.0000 N   0  0  0  0  0
    6.8671    5.2500    0.0000 N   0  0  0  0  0
    3.4030   -4.7500    0.0000 C   0  0  0  0  0
    5.1350   -4.7500    0.0000 C   0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0
    6.8671    4.2500    0.0000 C   0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0
    4.2690   -4.2500    0.0000 C   0  0  0  0  0
    7.7331    5.7500    0.0000 C   0  0  0  0  0
    7.7331    3.7500    0.0000 C   0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0
    8.5991    5.2500    0.0000 C   0  0  0  0  0
    8.5991    4.2500    0.0000 C   0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  0  0  0
    6.0010   -4.2500    0.0000 C   0  0  0  0  0
    6.0010   -3.2500    0.0000 C   0  0  0  0  0
    2.0000   -4.5600    0.0000 H   0  0  0  0  0
    5.4641    4.0600    0.0000 H   0  0  0  0  0
    6.5380   -1.5600    0.0000 H   0  0  0  0  0
    7.7331    6.3700    0.0000 H   0  0  0  0  0
    7.7331    3.1300    0.0000 H   0  0  0  0  0
    7.4040    1.5600    0.0000 H   0  0  0  0  0
    4.5981    1.5600    0.0000 H   0  0  0  0  0
    7.4040   -0.0600    0.0000 H   0  0  0  0  0
    4.5981   -0.0600    0.0000 H   0  0  0  0  0
    9.1360    5.5600    0.0000 H   0  0  0  0  0
    9.1360    3.9400    0.0000 H   0  0  0  0  0
    3.7321   -2.9400    0.0000 H   0  0  0  0  0
    6.5380   -4.5600    0.0000 H   0  0  0  0  0
    6.5380   -2.9400    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  1  4  2  0  0  0
  1  7  1  0  0  0
  1 15  1  0  0  0
  2 11  1  0  0  0
  2 29  1  0  0  0
  5 11  2  0  0  0
  6 12  2  0  0  0
  7 14  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  8 31  1  0  0  0
  9 13  2  0  0  0
 10 14  1  0  0  0
 10 18  2  0  0  0
 11 17  1  0  0  0
 12 17  1  0  0  0
 12 27  1  0  0  0
 13 26  1  0  0  0
 13 28  1  0  0  0
 14 19  2  0  0  0
 15 20  2  0  0  0
 15 21  1  0  0  0
 16 22  2  0  0  0
 16 23  1  0  0  0
 17 26  2  0  0  0
 18 24  1  0  0  0
 18 32  1  0  0  0
 19 25  1  0  0  0
 19 33  1  0  0  0
 20 22  1  0  0  0
 20 35  1  0  0  0
 21 23  2  0  0  0
 21 34  1  0  0  0
 22 37  1  0  0  0
 23 36  1  0  0  0
 24 25  2  0  0  0
 24 38  1  0  0  0
 25 39  1  0  0  0
 26 40  1  0  0  0
 27 28  2  0  0  0
 27 41  1  0  0  0
 28 42  1  0  0  0
M  END
>  <ID>
699

>  <ID_CPDBAS_original>
1256

>  <Chemical name>
Salicylazosulfapyridine

>  <CAS_RN>
599-79-1

>  <TD50_Rat>
1590

$$$$
5283748
 OpenBabel09110715422D

 74 76  0  0  0  0  0  0  0  0999 V2000
    9.6100    5.5057    0.0000 O   0  0  0  0  0
    9.6565    2.8604    0.0000 O   0  0  0  0  0
    2.0000   -5.0136    0.0000 O   0  0  0  0  0
    9.2993    4.5552    0.0000 C   0  0  0  0  0
    8.9887    3.6047    0.0000 C   0  0  0  0  0
    6.7210    2.2417    0.0000 C   0  0  0  0  0
    8.0102    3.3984    0.0000 C   0  0  0  0  0
    7.6995    2.4479    0.0000 C   0  0  0  0  0
    8.3488    4.8658    0.0000 C   0  0  0  0  0
   10.2498    4.2445    0.0000 C   0  0  0  0  0
    6.0531    2.9860    0.0000 C   0  0  0  0  0
    5.4641    1.9864    0.0000 C   0  0  0  0  0
    5.4641    0.9864    0.0000 C   0  0  0  0  0
    2.8660   -4.5136    0.0000 C   0  0  0  0  0
    6.4103    1.2912    0.0000 C   0  0  0  0  0
    5.4641   -0.0136    0.0000 C   0  0  0  0  0
    4.5981    1.4864    0.0000 C   0  0  0  0  0
    6.9939    0.4864    0.0000 C   0  0  0  0  0
    6.4103   -0.3183    0.0000 C   0  0  0  0  0
    3.7321    0.9864    0.0000 C   0  0  0  0  0
    3.7321   -5.0136    0.0000 C   0  0  0  0  0
    3.7321   -0.0136    0.0000 C   0  0  0  0  0
    2.8660   -3.5136    0.0000 C   0  0  0  0  0
    4.5981   -4.5136    0.0000 C   0  0  0  0  0
    4.5981   -1.5136    0.0000 C   0  0  0  0  0
    3.7321   -2.0136    0.0000 C   0  0  0  0  0
    5.4641   -3.0136    0.0000 C   0  0  0  0  0
    4.5981   -0.5136    0.0000 C   0  0  0  0  0
    3.7321   -3.0136    0.0000 C   0  0  0  0  0
    4.5981   -3.5136    0.0000 C   0  0  0  0  0
   10.2167    5.6336    0.0000 H   0  0  0  0  0
   10.2632    2.9882    0.0000 H   0  0  0  0  0
    2.0000   -5.6336    0.0000 H   0  0  0  0  0
    8.7960    3.0153    0.0000 H   0  0  0  0  0
    6.1143    2.1138    0.0000 H   0  0  0  0  0
    7.3963    3.4858    0.0000 H   0  0  0  0  0
    7.9896    4.0181    0.0000 H   0  0  0  0  0
    7.7201    1.8283    0.0000 H   0  0  0  0  0
    8.3133    2.3606    0.0000 H   0  0  0  0  0
    8.1562    4.2765    0.0000 H   0  0  0  0  0
    7.7595    5.0585    0.0000 H   0  0  0  0  0
    8.5414    5.4552    0.0000 H   0  0  0  0  0
   10.4425    4.8338    0.0000 H   0  0  0  0  0
   10.8392    4.0519    0.0000 H   0  0  0  0  0
   10.0572    3.6552    0.0000 H   0  0  0  0  0
    5.5917    2.5719    0.0000 H   0  0  0  0  0
    5.6391    3.4475    0.0000 H   0  0  0  0  0
    6.5146    3.4001    0.0000 H   0  0  0  0  0
    6.0841    1.9864    0.0000 H   0  0  0  0  0
    5.4641    2.6064    0.0000 H   0  0  0  0  0
    4.8441    1.9864    0.0000 H   0  0  0  0  0
    2.8660   -5.1336    0.0000 H   0  0  0  0  0
    7.2006    1.4153    0.0000 H   0  0  0  0  0
    5.5488   -0.8091    0.0000 H   0  0  0  0  0
    4.9966    1.9614    0.0000 H   0  0  0  0  0
    4.1995    1.9614    0.0000 H   0  0  0  0  0
    7.4548    0.9012    0.0000 H   0  0  0  0  0
    7.4548    0.0717    0.0000 H   0  0  0  0  0
    6.9477   -0.6275    0.0000 H   0  0  0  0  0
    6.1593   -0.8852    0.0000 H   0  0  0  0  0
    3.1215    0.8788    0.0000 H   0  0  0  0  0
    3.5200    1.5691    0.0000 H   0  0  0  0  0
    4.1306   -5.4885    0.0000 H   0  0  0  0  0
    3.3335   -5.4885    0.0000 H   0  0  0  0  0
    3.5200   -0.5962    0.0000 H   0  0  0  0  0
    3.1215    0.0941    0.0000 H   0  0  0  0  0
    2.2554   -3.6212    0.0000 H   0  0  0  0  0
    2.6540   -2.9309    0.0000 H   0  0  0  0  0
    5.2087   -4.4059    0.0000 H   0  0  0  0  0
    4.8101   -5.0962    0.0000 H   0  0  0  0  0
    5.1350   -1.8236    0.0000 H   0  0  0  0  0
    3.1951   -1.7036    0.0000 H   0  0  0  0  0
    5.4641   -2.3936    0.0000 H   0  0  0  0  0
    6.0010   -3.3236    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1 31  1  0  0  0
  5  2  1  6  0  0
  2 32  1  0  0  0
 14  3  1  6  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5  7  1  0  0  0
  5 34  1  0  0  0
  6  8  1  0  0  0
  6 11  1  6  0  0
  6 15  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 13 12  1  1  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 13 17  1  0  0  0
 14 21  1  0  0  0
 14 23  1  0  0  0
 14 52  1  0  0  0
 15 18  1  0  0  0
 15 53  1  6  0  0
 16 19  1  0  0  0
 16 28  1  0  0  0
 16 54  1  6  0  0
 17 20  1  0  0  0
 17 55  1  0  0  0
 17 56  1  0  0  0
 18 19  1  0  0  0
 18 57  1  0  0  0
 18 58  1  0  0  0
 19 59  1  0  0  0
 19 60  1  0  0  0
 20 22  1  0  0  0
 20 61  1  0  0  0
 20 62  1  0  0  0
 21 24  1  0  0  0
 21 63  1  0  0  0
 21 64  1  0  0  0
 22 28  1  0  0  0
 22 65  1  0  0  0
 22 66  1  0  0  0
 23 29  1  0  0  0
 23 67  1  0  0  0
 23 68  1  0  0  0
 24 30  1  0  0  0
 24 69  1  0  0  0
 24 70  1  0  0  0
 25 26  1  0  0  0
 25 28  2  0  0  0
 25 71  1  0  0  0
 26 29  2  0  0  0
 26 72  1  0  0  0
 27 30  2  0  0  0
 27 73  1  0  0  0
 27 74  1  0  0  0
 29 30  1  0  0  0
M  END
>  <ID>
700

>  <ID_CPDBAS_original>
1260

>  <Chemical name>
Secalciferol (24R,25-Dihydroxyvitamin D3)

>  <CAS_RN>
55721-11-4

>  <TD50_Rat>
NP

$$$$
5281752
 OpenBabel09110715422D

 53 54  0  0  0  0  0  0  0  0999 V2000
    2.3100   -1.0459    0.0000 O   0  0  0  0  0
    3.7583    0.6272    0.0000 O   0  0  0  0  0
    6.9149   -1.1152    0.0000 O   0  0  0  0  0
    4.2759   -1.3047    0.0000 O   0  0  0  0  0
    6.4666   -2.7883    0.0000 O   0  0  0  0  0
    5.8193   -0.7628    0.0000 O   0  0  0  0  0
    7.5799    2.0811    0.0000 N   0  0  0  0  0
    8.2871    2.7883    0.0000 C   0  0  0  0  0
    2.8100   -0.1798    0.0000 C   0  0  0  0  0
    2.8617   -2.7189    0.0000 C   0  0  0  0  0
    6.1612   -0.0482    0.0000 C   0  0  0  0  0
    3.3100   -1.0459    0.0000 C   0  0  0  0  0
    3.5688   -2.0118    0.0000 C   0  0  0  0  0
    6.6561   -0.1493    0.0000 C   0  0  0  0  0
    7.9626    1.1573    0.0000 C   0  0  0  0  0
    7.5799    0.2334    0.0000 C   0  0  0  0  0
    4.5347   -2.2706    0.0000 C   0  0  0  0  0
    4.3836    1.4161    0.0000 C   0  0  0  0  0
    6.6561    2.4638    0.0000 C   0  0  0  0  0
    4.9830   -0.5976    0.0000 C   0  0  0  0  0
    4.0171   -0.3388    0.0000 C   0  0  0  0  0
    6.2078   -1.8223    0.0000 C   0  0  0  0  0
    5.7322    0.2334    0.0000 C   0  0  0  0  0
    5.2419   -1.5635    0.0000 C   0  0  0  0  0
    5.3495    1.1573    0.0000 C   0  0  0  0  0
    5.7322    2.0811    0.0000 C   0  0  0  0  0
    2.0000   -1.5828    0.0000 H   0  0  0  0  0
    7.8486    3.2267    0.0000 H   0  0  0  0  0
    8.7255    3.2267    0.0000 H   0  0  0  0  0
    8.7255    2.3498    0.0000 H   0  0  0  0  0
    2.2731   -0.4898    0.0000 H   0  0  0  0  0
    2.5000    0.3571    0.0000 H   0  0  0  0  0
    3.3469    0.1302    0.0000 H   0  0  0  0  0
    3.3001   -3.1573    0.0000 H   0  0  0  0  0
    2.4233   -3.1573    0.0000 H   0  0  0  0  0
    2.4233   -2.2805    0.0000 H   0  0  0  0  0
    5.8992    0.5137    0.0000 H   0  0  0  0  0
    6.7231    0.2138    0.0000 H   0  0  0  0  0
    6.4233   -0.6101    0.0000 H   0  0  0  0  0
    2.9699   -1.8513    0.0000 H   0  0  0  0  0
    7.3952   -0.4554    0.0000 H   0  0  0  0  0
    8.4545    1.5347    0.0000 H   0  0  0  0  0
    8.4545    0.7798    0.0000 H   0  0  0  0  0
    8.1946    0.1525    0.0000 H   0  0  0  0  0
    7.6609   -0.3813    0.0000 H   0  0  0  0  0
    5.0426   -2.6262    0.0000 H   0  0  0  0  0
    4.2727   -2.8325    0.0000 H   0  0  0  0  0
    3.8499    1.7317    0.0000 H   0  0  0  0  0
    4.6238    1.9876    0.0000 H   0  0  0  0  0
    6.2786    2.9557    0.0000 H   0  0  0  0  0
    7.0335    2.9557    0.0000 H   0  0  0  0  0
    4.4752   -0.2420    0.0000 H   0  0  0  0  0
    5.2938    2.5196    0.0000 H   0  0  0  0  0
 12  1  1  1  0  0
  1 27  1  0  0  0
  2 18  1  0  0  0
  2 21  1  0  0  0
  3 14  1  0  0  0
  3 22  1  0  0  0
  4 21  2  0  0  0
  5 22  2  0  0  0
  6 23  2  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  7 19  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 12  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 13 10  1  1  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 20  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 17  1  0  0  0
 13 40  1  0  0  0
 14 16  1  0  0  0
 14 23  1  0  0  0
 14 41  1  6  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 24  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 25  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 26  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 24  2  0  0  0
 20 52  1  0  0  0
 22 24  1  0  0  0
 23 25  1  0  0  0
 25 26  2  0  0  0
 26 53  1  0  0  0
M  END
>  <ID>
701

>  <ID_CPDBAS_original>
1266

>  <Chemical name>
Senkirkine

>  <CAS_RN>
2318-18-5

>  <TD50_Rat>
1.7

$$$$
68289
 OpenBabel09110715422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.5369    1.0000    0.0000 O   0  0  0  0  0
    6.0812    0.8047    0.0000 O   0  0  0  0  0
    6.0812   -0.8047    0.0000 O   0  0  0  0  0
    6.6648    0.0000    0.0000 C   0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0
    7.1257   -0.4147    0.0000 H   0  0  0  0  0
    7.1257    0.4147    0.0000 H   0  0  0  0  0
    4.2690    1.6200    0.0000 H   0  0  0  0  0
    2.8660   -0.8100    0.0000 H   0  0  0  0  0
    4.2690   -1.6200    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1 11  1  0  0  0
  2  4  1  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  8  2  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 10  1  0  0  0
  8 14  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 16  1  0  0  0
M  END
>  <ID>
702

>  <ID_CPDBAS_original>
1267

>  <Chemical name>
Sesamol

>  <CAS_RN>
533-31-3

>  <TD50_Rat>
1350

$$$$
643460
 OpenBabel09110715422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    7.1962    0.4400    0.0000 O   0  0  0  0  0
    6.3301   -1.0600    0.0000 O   0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0
    3.7321    0.4400    0.0000 C   0  0  0  0  0
    5.4641    0.4400    0.0000 C   0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0
    7.7331    0.1300    0.0000 H   0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0
    2.8660   -0.6800    0.0000 H   0  0  0  0  0
    3.7321    1.0600    0.0000 H   0  0  0  0  0
    5.4641    1.0600    0.0000 H   0  0  0  0  0
    4.5981   -0.6800    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  9  1  0  0  0
  2  4  2  0  0  0
  3  5  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  8  1  0  0  0
  6 14  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
M  END
>  <ID>
703

>  <ID_CPDBAS_original>
1277

>  <Chemical name>
Sorbic acid

>  <CAS_RN>
110-44-1

>  <TD50_Rat>
NP

$$$$
5280389
 OpenBabel09110715422D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.0672   -2.1019    0.0000 O   0  0  0  0  0
    8.9273    0.9645    0.0000 O   0  0  0  0  0
    2.0000   -0.7949    0.0000 O   0  0  0  0  0
    3.5229   -1.9067    0.0000 O   0  0  0  0  0
    5.3191    0.9396    0.0000 O   0  0  0  0  0
    7.9714   -0.6051    0.0000 O   0  0  0  0  0
    7.0672   -3.1019    0.0000 C   0  0  0  0  0
    2.9393   -1.1019    0.0000 C   0  0  0  0  0
    3.5229   -0.2972    0.0000 C   0  0  0  0  0
    2.0000    0.1933    0.0000 C   0  0  0  0  0
    2.9393    0.5003    0.0000 C   0  0  0  0  0
    6.2012   -1.6019    0.0000 C   0  0  0  0  0
    8.0671    1.4745    0.0000 C   0  0  0  0  0
    4.4691   -1.6019    0.0000 C   0  0  0  0  0
    5.3352   -0.1019    0.0000 C   0  0  0  0  0
    6.2171    1.4673    0.0000 C   0  0  0  0  0
    7.1112   -0.0951    0.0000 C   0  0  0  0  0
    4.4691   -0.6019    0.0000 C   0  0  0  0  0
    6.2012   -0.6019    0.0000 C   0  0  0  0  0
    7.1192    0.9465    0.0000 C   0  0  0  0  0
    5.3352   -2.1019    0.0000 C   0  0  0  0  0
    8.0755    2.5594    0.0000 C   0  0  0  0  0
    6.2004    2.5522    0.0000 C   0  0  0  0  0
    7.1358    3.1019    0.0000 C   0  0  0  0  0
    9.4678    1.2683    0.0000 H   0  0  0  0  0
    6.4472   -3.1019    0.0000 H   0  0  0  0  0
    7.0672   -3.7219    0.0000 H   0  0  0  0  0
    7.6872   -3.1019    0.0000 H   0  0  0  0  0
    2.4682   -1.7485    0.0000 H   0  0  0  0  0
    3.9912    0.3514    0.0000 H   0  0  0  0  0
    1.4981    0.5573    0.0000 H   0  0  0  0  0
    3.1294    1.0904    0.0000 H   0  0  0  0  0
    5.3352   -2.7219    0.0000 H   0  0  0  0  0
    8.6136    2.8674    0.0000 H   0  0  0  0  0
    5.6599    2.8560    0.0000 H   0  0  0  0  0
    7.1334    3.7219    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 12  1  0  0  0
  2 13  1  0  0  0
  2 25  1  0  0  0
  3  8  1  0  0  0
  3 10  1  0  0  0
  4  8  1  0  0  0
  4 14  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6 17  2  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  6  0  0
  9 11  1  0  0  0
  9 18  1  0  0  0
  9 30  1  6  0  0
 10 11  2  0  0  0
 10 31  1  0  0  0
 11 32  1  0  0  0
 12 19  2  0  0  0
 12 21  1  0  0  0
 13 20  2  0  0  0
 13 22  1  0  0  0
 14 18  1  0  0  0
 14 21  2  0  0  0
 15 18  2  0  0  0
 15 19  1  0  0  0
 16 20  1  0  0  0
 16 23  2  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 21 33  1  0  0  0
 22 24  2  0  0  0
 22 34  1  0  0  0
 23 24  1  0  0  0
 23 35  1  0  0  0
 24 36  1  0  0  0
M  END
>  <ID>
704

>  <ID_CPDBAS_original>
1280

>  <Chemical name>
Sterigmatocystin

>  <CAS_RN>
10048-13-2

>  <TD50_Rat>
0.152

$$$$
442089
 OpenBabel09110715422D

116122  0  0  0  0  0  0  0  0999 V2000
   10.4352    2.2919    0.0000 O   0  0  0  0  0
   11.0151    4.2060    0.0000 O   0  0  0  0  0
    5.2898   -3.3065    0.0000 O   0  0  0  0  0
   14.7242    1.5147    0.0000 O   0  0  0  0  0
   14.2265    5.8451    0.0000 O   0  0  0  0  0
    4.8281   -7.6409    0.0000 O   0  0  0  0  0
    9.6475    5.6653    0.0000 O   0  0  0  0  0
    3.2899   -3.3242    0.0000 O   0  0  0  0  0
   14.3304    3.2014    0.0000 O   0  0  0  0  0
   12.1751    8.0341    0.0000 O   0  0  0  0  0
    3.3205   -6.7882    0.0000 O   0  0  0  0  0
   12.9627    4.6607    0.0000 O   0  0  0  0  0
   10.2275    7.5793    0.0000 O   0  0  0  0  0
    2.3052   -5.0650    0.0000 O   0  0  0  0  0
   12.0928    1.7896    0.0000 O   0  0  0  0  0
   12.2789    5.3904    0.0000 O   0  0  0  0  0
    5.3051   -5.0385    0.0000 O   0  0  0  0  0
    6.7974   -4.1592    0.0000 O   0  0  0  0  0
   13.7504    1.2874    0.0000 C   0  0  0  0  0
   13.5427    6.5748    0.0000 C   0  0  0  0  0
    5.3204   -6.7705    0.0000 C   0  0  0  0  0
    7.3781    0.1094    0.0000 C   0  0  0  0  0
    7.2897   -3.2888    0.0000 C   0  0  0  0  0
    7.7176   -0.8313    0.0000 C   0  0  0  0  0
    9.4936   -0.8156    0.0000 C   0  0  0  0  0
    6.7821   -2.4273    0.0000 C   0  0  0  0  0
   10.1452    1.3349    0.0000 C   0  0  0  0  0
   11.4090    2.5193    0.0000 C   0  0  0  0  0
   11.3051    5.1630    0.0000 C   0  0  0  0  0
    4.7975   -4.1769    0.0000 C   0  0  0  0  0
   13.0666    2.0170    0.0000 C   0  0  0  0  0
   12.5689    6.3474    0.0000 C   0  0  0  0  0
    4.8128   -5.9089    0.0000 C   0  0  0  0  0
   11.6989    3.4763    0.0000 C   0  0  0  0  0
   10.6213    5.8927    0.0000 C   0  0  0  0  0
    3.7975   -4.1858    0.0000 C   0  0  0  0  0
   13.3566    2.9740    0.0000 C   0  0  0  0  0
   11.8851    7.0771    0.0000 C   0  0  0  0  0
    3.8128   -5.9178    0.0000 C   0  0  0  0  0
   12.6728    3.7037    0.0000 C   0  0  0  0  0
   10.9113    6.8497    0.0000 C   0  0  0  0  0
    3.3052   -5.0562    0.0000 C   0  0  0  0  0
    8.6251   -0.3199    0.0000 C   0  0  0  0  0
    7.7148   -1.8729    0.0000 C   0  0  0  0  0
    9.4691    0.3658    0.0000 C   0  0  0  0  0
    6.7880   -0.2718    0.0000 C   0  0  0  0  0
    9.5148   -1.8570    0.0000 C   0  0  0  0  0
    5.8398   -1.8895    0.0000 C   0  0  0  0  0
    9.1476    1.4046    0.0000 C   0  0  0  0  0
    8.6194   -2.3892    0.0000 C   0  0  0  0  0
    8.4711    0.6682    0.0000 C   0  0  0  0  0
    5.8427   -0.8045    0.0000 C   0  0  0  0  0
   10.4226   -0.4456    0.0000 C   0  0  0  0  0
    6.2898   -3.2977    0.0000 C   0  0  0  0  0
   11.7007    0.6654    0.0000 C   0  0  0  0  0
   10.7126    0.5115    0.0000 C   0  0  0  0  0
   15.1482    1.0624    0.0000 H   0  0  0  0  0
   14.8303    5.9861    0.0000 H   0  0  0  0  0
    5.1428   -8.1751    0.0000 H   0  0  0  0  0
    9.2235    6.1177    0.0000 H   0  0  0  0  0
    2.6699   -3.3297    0.0000 H   0  0  0  0  0
   14.5102    3.7948    0.0000 H   0  0  0  0  0
   12.7788    8.1751    0.0000 H   0  0  0  0  0
    2.7005   -6.7936    0.0000 H   0  0  0  0  0
   13.5665    4.8017    0.0000 H   0  0  0  0  0
   10.4072    8.1727    0.0000 H   0  0  0  0  0
    2.0000   -5.6047    0.0000 H   0  0  0  0  0
   13.9941    0.7173    0.0000 H   0  0  0  0  0
   13.2313    0.9484    0.0000 H   0  0  0  0  0
   14.0618    6.9138    0.0000 H   0  0  0  0  0
   13.2990    7.1449    0.0000 H   0  0  0  0  0
    5.7918   -6.3678    0.0000 H   0  0  0  0  0
    5.7989   -7.1648    0.0000 H   0  0  0  0  0
    6.7950   -0.1011    0.0000 H   0  0  0  0  0
    7.1677    0.6926    0.0000 H   0  0  0  0  0
    7.9613    0.3198    0.0000 H   0  0  0  0  0
    7.8239   -2.9741    0.0000 H   0  0  0  0  0
    7.6045   -3.8230    0.0000 H   0  0  0  0  0
    6.7556   -3.6036    0.0000 H   0  0  0  0  0
   10.9850    2.9717    0.0000 H   0  0  0  0  0
   11.7291    4.7106    0.0000 H   0  0  0  0  0
    4.4828   -3.6428    0.0000 H   0  0  0  0  0
   12.8868    1.4237    0.0000 H   0  0  0  0  0
   12.9929    5.8950    0.0000 H   0  0  0  0  0
    5.4328   -5.9034    0.0000 H   0  0  0  0  0
   11.8787    4.0697    0.0000 H   0  0  0  0  0
   10.1973    6.3450    0.0000 H   0  0  0  0  0
    4.1028   -3.6461    0.0000 H   0  0  0  0  0
   13.7805    2.5217    0.0000 H   0  0  0  0  0
   11.4611    7.5294    0.0000 H   0  0  0  0  0
    4.1276   -6.4519    0.0000 H   0  0  0  0  0
   13.2765    3.8447    0.0000 H   0  0  0  0  0
   11.0911    7.4430    0.0000 H   0  0  0  0  0
    2.9905   -4.5220    0.0000 H   0  0  0  0  0
    7.9303    0.0767    0.0000 H   0  0  0  0  0
    7.7218   -2.6728    0.0000 H   0  0  0  0  0
    9.0948    0.8601    0.0000 H   0  0  0  0  0
    8.8834    0.1623    0.0000 H   0  0  0  0  0
    6.3956    0.2083    0.0000 H   0  0  0  0  0
    7.1938    0.1969    0.0000 H   0  0  0  0  0
   10.1234   -1.7384    0.0000 H   0  0  0  0  0
    9.7357   -2.4363    0.0000 H   0  0  0  0  0
    5.6291   -2.4726    0.0000 H   0  0  0  0  0
    5.2292   -1.7817    0.0000 H   0  0  0  0  0
    9.3274    1.9980    0.0000 H   0  0  0  0  0
    8.6091    1.7120    0.0000 H   0  0  0  0  0
    8.2245   -2.8671    0.0000 H   0  0  0  0  0
    9.0227   -2.8601    0.0000 H   0  0  0  0  0
    7.8951    0.4388    0.0000 H   0  0  0  0  0
    8.1193    1.1787    0.0000 H   0  0  0  0  0
    5.6353   -0.2202    0.0000 H   0  0  0  0  0
    5.2316   -0.9089    0.0000 H   0  0  0  0  0
   10.5181   -1.0582    0.0000 H   0  0  0  0  0
   11.0411   -0.4888    0.0000 H   0  0  0  0  0
   12.0896    0.1826    0.0000 H   0  0  0  0  0
   11.9243    1.2437    0.0000 H   0  0  0  0  0
 27  1  1  6  0  0
 28  1  1  1  0  0
 29  2  1  1  0  0
 34  2  1  6  0  0
 30  3  1  6  0  0
  3 54  1  0  0  0
  4 19  1  0  0  0
  4 57  1  0  0  0
  5 20  1  0  0  0
  5 58  1  0  0  0
  6 21  1  0  0  0
  6 59  1  0  0  0
 35  7  1  6  0  0
  7 60  1  0  0  0
 36  8  1  1  0  0
  8 61  1  0  0  0
 37  9  1  6  0  0
  9 62  1  0  0  0
 38 10  1  6  0  0
 10 63  1  0  0  0
 39 11  1  1  0  0
 11 64  1  0  0  0
 40 12  1  1  0  0
 12 65  1  0  0  0
 41 13  1  1  0  0
 13 66  1  0  0  0
 42 14  1  6  0  0
 14 67  1  0  0  0
 15 28  1  0  0  0
 15 31  1  0  0  0
 16 29  1  0  0  0
 16 32  1  0  0  0
 17 30  1  0  0  0
 17 33  1  0  0  0
 18 54  2  0  0  0
 31 19  1  1  0  0
 19 68  1  0  0  0
 19 69  1  0  0  0
 32 20  1  1  0  0
 20 70  1  0  0  0
 20 71  1  0  0  0
 33 21  1  6  0  0
 21 72  1  0  0  0
 21 73  1  0  0  0
 24 22  1  6  0  0
 22 74  1  0  0  0
 22 75  1  0  0  0
 22 76  1  0  0  0
 26 23  1  1  0  0
 23 77  1  0  0  0
 23 78  1  0  0  0
 23 79  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 24 46  1  0  0  0
 25 43  1  0  0  0
 25 45  1  0  0  0
 25 47  1  6  0  0
 25 53  1  0  0  0
 26 44  1  0  0  0
 26 48  1  0  0  0
 26 54  1  0  0  0
 27 45  1  0  0  0
 27 49  1  0  0  0
 27 56  1  0  0  0
 28 34  1  0  0  0
 28 80  1  0  0  0
 29 35  1  0  0  0
 29 81  1  0  0  0
 30 36  1  0  0  0
 30 82  1  0  0  0
 31 37  1  0  0  0
 31 83  1  0  0  0
 32 38  1  0  0  0
 32 84  1  0  0  0
 33 39  1  0  0  0
 33 85  1  0  0  0
 34 40  1  0  0  0
 34 86  1  0  0  0
 35 41  1  0  0  0
 35 87  1  0  0  0
 36 42  1  0  0  0
 36 88  1  0  0  0
 37 40  1  0  0  0
 37 89  1  0  0  0
 38 41  1  0  0  0
 38 90  1  0  0  0
 39 42  1  0  0  0
 39 91  1  0  0  0
 40 92  1  0  0  0
 41 93  1  0  0  0
 42 94  1  0  0  0
 43 51  1  0  0  0
 43 95  1  1  0  0
 44 50  1  0  0  0
 44 96  1  1  0  0
 45 97  1  0  0  0
 45 98  1  0  0  0
 46 52  1  0  0  0
 46 99  1  0  0  0
 46100  1  0  0  0
 47 50  1  0  0  0
 47101  1  0  0  0
 47102  1  0  0  0
 48 52  1  0  0  0
 48103  1  0  0  0
 48104  1  0  0  0
 49 51  1  0  0  0
 49105  1  0  0  0
 49106  1  0  0  0
 50107  1  0  0  0
 50108  1  0  0  0
 51109  1  0  0  0
 51110  1  0  0  0
 52111  1  0  0  0
 52112  1  0  0  0
 53 56  1  0  0  0
 53113  1  0  0  0
 53114  1  0  0  0
 55 56  2  0  0  0
 55115  1  0  0  0
 55116  1  0  0  0
M  END
>  <ID>
705

>  <ID_CPDBAS_original>
1281

>  <Chemical name>
Stevioside

>  <CAS_RN>
57817-89-7

>  <TD50_Rat>
NP

$$$$
29327
 OpenBabel09110715422D

 33 33  0  0  0  0  0  0  0  0999 V2000
    5.1350   -3.4400    0.0000 O   0  0  0  0  0
    6.0010    0.0600    0.0000 O   0  0  0  0  0
    2.5369   -1.9400    0.0000 O   0  0  0  0  0
    2.5369    0.0600    0.0000 O   0  0  0  0  0
    5.1350   -1.4400    0.0000 O   0  0  0  0  0
    6.0010    4.0600    0.0000 O   0  0  0  0  0
    6.0010    1.0600    0.0000 O   0  0  0  0  0
    5.1350    2.5600    0.0000 N   0  0  0  0  0
    4.2690    1.0600    0.0000 N   0  0  0  0  0
    6.0010    3.0600    0.0000 N   0  0  0  0  0
    4.2690   -2.9400    0.0000 C   0  0  0  0  0
    4.2690    3.0600    0.0000 C   0  0  0  0  0
    5.1350   -0.4400    0.0000 C   0  0  0  0  0
    4.2690   -1.9400    0.0000 C   0  0  0  0  0
    3.4030   -1.4400    0.0000 C   0  0  0  0  0
    3.4030   -0.4400    0.0000 C   0  0  0  0  0
    4.2690    0.0600    0.0000 C   0  0  0  0  0
    5.1350    1.5600    0.0000 C   0  0  0  0  0
    5.1350   -4.0600    0.0000 H   0  0  0  0  0
    6.5380   -0.2500    0.0000 H   0  0  0  0  0
    2.5369   -2.5600    0.0000 H   0  0  0  0  0
    2.0000   -0.2500    0.0000 H   0  0  0  0  0
    3.7321    1.3700    0.0000 H   0  0  0  0  0
    3.6584   -2.8323    0.0000 H   0  0  0  0  0
    4.0569   -3.5226    0.0000 H   0  0  0  0  0
    4.5790    3.5969    0.0000 H   0  0  0  0  0
    3.7321    3.3700    0.0000 H   0  0  0  0  0
    3.9590    2.5231    0.0000 H   0  0  0  0  0
    5.1350    0.1800    0.0000 H   0  0  0  0  0
    4.8059   -2.2500    0.0000 H   0  0  0  0  0
    3.4030   -2.0600    0.0000 H   0  0  0  0  0
    3.4030    0.1800    0.0000 H   0  0  0  0  0
    3.7321    0.3700    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  1 19  1  0  0  0
 13  2  1  1  0  0
  2 20  1  0  0  0
 15  3  1  1  0  0
  3 21  1  0  0  0
 16  4  1  6  0  0
  4 22  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6 10  2  0  0  0
  7 18  2  0  0  0
  8 10  1  0  0  0
  8 12  1  0  0  0
  8 18  1  0  0  0
 17  9  1  1  0  0
  9 18  1  0  0  0
  9 23  1  0  0  0
 14 11  1  6  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 17  1  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 33  1  0  0  0
M  END
>  <ID>
706

>  <ID_CPDBAS_original>
1282

>  <Chemical name>
Streptozotocin

>  <CAS_RN>
18883-66-4

>  <TD50_Rat>
0.963

$$$$
7276
 OpenBabel09110715422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3660    1.9330    0.0000 O   0  0  0  0  0
    2.8660    1.0670    0.0000 C   0  0  0  0  0
    3.3660    1.9330    0.0000 C   0  0  0  0  0
    2.8660    0.0670    0.0000 C   0  0  0  0  0
    3.7321   -0.4330    0.0000 C   0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0
    3.7321   -1.4330    0.0000 C   0  0  0  0  0
    2.0000   -1.4330    0.0000 C   0  0  0  0  0
    2.8660   -1.9330    0.0000 C   0  0  0  0  0
    3.4649    0.9065    0.0000 H   0  0  0  0  0
    3.9486    1.7210    0.0000 H   0  0  0  0  0
    3.4737    2.5436    0.0000 H   0  0  0  0  0
    4.2690   -0.1230    0.0000 H   0  0  0  0  0
    1.4631   -0.1230    0.0000 H   0  0  0  0  0
    4.2690   -1.7430    0.0000 H   0  0  0  0  0
    1.4631   -1.7430    0.0000 H   0  0  0  0  0
    2.8660   -2.5530    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 10  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  5  7  1  0  0  0
  5 13  1  0  0  0
  6  8  2  0  0  0
  6 14  1  0  0  0
  7  9  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
M  END
>  <ID>
707

>  <ID_CPDBAS_original>
1286

>  <Chemical name>
Styrene oxide

>  <CAS_RN>
96-09-3

>  <TD50_Rat>
55.4

$$$$
7922
 OpenBabel09110715422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.7601   -0.7694    0.0000 O   0  0  0  0  0
    5.5201   -0.4907    0.0000 O   0  0  0  0  0
    2.0000   -0.4907    0.0000 O   0  0  0  0  0
    4.2601    0.7694    0.0000 C   0  0  0  0  0
    3.2601    0.7694    0.0000 C   0  0  0  0  0
    4.5691   -0.1816    0.0000 C   0  0  0  0  0
    2.9511   -0.1816    0.0000 C   0  0  0  0  0
    4.8665    0.8983    0.0000 H   0  0  0  0  0
    4.1953    1.3860    0.0000 H   0  0  0  0  0
    3.3249    1.3860    0.0000 H   0  0  0  0  0
    2.6536    0.8983    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  2  6  2  0  0  0
  3  7  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
M  END
>  <ID>
708

>  <ID_CPDBAS_original>
1287

>  <Chemical name>
Succinic anhydride

>  <CAS_RN>
108-30-5

>  <TD50_Rat>
NP

$$$$
7216
 OpenBabel09110715422D

 26 25  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.5000    0.0000 Cl  0  0  0  0  0
    4.5981   -0.0000    0.0000 S   0  0  0  0  0
    5.4641   -1.5000    0.0000 S   0  0  0  0  0
    6.3301   -0.0000    0.0000 N   0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0
    6.7976   -0.9749    0.0000 H   0  0  0  0  0
    7.5947   -0.9749    0.0000 H   0  0  0  0  0
    6.1181    1.5826    0.0000 H   0  0  0  0  0
    5.7195    0.8923    0.0000 H   0  0  0  0  0
    4.1306   -0.9749    0.0000 H   0  0  0  0  0
    3.3335   -0.9749    0.0000 H   0  0  0  0  0
    6.8862    2.0369    0.0000 H   0  0  0  0  0
    7.7331    1.8100    0.0000 H   0  0  0  0  0
    7.5062    0.9631    0.0000 H   0  0  0  0  0
    7.7522    0.5369    0.0000 H   0  0  0  0  0
    8.5991    0.3100    0.0000 H   0  0  0  0  0
    8.3722   -0.5369    0.0000 H   0  0  0  0  0
    3.4030    1.3100    0.0000 H   0  0  0  0  0
    2.3291    1.3100    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  2  7  1  0  0  0
  2 10  1  0  0  0
  3 10  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 10  1  0  0  0
  5  8  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6  9  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7 11  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
 11 12  2  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
M  END
>  <ID>
709

>  <ID_CPDBAS_original>
1289

>  <Chemical name>
Sulfallate

>  <CAS_RN>
95-06-7

>  <TD50_Rat>
26.1

$$$$
5344
 OpenBabel09110715422D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.8038    0.0000 S   0  0  0  0  0
    3.9706    3.2983    0.0000 O   0  0  0  0  0
    2.0000    0.8038    0.0000 O   0  0  0  0  0
    4.0000    0.8038    0.0000 O   0  0  0  0  0
    3.0000    1.8038    0.0000 N   0  0  0  0  0
    3.0000   -3.1962    0.0000 N   0  0  0  0  0
    4.9487    3.5062    0.0000 N   0  0  0  0  0
    6.4432    2.5357    0.0000 C   0  0  0  0  0
    4.9875    0.9189    0.0000 C   0  0  0  0  0
    3.8660    2.3038    0.0000 C   0  0  0  0  0
    5.4487    2.6402    0.0000 C   0  0  0  0  0
    3.0000   -0.1962    0.0000 C   0  0  0  0  0
    3.0000   -2.1962    0.0000 C   0  0  0  0  0
    4.7796    1.8970    0.0000 C   0  0  0  0  0
    2.1340   -0.6962    0.0000 C   0  0  0  0  0
    3.8660   -0.6962    0.0000 C   0  0  0  0  0
    2.1340   -1.6962    0.0000 C   0  0  0  0  0
    3.8660   -1.6962    0.0000 C   0  0  0  0  0
    2.4631    2.1138    0.0000 H   0  0  0  0  0
    2.4631   -3.5062    0.0000 H   0  0  0  0  0
    3.5369   -3.5062    0.0000 H   0  0  0  0  0
    6.3784    1.9191    0.0000 H   0  0  0  0  0
    7.0598    2.4709    0.0000 H   0  0  0  0  0
    6.5080    3.1523    0.0000 H   0  0  0  0  0
    5.1164    0.3124    0.0000 H   0  0  0  0  0
    5.5939    1.0478    0.0000 H   0  0  0  0  0
    4.3810    0.7900    0.0000 H   0  0  0  0  0
    4.4030   -0.3862    0.0000 H   0  0  0  0  0
    1.5970   -0.3862    0.0000 H   0  0  0  0  0
    4.4030   -2.0062    0.0000 H   0  0  0  0  0
    1.5970   -2.0062    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  1  4  2  0  0  0
  1  5  1  0  0  0
  1 12  1  0  0  0
  2  7  1  0  0  0
  2 10  1  0  0  0
  5 10  1  0  0  0
  5 19  1  0  0  0
  6 13  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7 11  2  0  0  0
  8 11  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 14  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 14  2  0  0  0
 11 14  1  0  0  0
 12 15  2  0  0  0
 12 16  1  0  0  0
 13 17  2  0  0  0
 13 18  1  0  0  0
 15 17  1  0  0  0
 15 29  1  0  0  0
 16 18  2  0  0  0
 16 28  1  0  0  0
 17 31  1  0  0  0
 18 30  1  0  0  0
M  END
>  <ID>
710

>  <ID_CPDBAS_original>
1292

>  <Chemical name>
Sulfisoxazole

>  <CAS_RN>
127-69-5

>  <TD50_Rat>
NP

$$$$
6498
 OpenBabel09110715422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.8090    0.3649    0.0000 S   0  0  0  0  0
    3.3968    1.1739    0.0000 O   0  0  0  0  0
    2.2212    1.1739    0.0000 O   0  0  0  0  0
    2.0000   -0.2229    0.0000 C   0  0  0  0  0
    3.6180   -0.2229    0.0000 C   0  0  0  0  0
    2.3090   -1.1739    0.0000 C   0  0  0  0  0
    3.3090   -1.1739    0.0000 C   0  0  0  0  0
    1.6900    0.3141    0.0000 H   0  0  0  0  0
    1.4336   -0.4750    0.0000 H   0  0  0  0  0
    4.1844   -0.4750    0.0000 H   0  0  0  0  0
    3.9280    0.3141    0.0000 H   0  0  0  0  0
    1.9446   -1.6755    0.0000 H   0  0  0  0  0
    3.6734   -1.6755    0.0000 H   0  0  0  0  0
  1  2  2  0  0  0
  1  3  2  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6 12  1  0  0  0
  7 13  1  0  0  0
M  END
>  <ID>
711

>  <ID_CPDBAS_original>
1294

>  <Chemical name>
3-Sulfolene

>  <CAS_RN>
77-79-2

>  <TD50_Rat>
NP

$$$$
6477
 OpenBabel09110715422D

 39 40  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.0000    0.0000 S   0  0  0  0  0
    2.7321    0.0000    0.0000 O   0  0  0  0  0
    4.7321    0.0000    0.0000 O   0  0  0  0  0
    5.4641    4.0000    0.0000 O   0  0  0  0  0
    2.0000   -4.0000    0.0000 O   0  0  0  0  0
    3.7321    4.0000    0.0000 N   0  0  0  0  0
    3.7321   -4.0000    0.0000 N   0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0
    4.5981    5.5000    0.0000 C   0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    3.7321   -3.0000    0.0000 C   0  0  0  0  0
    3.7321    3.0000    0.0000 C   0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0
    3.1951    4.3100    0.0000 H   0  0  0  0  0
    4.2690   -4.3100    0.0000 H   0  0  0  0  0
    3.4860   -5.5000    0.0000 H   0  0  0  0  0
    5.2181    5.5000    0.0000 H   0  0  0  0  0
    4.5981    6.1200    0.0000 H   0  0  0  0  0
    3.9781    5.5000    0.0000 H   0  0  0  0  0
    2.8660   -6.1200    0.0000 H   0  0  0  0  0
    2.2460   -5.5000    0.0000 H   0  0  0  0  0
    5.1350   -1.1900    0.0000 H   0  0  0  0  0
    2.3291   -1.1900    0.0000 H   0  0  0  0  0
    2.3291    1.1900    0.0000 H   0  0  0  0  0
    5.1350    1.1900    0.0000 H   0  0  0  0  0
    5.1350   -2.8100    0.0000 H   0  0  0  0  0
    2.3291   -2.8100    0.0000 H   0  0  0  0  0
    2.3291    2.8100    0.0000 H   0  0  0  0  0
    5.1350    2.8100    0.0000 H   0  0  0  0  0
  1  2  2  0  0  0
  1  3  2  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  4 11  2  0  0  0
  5 10  2  0  0  0
  6 11  1  0  0  0
  6 15  1  0  0  0
  6 24  1  0  0  0
  7 10  1  0  0  0
  7 14  1  0  0  0
  7 25  1  0  0  0
  8 10  1  0  0  0
  8 26  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 11  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 12 16  1  0  0  0
 12 19  2  0  0  0
 13 17  2  0  0  0
 13 18  1  0  0  0
 14 22  2  0  0  0
 14 23  1  0  0  0
 15 20  2  0  0  0
 15 21  1  0  0  0
 16 23  2  0  0  0
 16 32  1  0  0  0
 17 20  1  0  0  0
 17 35  1  0  0  0
 18 21  2  0  0  0
 18 34  1  0  0  0
 19 22  1  0  0  0
 19 33  1  0  0  0
 20 39  1  0  0  0
 21 38  1  0  0  0
 22 37  1  0  0  0
 23 36  1  0  0  0
M  END
>  <ID>
712

>  <ID_CPDBAS_original>
1295

>  <Chemical name>
4,4'-Sulfonylbisacetanilide

>  <CAS_RN>
77-46-3

>  <TD50_Rat>
55.6

$$$$
5362
 OpenBabel09110715422D

 58 60  0  0  0  0  0  0  0  0999 V2000
    7.3212    1.1681    0.0000 O   0  0  0  0  0
   10.5901    4.0515    0.0000 O   0  0  0  0  0
    9.0154    0.8080    0.0000 O   0  0  0  0  0
    8.8959    4.4116    0.0000 O   0  0  0  0  0
    4.5744    0.6900    0.0000 O   0  0  0  0  0
    7.4223   -1.3791    0.0000 O   0  0  0  0  0
    4.8532   -1.0701    0.0000 N   0  0  0  0  0
    5.6622   -1.6579    0.0000 N   0  0  0  0  0
    5.2962    1.3809    0.0000 C   0  0  0  0  0
    5.2962    2.3809    0.0000 C   0  0  0  0  0
    7.1132    0.1900    0.0000 C   0  0  0  0  0
    6.1622    0.8809    0.0000 C   0  0  0  0  0
    8.4801    2.4553    0.0000 C   0  0  0  0  0
    9.4312    2.7643    0.0000 C   0  0  0  0  0
    4.4301    2.8809    0.0000 C   0  0  0  0  0
    6.1622   -0.1191    0.0000 C   0  0  0  0  0
    8.2722    1.4771    0.0000 C   0  0  0  0  0
    9.6391    3.7424    0.0000 C   0  0  0  0  0
    6.4712   -1.0701    0.0000 C   0  0  0  0  0
    5.1622   -0.1191    0.0000 C   0  0  0  0  0
    5.6622   -2.6579    0.0000 C   0  0  0  0  0
    3.9021   -1.3791    0.0000 C   0  0  0  0  0
    6.5282   -3.1579    0.0000 C   0  0  0  0  0
    4.7962   -3.1579    0.0000 C   0  0  0  0  0
    3.6942   -2.3573    0.0000 C   0  0  0  0  0
    3.1590   -0.7100    0.0000 C   0  0  0  0  0
    2.2079   -1.0190    0.0000 C   0  0  0  0  0
    2.7431   -2.6663    0.0000 C   0  0  0  0  0
    4.7962   -4.1579    0.0000 C   0  0  0  0  0
    6.5282   -4.1579    0.0000 C   0  0  0  0  0
    2.0000   -1.9972    0.0000 C   0  0  0  0  0
    5.6622   -4.6579    0.0000 C   0  0  0  0  0
   10.7191    4.6579    0.0000 H   0  0  0  0  0
    5.0841    0.7983    0.0000 H   0  0  0  0  0
    4.6856    1.4886    0.0000 H   0  0  0  0  0
    5.5082    2.9635    0.0000 H   0  0  0  0  0
    5.9067    2.2733    0.0000 H   0  0  0  0  0
    7.7329    0.1683    0.0000 H   0  0  0  0  0
    7.1995   -0.4240    0.0000 H   0  0  0  0  0
    6.3742    1.4635    0.0000 H   0  0  0  0  0
    6.7728    0.7733    0.0000 H   0  0  0  0  0
    7.8605    2.4769    0.0000 H   0  0  0  0  0
    8.3938    3.0692    0.0000 H   0  0  0  0  0
   10.0508    2.7426    0.0000 H   0  0  0  0  0
    9.5175    2.1503    0.0000 H   0  0  0  0  0
    4.7401    3.4179    0.0000 H   0  0  0  0  0
    4.1201    2.3440    0.0000 H   0  0  0  0  0
    3.8932    3.1909    0.0000 H   0  0  0  0  0
    3.2879   -0.1036    0.0000 H   0  0  0  0  0
    4.1550   -2.7721    0.0000 H   0  0  0  0  0
    4.2592   -2.8479    0.0000 H   0  0  0  0  0
    7.0651   -2.8479    0.0000 H   0  0  0  0  0
    1.7472   -0.6042    0.0000 H   0  0  0  0  0
    2.6142   -3.2727    0.0000 H   0  0  0  0  0
    4.2592   -4.4679    0.0000 H   0  0  0  0  0
    7.0651   -4.4679    0.0000 H   0  0  0  0  0
    1.4103   -2.1888    0.0000 H   0  0  0  0  0
    5.6622   -5.2779    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  1 17  1  0  0  0
  2 18  1  0  0  0
  2 33  1  0  0  0
  3 17  2  0  0  0
  4 18  2  0  0  0
  5 20  2  0  0  0
  6 19  2  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  7 22  1  0  0  0
  8 19  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 15  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 16  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 16  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 18  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 19  1  0  0  0
 16 20  1  0  0  0
 21 23  2  0  0  0
 21 24  1  0  0  0
 22 25  2  0  0  0
 22 26  1  0  0  0
 23 30  1  0  0  0
 23 52  1  0  0  0
 24 29  2  0  0  0
 24 51  1  0  0  0
 25 28  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 31  1  0  0  0
 27 53  1  0  0  0
 28 31  2  0  0  0
 28 54  1  0  0  0
 29 32  1  0  0  0
 29 55  1  0  0  0
 30 32  2  0  0  0
 30 56  1  0  0  0
 31 57  1  0  0  0
 32 58  1  0  0  0
M  END
>  <ID>
713

>  <ID_CPDBAS_original>
1296

>  <Chemical name>
Suxibuzone

>  <CAS_RN>
27470-51-5

>  <TD50_Rat>
NP

$$$$
5284460
 OpenBabel09110715422D

 58 59  0  0  0  0  0  0  0  0999 V2000
    8.1756    0.0163    0.0000 O   0  0  0  0  0
    4.6802    0.2177    0.0000 O   0  0  0  0  0
    9.6710   -0.1619    0.0000 O   0  0  0  0  0
   10.7540   -2.2972    0.0000 O   0  0  0  0  0
    7.8185   -1.6785    0.0000 O   0  0  0  0  0
    3.0329    0.7529    0.0000 O   0  0  0  0  0
    5.9402    2.4778    0.0000 N   0  0  0  0  0
    9.4648   -1.1404    0.0000 C   0  0  0  0  0
   10.4433   -1.3467    0.0000 C   0  0  0  0  0
    9.2586   -2.1189    0.0000 C   0  0  0  0  0
    7.1971    0.2225    0.0000 C   0  0  0  0  0
   11.1112   -0.6024    0.0000 C   0  0  0  0  0
    8.3081   -2.4296    0.0000 C   0  0  0  0  0
   10.0029   -2.7868    0.0000 C   0  0  0  0  0
    4.0621   -1.6844    0.0000 C   0  0  0  0  0
    2.1058   -2.1002    0.0000 C   0  0  0  0  0
    4.9892    1.1688    0.0000 C   0  0  0  0  0
    5.9402    1.4778    0.0000 C   0  0  0  0  0
    4.9892    2.7868    0.0000 C   0  0  0  0  0
    4.4014    1.9778    0.0000 C   0  0  0  0  0
    6.8865    2.7825    0.0000 C   0  0  0  0  0
    8.4863   -0.9342    0.0000 C   0  0  0  0  0
    3.7020    0.0098    0.0000 C   0  0  0  0  0
    3.3930   -0.9413    0.0000 C   0  0  0  0  0
    2.4149   -1.1492    0.0000 C   0  0  0  0  0
    6.8865    1.1730    0.0000 C   0  0  0  0  0
    7.4701    1.9778    0.0000 C   0  0  0  0  0
   10.2603    0.0307    0.0000 H   0  0  0  0  0
   11.3606   -2.4250    0.0000 H   0  0  0  0  0
   10.0292   -1.8081    0.0000 H   0  0  0  0  0
    9.1307   -2.7256    0.0000 H   0  0  0  0  0
    6.5833    0.1352    0.0000 H   0  0  0  0  0
    7.1766   -0.3971    0.0000 H   0  0  0  0  0
   10.6497   -0.1883    0.0000 H   0  0  0  0  0
   11.5252   -0.1409    0.0000 H   0  0  0  0  0
   11.5726   -1.0164    0.0000 H   0  0  0  0  0
    7.7187   -2.6222    0.0000 H   0  0  0  0  0
    8.1155   -1.8403    0.0000 H   0  0  0  0  0
   10.4169   -2.3253    0.0000 H   0  0  0  0  0
   10.4644   -3.2009    0.0000 H   0  0  0  0  0
    9.5888   -3.2483    0.0000 H   0  0  0  0  0
    8.5007   -3.0189    0.0000 H   0  0  0  0  0
    3.6014   -2.0993    0.0000 H   0  0  0  0  0
    4.4770   -2.1452    0.0000 H   0  0  0  0  0
    4.5229   -1.2696    0.0000 H   0  0  0  0  0
    2.6955   -2.2918    0.0000 H   0  0  0  0  0
    1.9143   -2.6899    0.0000 H   0  0  0  0  0
    1.5162   -1.9086    0.0000 H   0  0  0  0  0
    4.3768    1.0718    0.0000 H   0  0  0  0  0
    5.9413    0.6778    0.0000 H   0  0  0  0  0
    5.2414    3.3532    0.0000 H   0  0  0  0  0
    4.4523    3.0968    0.0000 H   0  0  0  0  0
    3.9407    2.3926    0.0000 H   0  0  0  0  0
    3.9407    1.5629    0.0000 H   0  0  0  0  0
    6.6354    3.3494    0.0000 H   0  0  0  0  0
    7.4238    3.0917    0.0000 H   0  0  0  0  0
    2.0000   -0.6884    0.0000 H   0  0  0  0  0
    8.0901    1.9778    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  1 22  1  0  0  0
 17  2  1  6  0  0
  2 23  1  0  0  0
  3  8  1  0  0  0
  3 28  1  0  0  0
  4  9  1  0  0  0
  4 29  1  0  0  0
  5 22  2  0  0  0
  6 23  2  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 22  1  0  0  0
  9 12  1  0  0  0
  9 30  1  0  0  0
 10 13  1  0  0  0
 10 14  1  0  0  0
 10 31  1  0  0  0
 11 26  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 13 42  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 24  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 25  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 49  1  0  0  0
 18 26  1  0  0  0
 18 50  1  1  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 27  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 27 58  1  0  0  0
M  END
>  <ID>
714

>  <ID_CPDBAS_original>
1297

>  <Chemical name>
Symphytine

>  <CAS_RN>
22571-95-5

>  <TD50_Rat>
1.91

$$$$
11289
 OpenBabel09110715422D

 48 50  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.2500    0.0000 Cl  0  0  0  0  0
    2.8660    4.2500    0.0000 O   0  0  0  0  0
    7.1962    1.7500    0.0000 O   0  0  0  0  0
    3.7321   -4.2500    0.0000 O   0  0  0  0  0
    2.0000    4.7500    0.0000 C   0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0
    3.7321   -3.2500    0.0000 C   0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    2.0000    2.7500    0.0000 C   0  0  0  0  0
    3.7321    2.7500    0.0000 C   0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0
    3.7321    1.7500    0.0000 C   0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0
    2.3100    5.2869    0.0000 H   0  0  0  0  0
    1.4631    5.0600    0.0000 H   0  0  0  0  0
    1.6900    4.2131    0.0000 H   0  0  0  0  0
    2.5560   -4.2131    0.0000 H   0  0  0  0  0
    2.3291   -5.0600    0.0000 H   0  0  0  0  0
    3.1760   -5.2869    0.0000 H   0  0  0  0  0
    7.7522    0.7131    0.0000 H   0  0  0  0  0
    8.5991    0.9400    0.0000 H   0  0  0  0  0
    8.3722    1.7869    0.0000 H   0  0  0  0  0
    1.4631    3.0600    0.0000 H   0  0  0  0  0
    4.2690    3.0600    0.0000 H   0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0
    6.8671   -0.0600    0.0000 H   0  0  0  0  0
    5.4641    2.3700    0.0000 H   0  0  0  0  0
    4.2690    1.4400    0.0000 H   0  0  0  0  0
    1.4631    1.4400    0.0000 H   0  0  0  0  0
    5.4641   -0.8700    0.0000 H   0  0  0  0  0
    4.0611    1.5600    0.0000 H   0  0  0  0  0
    5.1350   -1.4400    0.0000 H   0  0  0  0  0
    2.3291   -1.4400    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  2  5  1  0  0  0
  2 10  1  0  0  0
  3  7  1  0  0  0
  3 11  1  0  0  0
  4  6  1  0  0  0
  4 12  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 14  1  0  0  0
  9 15  1  0  0  0
 10 16  2  0  0  0
 10 17  1  0  0  0
 11 18  2  0  0  0
 11 19  1  0  0  0
 12 20  2  0  0  0
 12 21  1  0  0  0
 13 22  2  0  0  0
 13 23  1  0  0  0
 14 26  2  0  0  0
 14 27  1  0  0  0
 15 24  1  0  0  0
 15 25  2  0  0  0
 16 22  1  0  0  0
 16 37  1  0  0  0
 17 23  2  0  0  0
 17 38  1  0  0  0
 18 26  1  0  0  0
 18 42  1  0  0  0
 19 27  2  0  0  0
 19 41  1  0  0  0
 20 25  1  0  0  0
 20 40  1  0  0  0
 21 24  2  0  0  0
 21 39  1  0  0  0
 22 44  1  0  0  0
 23 43  1  0  0  0
 24 48  1  0  0  0
 25 47  1  0  0  0
 26 46  1  0  0  0
 27 45  1  0  0  0
M  END
>  <ID>
715

>  <ID_CPDBAS_original>
1299

>  <Chemical name>
Chlorotrianisene

>  <CAS_RN>
569-57-3

>  <TD50_Rat>
NP

$$$$
1123
 OpenBabel09110715422D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.4030   -0.1270    0.0000 S   0  0  0  0  0
    2.5369   -0.6270    0.0000 O   0  0  0  0  0
    2.9030    0.7390    0.0000 O   0  0  0  0  0
    3.9030   -0.9930    0.0000 O   0  0  0  0  0
    6.0010    0.3730    0.0000 N   0  0  0  0  0
    4.2690    0.3730    0.0000 C   0  0  0  0  0
    5.1350   -0.1270    0.0000 C   0  0  0  0  0
    2.0000   -0.3170    0.0000 H   0  0  0  0  0
    6.5380    0.0630    0.0000 H   0  0  0  0  0
    6.0010    0.9930    0.0000 H   0  0  0  0  0
    4.6675    0.8480    0.0000 H   0  0  0  0  0
    3.8705    0.8480    0.0000 H   0  0  0  0  0
    4.7365   -0.6019    0.0000 H   0  0  0  0  0
    5.5335   -0.6019    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1  4  2  0  0  0
  1  6  1  0  0  0
  2  8  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
M  END
>  <ID>
716

>  <ID_CPDBAS_original>
1304

>  <Chemical name>
L-Taurine

>  <CAS_RN>
107-35-7

>  <TD50_Rat>
NP

$$$$
5386
 OpenBabel09110715422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.4641    1.7694    0.0000 F   0  0  0  0  0
    2.9230   -1.8184    0.0000 O   0  0  0  0  0
    2.0000   -0.2306    0.0000 O   0  0  0  0  0
    3.7321    2.7694    0.0000 O   0  0  0  0  0
    3.7321   -0.2306    0.0000 N   0  0  0  0  0
    2.8660    1.2694    0.0000 N   0  0  0  0  0
    3.7321   -1.2306    0.0000 C   0  0  0  0  0
    3.2321   -2.7694    0.0000 C   0  0  0  0  0
    4.5411   -1.8184    0.0000 C   0  0  0  0  0
    4.2321   -2.7694    0.0000 C   0  0  0  0  0
    2.8660    0.2694    0.0000 C   0  0  0  0  0
    3.7321    1.7694    0.0000 C   0  0  0  0  0
    4.5981    1.2694    0.0000 C   0  0  0  0  0
    4.5981    0.2694    0.0000 C   0  0  0  0  0
    2.3291    1.5794    0.0000 H   0  0  0  0  0
    4.2845   -0.9491    0.0000 H   0  0  0  0  0
    2.6256   -2.8983    0.0000 H   0  0  0  0  0
    3.2969   -3.3860    0.0000 H   0  0  0  0  0
    5.1075   -2.0705    0.0000 H   0  0  0  0  0
    4.8511   -1.2814    0.0000 H   0  0  0  0  0
    4.1672   -3.3860    0.0000 H   0  0  0  0  0
    4.8385   -2.8983    0.0000 H   0  0  0  0  0
    5.1350   -0.0406    0.0000 H   0  0  0  0  0
  1 13  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  3 11  2  0  0  0
  4 12  2  0  0  0
  5  7  1  0  0  0
  5 11  1  0  0  0
  5 14  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  6 15  1  0  0  0
  7  9  1  0  0  0
  7 16  1  0  0  0
  8 10  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 23  1  0  0  0
M  END
>  <ID>
717

>  <ID_CPDBAS_original>
1305

>  <Chemical name>
Tegafur

>  <CAS_RN>
37076-68-9

>  <TD50_Rat>
NP

$$$$
5403
 OpenBabel09110715422D

 35 35  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.8770    0.0000 O   0  0  0  0  0
    2.0000   -2.6230    0.0000 O   0  0  0  0  0
    5.4641   -2.6230    0.0000 O   0  0  0  0  0
    4.5981    1.8770    0.0000 N   0  0  0  0  0
    5.4641    2.3770    0.0000 C   0  0  0  0  0
    3.7321    0.3770    0.0000 C   0  0  0  0  0
    4.5981    0.8770    0.0000 C   0  0  0  0  0
    6.3301    2.8770    0.0000 C   0  0  0  0  0
    4.9641    3.2430    0.0000 C   0  0  0  0  0
    5.9641    1.5110    0.0000 C   0  0  0  0  0
    2.8660   -2.1230    0.0000 C   0  0  0  0  0
    4.5981   -2.1230    0.0000 C   0  0  0  0  0
    3.7321   -0.6230    0.0000 C   0  0  0  0  0
    3.7321   -2.6230    0.0000 C   0  0  0  0  0
    2.8660   -1.1230    0.0000 C   0  0  0  0  0
    4.5981   -1.1230    0.0000 C   0  0  0  0  0
    2.8660    1.4970    0.0000 H   0  0  0  0  0
    2.0000   -3.2430    0.0000 H   0  0  0  0  0
    5.4641   -3.2430    0.0000 H   0  0  0  0  0
    4.0611    2.1870    0.0000 H   0  0  0  0  0
    3.7321    0.9970    0.0000 H   0  0  0  0  0
    5.2087    0.9846    0.0000 H   0  0  0  0  0
    4.8101    0.2944    0.0000 H   0  0  0  0  0
    6.6401    2.3401    0.0000 H   0  0  0  0  0
    6.5010    1.8210    0.0000 H   0  0  0  0  0
    6.2741    0.9740    0.0000 H   0  0  0  0  0
    5.4272    1.2010    0.0000 H   0  0  0  0  0
    4.4272    2.9330    0.0000 H   0  0  0  0  0
    4.6541    3.7799    0.0000 H   0  0  0  0  0
    5.5010    3.5530    0.0000 H   0  0  0  0  0
    6.0201    3.4139    0.0000 H   0  0  0  0  0
    6.8671    3.1870    0.0000 H   0  0  0  0  0
    3.7321   -3.2430    0.0000 H   0  0  0  0  0
    5.1350   -0.8130    0.0000 H   0  0  0  0  0
    2.3291   -0.8130    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  1 17  1  0  0  0
  2 11  1  0  0  0
  2 18  1  0  0  0
  3 12  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 20  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  6 21  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 24  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 14  1  0  0  0
 11 15  2  0  0  0
 12 14  2  0  0  0
 12 16  1  0  0  0
 13 15  1  0  0  0
 13 16  2  0  0  0
 14 33  1  0  0  0
 15 35  1  0  0  0
 16 34  1  0  0  0
M  END
>  <ID>
718

>  <ID_CPDBAS_original>
1310

>  <Chemical name>
Terbutaline

>  <CAS_RN>
23031-25-6

>  <TD50_Rat>
410

$$$$
12902
 OpenBabel09110715422D

 49 49  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.4330    0.0000 O   0  0  0  0  0
    2.8660   -1.5670    0.0000 C   0  0  0  0  0
    4.5981    1.4330    0.0000 C   0  0  0  0  0
    6.3301   -1.5670    0.0000 C   0  0  0  0  0
    3.5981    1.4330    0.0000 C   0  0  0  0  0
    5.5981    1.4330    0.0000 C   0  0  0  0  0
    4.5981    2.4330    0.0000 C   0  0  0  0  0
    2.3660   -0.7010    0.0000 C   0  0  0  0  0
    3.3660   -2.4330    0.0000 C   0  0  0  0  0
    2.0000   -2.0670    0.0000 C   0  0  0  0  0
    6.8301   -0.7010    0.0000 C   0  0  0  0  0
    5.8301   -2.4330    0.0000 C   0  0  0  0  0
    7.1962   -2.0670    0.0000 C   0  0  0  0  0
    3.7321   -0.0670    0.0000 C   0  0  0  0  0
    3.7321   -1.0670    0.0000 C   0  0  0  0  0
    4.5981    0.4330    0.0000 C   0  0  0  0  0
    5.4641   -1.0670    0.0000 C   0  0  0  0  0
    5.4641   -0.0670    0.0000 C   0  0  0  0  0
    4.5981   -1.5670    0.0000 C   0  0  0  0  0
    2.8660    1.0530    0.0000 H   0  0  0  0  0
    4.5981    3.0530    0.0000 H   0  0  0  0  0
    5.2181    2.4330    0.0000 H   0  0  0  0  0
    1.8291   -1.0110    0.0000 H   0  0  0  0  0
    2.0560   -0.1640    0.0000 H   0  0  0  0  0
    2.9030   -0.3910    0.0000 H   0  0  0  0  0
    3.9030   -2.1230    0.0000 H   0  0  0  0  0
    3.6760   -2.9699    0.0000 H   0  0  0  0  0
    2.8291   -2.7430    0.0000 H   0  0  0  0  0
    2.3100   -2.6039    0.0000 H   0  0  0  0  0
    1.4631   -2.3770    0.0000 H   0  0  0  0  0
    1.6900   -1.5301    0.0000 H   0  0  0  0  0
    3.9781    2.4330    0.0000 H   0  0  0  0  0
    5.5981    0.8130    0.0000 H   0  0  0  0  0
    6.2181    1.4330    0.0000 H   0  0  0  0  0
    5.5981    2.0530    0.0000 H   0  0  0  0  0
    3.5981    2.0530    0.0000 H   0  0  0  0  0
    2.9781    1.4330    0.0000 H   0  0  0  0  0
    3.5981    0.8130    0.0000 H   0  0  0  0  0
    6.8862   -2.6039    0.0000 H   0  0  0  0  0
    6.2932   -0.3910    0.0000 H   0  0  0  0  0
    7.1401   -0.1640    0.0000 H   0  0  0  0  0
    7.3671   -1.0110    0.0000 H   0  0  0  0  0
    6.3671   -2.7430    0.0000 H   0  0  0  0  0
    5.5201   -2.9699    0.0000 H   0  0  0  0  0
    5.2932   -2.1230    0.0000 H   0  0  0  0  0
    7.5062   -1.5301    0.0000 H   0  0  0  0  0
    7.7331   -2.3770    0.0000 H   0  0  0  0  0
    4.5981   -2.1870    0.0000 H   0  0  0  0  0
    6.0010    0.2430    0.0000 H   0  0  0  0  0
  1 14  1  0  0  0
  1 20  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  2 15  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3 16  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  4 17  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  7 32  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 39  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 19  1  0  0  0
 16 18  2  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 18 49  1  0  0  0
 19 48  1  0  0  0
M  END
>  <ID>
719
>  <ID_CPDBAS_original>
1311

>  <Chemical name>
Phenol, 2,4,6-tris(1,1-dimethylethyl)-

>  <CAS_RN>
732-26-3

>  <TD50_Rat>
NP

$$$$
17107
 OpenBabel09110715422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.4641   -1.0000    0.0000 Cl  0  0  0  0  0
    2.0000   -1.0000    0.0000 Cl  0  0  0  0  0
    5.4641    1.0000    0.0000 Cl  0  0  0  0  0
    2.0000    1.0000    0.0000 Cl  0  0  0  0  0
    3.7321   -2.0000    0.0000 O   0  0  0  0  0
    2.8660    2.5000    0.0000 O   0  0  0  0  0
    4.5981    2.5000    0.0000 O   0  5  0  0  0
    3.7321    2.0000    0.0000 N   0  3  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    2.5560   -1.9631    0.0000 H   0  0  0  0  0
    2.3291   -2.8100    0.0000 H   0  0  0  0  0
    3.1760   -3.0369    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  2 11  1  0  0  0
  3 12  1  0  0  0
  4 13  1  0  0  0
  5  9  1  0  0  0
  5 14  1  0  0  0
  6  8  2  0  0  0
  7  8  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 10 12  2  0  0  0
 10 14  1  0  0  0
 11 13  1  0  0  0
 11 14  2  0  0  0
 12 15  1  0  0  0
 13 15  2  0  0  0
M  END
>  <ID>
720

>  <ID_CPDBAS_original>
1313

>  <Chemical name>
2,3,5,6-Tetrachloro-4-nitroanisole

>  <CAS_RN>
2438-88-2

>  <TD50_Rat>
NP

$$$$
27465
 OpenBabel09110715422D

 26 27  0  0  0  0  0  0  0  0999 V2000
    5.4641    0.5000    0.0000 Cl  0  0  0  0  0
    2.0000   -0.5000    0.0000 Cl  0  0  0  0  0
    5.4641   -2.5000    0.0000 Cl  0  0  0  0  0
    2.0000    2.5000    0.0000 Cl  0  0  0  0  0
    3.7321   -3.5000    0.0000 N   0  0  0  0  0
    3.7321    3.5000    0.0000 N   0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0
    3.7321   -2.5000    0.0000 C   0  0  0  0  0
    3.7321    2.5000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0
    3.1951   -3.8100    0.0000 H   0  0  0  0  0
    4.2690   -3.8100    0.0000 H   0  0  0  0  0
    4.2690    3.8100    0.0000 H   0  0  0  0  0
    3.1951    3.8100    0.0000 H   0  0  0  0  0
    2.3291   -2.3100    0.0000 H   0  0  0  0  0
    5.1350    2.3100    0.0000 H   0  0  0  0  0
    5.1350   -0.6900    0.0000 H   0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  2  7  1  0  0  0
  3  9  1  0  0  0
  4 10  1  0  0  0
  5 11  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6 12  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7 13  1  0  0  0
  7 15  2  0  0  0
  8 14  1  0  0  0
  8 16  2  0  0  0
  9 11  2  0  0  0
  9 18  1  0  0  0
 10 12  2  0  0  0
 10 17  1  0  0  0
 11 15  1  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 18  2  0  0  0
 14 17  2  0  0  0
 15 23  1  0  0  0
 16 24  1  0  0  0
 17 26  1  0  0  0
 18 25  1  0  0  0
M  END
>  <ID>
721

>  <ID_CPDBAS_original>
1314

>  <Chemical name>
2,2',5,5'-Tetrachlorobenzidine

>  <CAS_RN>
15721-02-5

>  <TD50_Rat>
NP

$$$$
15625
 OpenBabel09110715422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.0241    0.0000 Cl  0  0  0  0  0
    2.0000    1.0241    0.0000 Cl  0  0  0  0  0
    9.0603   -1.0241    0.0000 Cl  0  0  0  0  0
    9.0603    1.0241    0.0000 Cl  0  0  0  0  0
    5.5301    1.0000    0.0000 O   0  0  0  0  0
    5.5301   -1.0000    0.0000 O   0  0  0  0  0
    8.1962    0.5208    0.0000 C   0  0  0  0  0
    8.1962   -0.5208    0.0000 C   0  0  0  0  0
    2.8641    0.5208    0.0000 C   0  0  0  0  0
    2.8641   -0.5208    0.0000 C   0  0  0  0  0
    6.3962    0.5000    0.0000 C   0  0  0  0  0
    6.3962   -0.5000    0.0000 C   0  0  0  0  0
    4.6641    0.5000    0.0000 C   0  0  0  0  0
    4.6641   -0.5000    0.0000 C   0  0  0  0  0
    3.7702   -1.0347    0.0000 C   0  0  0  0  0
    3.7702    1.0347    0.0000 C   0  0  0  0  0
    7.2901   -1.0347    0.0000 C   0  0  0  0  0
    7.2901    1.0347    0.0000 C   0  0  0  0  0
    7.2829    1.6546    0.0000 H   0  0  0  0  0
    7.2829   -1.6546    0.0000 H   0  0  0  0  0
    3.7773    1.6546    0.0000 H   0  0  0  0  0
    3.7773   -1.6546    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  2  9  1  0  0  0
  3  8  1  0  0  0
  4  7  1  0  0  0
  5 11  1  0  0  0
  5 13  1  0  0  0
  6 12  1  0  0  0
  6 14  1  0  0  0
  7  8  2  0  0  0
  7 18  1  0  0  0
  8 17  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 18  2  0  0  0
 12 17  2  0  0  0
 13 14  1  0  0  0
 13 16  2  0  0  0
 14 15  2  0  0  0
 15 22  1  0  0  0
 16 21  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
M  END
>  <ID>
722

>  <ID_CPDBAS_original>
1315

>  <Chemical name>
2,3,7,8-Tetrachlorodibenzo-p-dioxin

>  <CAS_RN>
1746-01-6

>  <TD50_Rat>
0.0000457

$$$$
12418
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.5000    0.0000 Cl  0  0  0  0  0
    2.3660    0.8660    0.0000 Cl  0  0  0  0  0
    3.3660   -0.8660    0.0000 Cl  0  0  0  0  0
    4.5981    0.0000    0.0000 Cl  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    4.1306    0.9749    0.0000 H   0  0  0  0  0
    3.3335    0.9749    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  2  5  1  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
M  END
>  <ID>
723

>  <ID_CPDBAS_original>
1317

>  <Chemical name>
1,1,1,2-Tetrachloroethane

>  <CAS_RN>
630-20-6

>  <TD50_Rat>
NP

$$$$
6591
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 Cl  0  0  0  0  0
    2.8660   -1.2500    0.0000 Cl  0  0  0  0  0
    4.5981   -0.2500    0.0000 Cl  0  0  0  0  0
    3.7321    1.2500    0.0000 Cl  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.8660    0.3700    0.0000 H   0  0  0  0  0
    3.7321   -0.3700    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  2  5  1  0  0  0
  3  6  1  0  0  0
  4  6  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6  8  1  0  0  0
M  END
>  <ID>
724

>  <ID_CPDBAS_original>
1318

>  <Chemical name>
1,1,2,2-Tetrachloroethane

>  <CAS_RN>
79-34-5

>  <TD50_Rat>
NP

$$$$
31373
 OpenBabel09110715422D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 Cl  0  0  0  0  0
    2.8660   -1.2500    0.0000 Cl  0  0  0  0  0
    4.5981   -0.2500    0.0000 Cl  0  0  0  0  0
    3.7321    1.2500    0.0000 Cl  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
  1  5  1  0  0  0
  2  5  1  0  0  0
  3  6  1  0  0  0
  4  6  1  0  0  0
  5  6  2  0  0  0
M  END
>  <ID>
725

>  <ID_CPDBAS_original>
1319

>  <Chemical name>
Tetrachloroethylene

>  <CAS_RN>
127-18-4

>  <TD50_Rat>
101

$$$$
3117
 OpenBabel09110715422D

 36 35  0  0  0  0  0  0  0  0999 V2000
    6.3301    0.2500    0.0000 S   0  0  0  0  0
    5.4641   -0.2500    0.0000 S   0  0  0  0  0
    7.1962   -1.2500    0.0000 S   0  0  0  0  0
    4.5981    1.2500    0.0000 S   0  0  0  0  0
    8.0622    0.2500    0.0000 N   0  0  0  0  0
    3.7321   -0.2500    0.0000 N   0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0
    7.4516    1.1423    0.0000 H   0  0  0  0  0
    7.8501    1.8326    0.0000 H   0  0  0  0  0
    9.3267   -0.7249    0.0000 H   0  0  0  0  0
    8.5297   -0.7249    0.0000 H   0  0  0  0  0
    2.4675    0.7249    0.0000 H   0  0  0  0  0
    3.2646    0.7249    0.0000 H   0  0  0  0  0
    3.9441   -1.8326    0.0000 H   0  0  0  0  0
    4.3426   -1.1423    0.0000 H   0  0  0  0  0
    8.6182    2.2869    0.0000 H   0  0  0  0  0
    2.5560   -1.2131    0.0000 H   0  0  0  0  0
    2.3291   -2.0600    0.0000 H   0  0  0  0  0
    3.1760   -2.2869    0.0000 H   0  0  0  0  0
    9.4651    2.0600    0.0000 H   0  0  0  0  0
    9.2382    1.2131    0.0000 H   0  0  0  0  0
    9.4842    0.7869    0.0000 H   0  0  0  0  0
   10.3312    0.5600    0.0000 H   0  0  0  0  0
   10.1042   -0.2869    0.0000 H   0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  2 15  1  0  0  0
  3 16  2  0  0  0
  4 15  2  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  6 15  1  0  0  0
  7 14  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 13  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  9 11  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 12  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 25  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 14 28  1  0  0  0
M  END
>  <ID>
726

>  <ID_CPDBAS_original>
1322

>  <Chemical name>
Tetraethylthiuram disulfide

>  <CAS_RN>
97-77-8

>  <TD50_Rat>
NP

$$$$
13129
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.5000    0.0000 F   0  0  0  0  0
    2.3660    0.8660    0.0000 F   0  0  0  0  0
    3.3660   -0.8660    0.0000 F   0  0  0  0  0
    4.5981    0.0000    0.0000 F   0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    4.1306    0.9749    0.0000 H   0  0  0  0  0
    3.3335    0.9749    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  2  5  1  0  0  0
  3  5  1  0  0  0
  4  6  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
M  END
>  <ID>
727

>  <ID_CPDBAS_original>
1324

>  <Chemical name>
Ethane, 1,1,1,2-tetrafluoro-

>  <CAS_RN>
811-97-2

>  <TD50_Rat>
29900

$$$$
8301
 OpenBabel09110715422D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 F   0  0  0  0  0
    2.8660   -1.2500    0.0000 F   0  0  0  0  0
    4.5981   -0.2500    0.0000 F   0  0  0  0  0
    3.7321    1.2500    0.0000 F   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
  1  5  1  0  0  0
  2  5  1  0  0  0
  3  6  1  0  0  0
  4  6  1  0  0  0
  5  6  2  0  0  0
M  END
>  <ID>
728

>  <ID_CPDBAS_original>
1325

>  <Chemical name>
Tetrafluoroethylene

>  <CAS_RN>
116-14-3

>  <TD50_Rat>
107

$$$$
94506
 OpenBabel09110715422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 O   0  0  0  0  0
    2.0000   -1.7500    0.0000 O   0  0  0  0  0
    2.8660   -0.2500    0.0000 N   0  0  0  0  0
    2.8660   -1.2500    0.0000 N   0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0
    1.7879    1.8326    0.0000 H   0  0  0  0  0
    1.3894    1.1423    0.0000 H   0  0  0  0  0
    3.9441   -0.3326    0.0000 H   0  0  0  0  0
    4.3426    0.3577    0.0000 H   0  0  0  0  0
    3.2646    2.2249    0.0000 H   0  0  0  0  0
    2.4675    2.2249    0.0000 H   0  0  0  0  0
    4.3426    1.1423    0.0000 H   0  0  0  0  0
    3.9441    1.8326    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6  8  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
M  END
>  <ID>
729

>  <ID_CPDBAS_original>
1326

>  <Chemical name>
Tetrahydro-2-nitroso-2H-1,2-oxazine

>  <CAS_RN>
40548-68-3

>  <TD50_Rat>
24.3

$$$$
16078
 OpenBabel09110715422D

 53 55  0  0  0  0  0  0  0  0999 V2000
    7.2458    0.9330    0.0000 O   0  0  0  0  0
    8.9942   -2.1016    0.0000 O   0  0  0  0  0
    3.7320   -2.1324    0.0000 C   0  0  0  0  0
    4.5961   -1.6291    0.0000 C   0  0  0  0  0
    2.8641   -1.6358    0.0000 C   0  0  0  0  0
    5.4641   -2.1258    0.0000 C   0  0  0  0  0
    2.0000   -2.1391    0.0000 C   0  0  0  0  0
   10.8602   -1.6016    0.0000 C   0  0  0  0  0
   10.3602   -2.4676    0.0000 C   0  0  0  0  0
    9.8723    2.4676    0.0000 C   0  0  0  0  0
    9.8602   -1.6016    0.0000 C   0  0  0  0  0
    9.8602   -0.6016    0.0000 C   0  0  0  0  0
    8.9942   -0.1016    0.0000 C   0  0  0  0  0
   10.7702   -0.0948    0.0000 C   0  0  0  0  0
   10.7783    0.9468    0.0000 C   0  0  0  0  0
    9.8762    1.4676    0.0000 C   0  0  0  0  0
    8.9781    0.9399    0.0000 C   0  0  0  0  0
    7.2342   -0.0670    0.0000 C   0  0  0  0  0
    8.1282   -1.6016    0.0000 C   0  0  0  0  0
    6.3282   -1.6224    0.0000 C   0  0  0  0  0
    8.1282   -0.6016    0.0000 C   0  0  0  0  0
    6.3282   -0.5808    0.0000 C   0  0  0  0  0
    7.2342   -2.1363    0.0000 C   0  0  0  0  0
    6.7125    1.2492    0.0000 H   0  0  0  0  0
    4.1324   -2.6058    0.0000 H   0  0  0  0  0
    3.3353   -2.6089    0.0000 H   0  0  0  0  0
    4.1958   -1.1557    0.0000 H   0  0  0  0  0
    4.9928   -1.1526    0.0000 H   0  0  0  0  0
    2.4637   -1.1624    0.0000 H   0  0  0  0  0
    3.2608   -1.1593    0.0000 H   0  0  0  0  0
    5.8644   -2.5992    0.0000 H   0  0  0  0  0
    5.0674   -2.6022    0.0000 H   0  0  0  0  0
    1.6879   -1.6034    0.0000 H   0  0  0  0  0
    1.4643   -2.4512    0.0000 H   0  0  0  0  0
    2.3121   -2.6749    0.0000 H   0  0  0  0  0
    9.8233   -2.7776    0.0000 H   0  0  0  0  0
   10.6702   -3.0046    0.0000 H   0  0  0  0  0
   10.8972   -2.1576    0.0000 H   0  0  0  0  0
   10.8602   -2.2216    0.0000 H   0  0  0  0  0
   10.8602   -0.9816    0.0000 H   0  0  0  0  0
   11.4802   -1.6016    0.0000 H   0  0  0  0  0
    9.2523    2.4652    0.0000 H   0  0  0  0  0
    9.8699    3.0876    0.0000 H   0  0  0  0  0
   10.4923    2.4700    0.0000 H   0  0  0  0  0
   10.5499   -1.0069    0.0000 H   0  0  0  0  0
    9.6839    0.3037    0.0000 H   0  0  0  0  0
   11.3819    0.0066    0.0000 H   0  0  0  0  0
   10.9748   -0.6801    0.0000 H   0  0  0  0  0
   11.3883    0.8360    0.0000 H   0  0  0  0  0
   10.9918    1.5289    0.0000 H   0  0  0  0  0
    8.4377    1.2437    0.0000 H   0  0  0  0  0
    5.7924   -0.2687    0.0000 H   0  0  0  0  0
    7.2414   -2.7562    0.0000 H   0  0  0  0  0
  1 18  1  0  0  0
  1 24  1  0  0  0
  2 11  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  6  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  7  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6 20  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 11  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 11  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 16  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 45  1  6  0  0
 13 17  1  0  0  0
 13 21  1  0  0  0
 13 46  1  1  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 17 51  1  0  0  0
 18 21  2  0  0  0
 18 22  1  0  0  0
 19 21  1  0  0  0
 19 23  2  0  0  0
 20 22  2  0  0  0
 20 23  1  0  0  0
 22 52  1  0  0  0
 23 53  1  0  0  0
M  END
>  <ID>
730

>  <ID_CPDBAS_original>
1327

>  <Chemical name>
1-trans-delta-9-Tetrahydrocannabinol

>  <CAS_RN>
1972-08-3

>  <TD50_Rat>
NP

$$$$
8028
 OpenBabel09110715422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.8090   -0.7694    0.0000 O   0  0  0  0  0
    3.6180   -0.1816    0.0000 C   0  0  0  0  0
    2.0000   -0.1816    0.0000 C   0  0  0  0  0
    3.3090    0.7694    0.0000 C   0  0  0  0  0
    2.3090    0.7694    0.0000 C   0  0  0  0  0
    3.9280   -0.7186    0.0000 H   0  0  0  0  0
    4.1844    0.0705    0.0000 H   0  0  0  0  0
    1.4336    0.0705    0.0000 H   0  0  0  0  0
    1.6900   -0.7186    0.0000 H   0  0  0  0  0
    3.9155    0.8983    0.0000 H   0  0  0  0  0
    3.2442    1.3860    0.0000 H   0  0  0  0  0
    2.3738    1.3860    0.0000 H   0  0  0  0  0
    1.7026    0.8983    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  2  4  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  5  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
M  END
>  <ID>
731

>  <ID_CPDBAS_original>
1328

>  <Chemical name>
Tetrahydrofuran

>  <CAS_RN>
109-99-9

>  <TD50_Rat>
407

$$$$
29243
 OpenBabel09110715422D

 33 34  0  0  0  0  0  0  0  0999 V2000
    6.3031   -2.9412    0.0000 O   0  0  0  0  0
    4.2208    3.3021    0.0000 O   0  0  0  0  0
    2.4607   -0.9766    0.0000 O   0  0  0  0  0
    3.1330   -3.0457    0.0000 O   0  0  0  0  0
    5.0298   -1.2857    0.0000 O   0  0  0  0  0
    2.4888    0.3021    0.0000 O   0  0  0  0  0
    4.2208    0.3021    0.0000 N   0  0  0  0  0
    3.3548    1.8021    0.0000 N   0  0  0  0  0
    5.3086   -3.0457    0.0000 C   0  0  0  0  0
    4.2208    2.3021    0.0000 C   0  0  0  0  0
    4.2208   -0.6979    0.0000 C   0  0  0  0  0
    4.7208   -2.2367    0.0000 C   0  0  0  0  0
    3.4118   -1.2857    0.0000 C   0  0  0  0  0
    3.7208   -2.2367    0.0000 C   0  0  0  0  0
    5.0868    0.8021    0.0000 C   0  0  0  0  0
    5.0868    1.8021    0.0000 C   0  0  0  0  0
    3.3548    0.8021    0.0000 C   0  0  0  0  0
    6.6676   -3.4428    0.0000 H   0  0  0  0  0
    4.7578    3.6121    0.0000 H   0  0  0  0  0
    2.0000   -1.3915    0.0000 H   0  0  0  0  0
    3.3852   -3.6121    0.0000 H   0  0  0  0  0
    2.8179    2.1121    0.0000 H   0  0  0  0  0
    4.7514   -3.3175    0.0000 H   0  0  0  0  0
    5.4795   -3.6417    0.0000 H   0  0  0  0  0
    4.7578    2.6121    0.0000 H   0  0  0  0  0
    3.6684   -0.4164    0.0000 H   0  0  0  0  0
    5.3332   -2.1397    0.0000 H   0  0  0  0  0
    2.9734   -1.7241    0.0000 H   0  0  0  0  0
    3.1085   -2.1397    0.0000 H   0  0  0  0  0
    5.2989    0.2195    0.0000 H   0  0  0  0  0
    5.6974    0.9098    0.0000 H   0  0  0  0  0
    5.6974    1.6945    0.0000 H   0  0  0  0  0
    5.2989    2.3847    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  1 18  1  0  0  0
  2 10  1  0  0  0
  2 19  1  0  0  0
 13  3  1  1  0  0
  3 20  1  0  0  0
 14  4  1  1  0  0
  4 21  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6 17  2  0  0  0
 11  7  1  6  0  0
  7 15  1  0  0  0
  7 17  1  0  0  0
  8 10  1  0  0  0
  8 17  1  0  0  0
  8 22  1  0  0  0
 12  9  1  6  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 16  1  0  0  0
 10 25  1  0  0  0
 11 13  1  0  0  0
 11 26  1  0  0  0
 12 14  1  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
 16 32  1  0  0  0
 16 33  1  0  0  0
M  END
>  <ID>
732

>  <ID_CPDBAS_original>
1329

>  <Chemical name>
3,4,5,6-Tetrahydrouridine

>  <CAS_RN>
18771-50-1

>  <TD50_Rat>
NP

$$$$
5455
 OpenBabel09110715422D

 24 23  0  0  0  0  0  0  0  0999 V2000
    5.4641    0.2500    0.0000 S   0  0  0  0  0
    4.5981   -0.2500    0.0000 S   0  0  0  0  0
    6.3301   -1.2500    0.0000 S   0  0  0  0  0
    3.7321    1.2500    0.0000 S   0  0  0  0  0
    7.1962    0.2500    0.0000 N   0  0  0  0  0
    2.8660   -0.2500    0.0000 N   0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0
    3.4860   -1.2500    0.0000 H   0  0  0  0  0
    2.8660   -1.8700    0.0000 H   0  0  0  0  0
    2.2460   -1.2500    0.0000 H   0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0
    6.5762    1.2500    0.0000 H   0  0  0  0  0
    7.1962    1.8700    0.0000 H   0  0  0  0  0
    7.8162    1.2500    0.0000 H   0  0  0  0  0
    8.3722    0.2869    0.0000 H   0  0  0  0  0
    8.5991   -0.5600    0.0000 H   0  0  0  0  0
    7.7522   -0.7869    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1 12  1  0  0  0
  2 11  1  0  0  0
  3 12  2  0  0  0
  4 11  2  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 11  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
M  END
>  <ID>
733

>  <ID_CPDBAS_original>
1332

>  <Chemical name>
Tetramethylthiouram disulfide

>  <CAS_RN>
137-26-8

>  <TD50_Rat>
NP

$$$$
10509
 OpenBabel09110715422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.5000    0.0000 O   0  0  0  0  0
    2.8660   -1.5000    0.0000 O   0  0  0  0  0
    2.2321    0.8660    0.0000 O   0  0  0  0  0
    5.2321   -0.8660    0.0000 O   0  0  0  0  0
    5.4641    0.0000    0.0000 O   0  5  0  0  0
    2.0000   -0.0000    0.0000 O   0  5  0  0  0
    3.7321    1.7321    0.0000 O   0  5  0  0  0
    3.7321   -1.7321    0.0000 O   0  5  0  0  0
    4.5981    0.5000    0.0000 N   0  3  0  0  0
    2.8660   -0.5000    0.0000 N   0  3  0  0  0
    3.2321    0.8660    0.0000 N   0  3  0  0  0
    4.2321   -0.8660    0.0000 N   0  3  0  0  0
    3.7321    0.0000    0.0000 C   0  0  0  0  0
  1  9  2  0  0  0
  2 10  2  0  0  0
  3 11  2  0  0  0
  4 12  2  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
  7 11  1  0  0  0
  8 12  1  0  0  0
  9 13  1  0  0  0
 10 13  1  0  0  0
 11 13  1  0  0  0
 12 13  1  0  0  0
M  END
>  <ID>
734

>  <ID_CPDBAS_original>
1334

>  <Chemical name>
Tetranitromethane

>  <CAS_RN>
509-14-8

>  <TD50_Rat>
0.447

$$$$
7066
 OpenBabel09110715422D

 37 38  0  0  0  0  0  0  0  0999 V2000
    2.5000   -0.7024    0.0000 S   0  0  0  0  0
    6.1808   -2.0000    0.0000 N   0  0  0  0  0
    5.3147    0.5000    0.0000 N   0  0  0  0  0
    7.0468    0.5000    0.0000 N   0  0  0  0  0
    6.1808   -1.0000    0.0000 C   0  0  0  0  0
    5.3147   -0.5000    0.0000 C   0  0  0  0  0
    4.4487    1.0000    0.0000 C   0  0  0  0  0
    7.0468   -2.5000    0.0000 C   0  0  0  0  0
    5.3147   -2.5000    0.0000 C   0  0  0  0  0
    6.1808    1.0000    0.0000 C   0  0  0  0  0
    3.5827    0.5000    0.0000 C   0  0  0  0  0
    3.4781   -0.4945    0.0000 C   0  0  0  0  0
    2.0000    0.1636    0.0000 C   0  0  0  0  0
    7.9128    1.0000    0.0000 C   0  0  0  0  0
    2.6691    0.9067    0.0000 C   0  0  0  0  0
    6.1808    2.0000    0.0000 C   0  0  0  0  0
    7.9128    2.0000    0.0000 C   0  0  0  0  0
    7.0468    2.5000    0.0000 C   0  0  0  0  0
    6.3928   -0.4174    0.0000 H   0  0  0  0  0
    6.7913   -1.1077    0.0000 H   0  0  0  0  0
    5.1027   -1.0826    0.0000 H   0  0  0  0  0
    4.7041   -0.3923    0.0000 H   0  0  0  0  0
    4.0502    1.4749    0.0000 H   0  0  0  0  0
    4.8472    1.4749    0.0000 H   0  0  0  0  0
    5.6247   -3.0369    0.0000 H   0  0  0  0  0
    4.7778   -2.8100    0.0000 H   0  0  0  0  0
    5.0047   -1.9631    0.0000 H   0  0  0  0  0
    7.3568   -1.9631    0.0000 H   0  0  0  0  0
    7.5837   -2.8100    0.0000 H   0  0  0  0  0
    6.7368   -3.0369    0.0000 H   0  0  0  0  0
    3.9389   -0.9094    0.0000 H   0  0  0  0  0
    1.3834    0.2284    0.0000 H   0  0  0  0  0
    8.4497    0.6900    0.0000 H   0  0  0  0  0
    2.5402    1.5132    0.0000 H   0  0  0  0  0
    5.6438    2.3100    0.0000 H   0  0  0  0  0
    8.4497    2.3100    0.0000 H   0  0  0  0  0
    7.0468    3.1200    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  2  5  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3 10  1  0  0  0
  4 10  1  0  0  0
  4 14  2  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7 11  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 16  2  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 31  1  0  0  0
 13 15  2  0  0  0
 13 32  1  0  0  0
 14 17  1  0  0  0
 14 33  1  0  0  0
 15 34  1  0  0  0
 16 18  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
M  END
>  <ID>
735

>  <ID_CPDBAS_original>
1335

>  <Chemical name>
Thenyldiamine

>  <CAS_RN>
91-79-2

>  <TD50_Rat>
NP

$$$$
2153
 OpenBabel09110715422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.0000    0.0000 O   0  0  0  0  0
    3.7321    2.0000    0.0000 O   0  0  0  0  0
    2.8660    0.5000    0.0000 N   0  0  0  0  0
    3.7321   -1.0000    0.0000 N   0  0  0  0  0
    5.5443    0.8047    0.0000 N   0  0  0  0  0
    5.5443   -0.8047    0.0000 N   0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    6.1279    0.0000    0.0000 C   0  0  0  0  0
    5.7369    1.3941    0.0000 H   0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0
    3.1121   -2.0000    0.0000 H   0  0  0  0  0
    3.7321   -2.6200    0.0000 H   0  0  0  0  0
    4.3521   -2.0000    0.0000 H   0  0  0  0  0
    6.7479   -0.0000    0.0000 H   0  0  0  0  0
  1  9  2  0  0  0
  2 10  2  0  0  0
  3  7  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  4 11  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6 11  1  0  0  0
  6 13  2  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
 10 12  1  0  0  0
 11 12  2  0  0  0
 13 21  1  0  0  0
M  END
>  <ID>
736

>  <ID_CPDBAS_original>
1336

>  <Chemical name>
Theophylline

>  <CAS_RN>
58-55-9

>  <TD50_Rat>
NP

$$$$
5430
 OpenBabel09110715422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.8007    0.3030    0.0000 S   0  0  0  0  0
    4.6783    0.6077    0.0000 N   0  0  0  0  0
    4.6783   -1.0018    0.0000 N   0  0  0  0  0
    6.8497   -1.0060    0.0000 N   0  0  0  0  0
    5.2619   -0.1970    0.0000 C   0  0  0  0  0
    6.2619   -0.1970    0.0000 C   0  0  0  0  0
    3.7321    0.3030    0.0000 C   0  0  0  0  0
    3.7321   -0.6970    0.0000 C   0  0  0  0  0
    7.8007   -0.6970    0.0000 C   0  0  0  0  0
    6.8497    0.6120    0.0000 C   0  0  0  0  0
    2.8660    0.8030    0.0000 C   0  0  0  0  0
    2.8660   -1.1970    0.0000 C   0  0  0  0  0
    2.0000    0.3030    0.0000 C   0  0  0  0  0
    2.0000   -0.6970    0.0000 C   0  0  0  0  0
    4.8709    1.1970    0.0000 H   0  0  0  0  0
    8.3023   -1.0615    0.0000 H   0  0  0  0  0
    6.6581    1.2016    0.0000 H   0  0  0  0  0
    2.8660    1.4230    0.0000 H   0  0  0  0  0
    2.8660   -1.8170    0.0000 H   0  0  0  0  0
    1.4631    0.6130    0.0000 H   0  0  0  0  0
    1.4631   -1.0070    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  2  5  1  0  0  0
  2  7  1  0  0  0
  2 15  1  0  0  0
  3  5  2  0  0  0
  3  8  1  0  0  0
  4  6  1  0  0  0
  4  9  2  0  0  0
  5  6  1  0  0  0
  6 10  2  0  0  0
  7  8  1  0  0  0
  7 11  2  0  0  0
  8 12  2  0  0  0
  9 16  1  0  0  0
 10 17  1  0  0  0
 11 13  1  0  0  0
 11 18  1  0  0  0
 12 14  1  0  0  0
 12 19  1  0  0  0
 13 14  2  0  0  0
 13 20  1  0  0  0
 14 21  1  0  0  0
M  END
>  <ID>
737

>  <ID_CPDBAS_original>
1337

>  <Chemical name>
Thiabendazole

>  <CAS_RN>
148-79-8

>  <TD50_Rat>
NP

$$$$
27200
 OpenBabel09110715422D

 36 36  0  0  0  0  0  0  0  0999 V2000
    4.2690    4.2500    0.0000 Cl  0  0  0  0  0
    6.0010    4.2500    0.0000 Cl  0  0  0  0  0
    3.4030   -3.2500    0.0000 S   0  0  0  0  0
    2.5369    1.2500    0.0000 O   0  0  0  0  0
    6.0010    1.2500    0.0000 O   0  0  0  0  0
    4.4030   -3.2500    0.0000 O   0  0  0  0  0
    2.4030   -3.2500    0.0000 O   0  0  0  0  0
    6.0010    2.2500    0.0000 O   0  0  0  0  0
    4.2690    2.2500    0.0000 N   0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0
    5.1350    3.7500    0.0000 C   0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0
    3.4030   -4.2500    0.0000 C   0  0  0  0  0
    5.1350    2.7500    0.0000 C   0  0  0  0  0
    3.4030   -2.2500    0.0000 C   0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0
    2.5369   -1.7500    0.0000 C   0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0
    2.5369   -0.7500    0.0000 C   0  0  0  0  0
    2.0000    0.9400    0.0000 H   0  0  0  0  0
    6.5380    0.9400    0.0000 H   0  0  0  0  0
    3.7321    2.5600    0.0000 H   0  0  0  0  0
    4.8059    1.5600    0.0000 H   0  0  0  0  0
    5.1350    4.3700    0.0000 H   0  0  0  0  0
    3.4030    1.3700    0.0000 H   0  0  0  0  0
    4.7365    0.2751    0.0000 H   0  0  0  0  0
    5.5335    0.2751    0.0000 H   0  0  0  0  0
    3.4030   -4.8700    0.0000 H   0  0  0  0  0
    4.0230   -4.2500    0.0000 H   0  0  0  0  0
    2.7830   -4.2500    0.0000 H   0  0  0  0  0
    2.0000   -2.0600    0.0000 H   0  0  0  0  0
    4.8059   -2.0600    0.0000 H   0  0  0  0  0
    2.0000   -0.4400    0.0000 H   0  0  0  0  0
    4.8059   -0.4400    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  2 11  1  0  0  0
  3  6  2  0  0  0
  3  7  2  0  0  0
  3 14  1  0  0  0
  3 16  1  0  0  0
 12  4  1  1  0  0
  4 22  1  0  0  0
  5 13  1  0  0  0
  5 23  1  0  0  0
  8 15  2  0  0  0
 10  9  1  6  0  0
  9 15  1  0  0  0
  9 24  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 10 25  1  0  0  0
 11 15  1  0  0  0
 11 26  1  0  0  0
 12 17  1  0  0  0
 12 27  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 16 18  2  0  0  0
 16 19  1  0  0  0
 17 20  2  0  0  0
 17 21  1  0  0  0
 18 20  1  0  0  0
 18 34  1  0  0  0
 19 21  2  0  0  0
 19 33  1  0  0  0
 20 36  1  0  0  0
 21 35  1  0  0  0
M  END
>  <ID>
738

>  <ID_CPDBAS_original>
1338

>  <Chemical name>
Thiamphenicol

>  <CAS_RN>
15318-45-3

>  <TD50_Rat>
NP

$$$$
5453
 OpenBabel09110715422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.0000    0.0000 S   0  0  0  0  0
    3.0000   -0.0000    0.0000 P   0  0  0  0  0
    4.0000    0.0000    0.0000 N   0  0  0  0  0
    3.0000    1.0000    0.0000 N   0  0  0  0  0
    3.0000   -1.0000    0.0000 N   0  0  0  0  0
    3.5000   -1.8660    0.0000 C   0  0  0  0  0
    2.5000   -1.8660    0.0000 C   0  0  0  0  0
    3.5000    1.8660    0.0000 C   0  0  0  0  0
    2.5000    1.8660    0.0000 C   0  0  0  0  0
    4.8660   -0.5000    0.0000 C   0  0  0  0  0
    4.8660    0.5000    0.0000 C   0  0  0  0  0
    4.6540    1.0826    0.0000 H   0  0  0  0  0
    5.4766    0.6077    0.0000 H   0  0  0  0  0
    5.4766   -0.6077    0.0000 H   0  0  0  0  0
    4.6540   -1.0826    0.0000 H   0  0  0  0  0
    1.9174    1.6540    0.0000 H   0  0  0  0  0
    2.3923    2.4766    0.0000 H   0  0  0  0  0
    3.6077    2.4766    0.0000 H   0  0  0  0  0
    4.0826    1.6540    0.0000 H   0  0  0  0  0
    4.0826   -1.6540    0.0000 H   0  0  0  0  0
    3.6077   -2.4766    0.0000 H   0  0  0  0  0
    2.3923   -2.4766    0.0000 H   0  0  0  0  0
    1.9174   -1.6540    0.0000 H   0  0  0  0  0
  1  2  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  9 16  1  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
M  END
>  <ID>
739

>  <ID_CPDBAS_original>
1339

>  <Chemical name>
Tris(aziridinyl)-phosphine sulfide (thio-tepa)

>  <CAS_RN>
52-24-4

>  <TD50_Rat>
0.164

$$$$
2723949
 OpenBabel09110715422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.8660   -1.0600    0.0000 S   0  0  0  0  0
    3.7321    0.4400    0.0000 N   0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0
    4.2690    0.1300    0.0000 H   0  0  0  0  0
    3.7321    1.0600    0.0000 H   0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
M  END
>  <ID>
740

>  <ID_CPDBAS_original>
1340

>  <Chemical name>
Thioacetamide

>  <CAS_RN>
62-55-5

>  <TD50_Rat>
11.5

$$$$
7308
 OpenBabel09110715422D

 55 56  0  0  0  0  0  0  0  0999 V2000
    6.0010   -1.5000    0.0000 S   0  0  0  0  0
    9.4651    0.5000    0.0000 O   0  0  0  0  0
    2.5369    0.5000    0.0000 O   0  0  0  0  0
    4.2690    1.5000    0.0000 C   0  0  0  0  0
    9.4651   -1.5000    0.0000 C   0  0  0  0  0
    4.2690    2.5000    0.0000 C   0  0  0  0  0
    5.2690    1.5000    0.0000 C   0  0  0  0  0
    3.2690    1.5000    0.0000 C   0  0  0  0  0
   10.3312   -2.0000    0.0000 C   0  0  0  0  0
    8.9651   -2.3660    0.0000 C   0  0  0  0  0
    9.9651   -0.6340    0.0000 C   0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0
    6.8671   -1.0000    0.0000 C   0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  0  0  0
    8.5991   -0.0000    0.0000 C   0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0
    8.5991   -1.0000    0.0000 C   0  0  0  0  0
    6.8671   -0.0000    0.0000 C   0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0
    7.7331   -1.5000    0.0000 C   0  0  0  0  0
    5.1350   -0.0000    0.0000 C   0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0
    9.4651    1.1200    0.0000 H   0  0  0  0  0
    2.0000    0.1900    0.0000 H   0  0  0  0  0
   10.5021   -0.9440    0.0000 H   0  0  0  0  0
    9.5021   -2.6760    0.0000 H   0  0  0  0  0
    8.6551   -2.9030    0.0000 H   0  0  0  0  0
    8.4282   -2.0560    0.0000 H   0  0  0  0  0
   10.6412   -1.4631    0.0000 H   0  0  0  0  0
   10.8681   -2.3100    0.0000 H   0  0  0  0  0
   10.0212   -2.5369    0.0000 H   0  0  0  0  0
    3.2690    0.8800    0.0000 H   0  0  0  0  0
    2.6490    1.5000    0.0000 H   0  0  0  0  0
    3.2690    2.1200    0.0000 H   0  0  0  0  0
    5.2690    2.1200    0.0000 H   0  0  0  0  0
    5.8890    1.5000    0.0000 H   0  0  0  0  0
    5.2690    0.8800    0.0000 H   0  0  0  0  0
    3.6490    2.5000    0.0000 H   0  0  0  0  0
    4.2690    3.1200    0.0000 H   0  0  0  0  0
    4.8890    2.5000    0.0000 H   0  0  0  0  0
   10.2751   -0.0970    0.0000 H   0  0  0  0  0
    9.4282   -0.3240    0.0000 H   0  0  0  0  0
    4.2690   -3.1200    0.0000 H   0  0  0  0  0
    3.6490   -2.5000    0.0000 H   0  0  0  0  0
    5.6910   -0.0369    0.0000 H   0  0  0  0  0
    5.4641    0.8100    0.0000 H   0  0  0  0  0
    6.3110    1.0369    0.0000 H   0  0  0  0  0
    4.8890   -2.5000    0.0000 H   0  0  0  0  0
    5.6719    0.3100    0.0000 H   0  0  0  0  0
    7.7331   -2.1200    0.0000 H   0  0  0  0  0
    2.8660   -1.3100    0.0000 H   0  0  0  0  0
    7.7331    1.1200    0.0000 H   0  0  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2 17  1  0  0  0
  2 26  1  0  0  0
  3 16  1  0  0  0
  3 27  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  4 18  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  5 19  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 28  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 20  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 21  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 13 51  1  0  0  0
 14 20  1  0  0  0
 14 22  2  0  0  0
 15 21  1  0  0  0
 15 23  2  0  0  0
 16 18  2  0  0  0
 16 25  1  0  0  0
 17 19  2  0  0  0
 17 24  1  0  0  0
 18 23  1  0  0  0
 19 22  1  0  0  0
 20 24  2  0  0  0
 21 25  2  0  0  0
 22 53  1  0  0  0
 23 52  1  0  0  0
 24 55  1  0  0  0
 25 54  1  0  0  0
M  END
>  <ID>
741

>  <ID_CPDBAS_original>
1341

>  <Chemical name>
4,4-Thiobis(6-tert-butyl-m-cresol)

>  <CAS_RN>
96-69-5

>  <TD50_Rat>
NP

$$$$
8765
 OpenBabel09110715422D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.8450    0.0000 S   0  0  0  0  0
    6.3301    2.8450    0.0000 N   0  0  0  0  0
    2.8660   -3.1550    0.0000 N   0  0  0  0  0
    3.7321    1.3450    0.0000 C   0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0
    5.4641    2.3450    0.0000 C   0  0  0  0  0
    3.7321   -0.6550    0.0000 C   0  0  0  0  0
    2.0000   -0.6550    0.0000 C   0  0  0  0  0
    3.7321    2.3450    0.0000 C   0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0
    4.5981    2.8450    0.0000 C   0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0
    3.7321   -1.6550    0.0000 C   0  0  0  0  0
    2.3291   -3.4650    0.0000 H   0  0  0  0  0
    3.4030   -3.4650    0.0000 H   0  0  0  0  0
    6.3301    3.4650    0.0000 H   0  0  0  0  0
    6.8671    2.5350    0.0000 H   0  0  0  0  0
    4.2690   -0.3450    0.0000 H   0  0  0  0  0
    1.4631   -0.3450    0.0000 H   0  0  0  0  0
    3.1951    2.6550    0.0000 H   0  0  0  0  0
    4.5981    0.2250    0.0000 H   0  0  0  0  0
    4.2690   -1.9650    0.0000 H   0  0  0  0  0
    1.4631   -1.9650    0.0000 H   0  0  0  0  0
    4.5981    3.4650    0.0000 H   0  0  0  0  0
    6.0010    1.0350    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  2  7  1  0  0  0
  2 18  1  0  0  0
  2 19  1  0  0  0
  3  6  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  4 10  1  0  0  0
  4 11  2  0  0  0
  5  8  1  0  0  0
  5  9  2  0  0  0
  6 14  2  0  0  0
  6 15  1  0  0  0
  7 12  2  0  0  0
  7 13  1  0  0  0
  8 15  2  0  0  0
  8 20  1  0  0  0
  9 14  1  0  0  0
  9 21  1  0  0  0
 10 13  2  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 12 27  1  0  0  0
 13 26  1  0  0  0
 14 25  1  0  0  0
 15 24  1  0  0  0
M  END
>  <ID>
742

>  <ID_CPDBAS_original>
1344

>  <Chemical name>
4,4'-Thiodianiline

>  <CAS_RN>
139-65-1

>  <TD50_Rat>
3.71

$$$$
3000603
 OpenBabel09110715422D

 32 34  0  0  0  0  0  0  0  0999 V2000
    4.2690   -3.8284    0.0000 S   0  0  0  0  0
    6.7577    3.2384    0.0000 O   0  0  0  0  0
    8.1552    1.8206    0.0000 O   0  0  0  0  0
    5.8055    0.7369    0.0000 O   0  0  0  0  0
    2.5369   -0.8284    0.0000 N   0  0  0  0  0
    6.0812   -1.0237    0.0000 N   0  0  0  0  0
    4.2690   -0.8284    0.0000 N   0  0  0  0  0
    3.4030   -2.3284    0.0000 N   0  0  0  0  0
    6.0812   -2.6332    0.0000 N   0  0  0  0  0
    6.0873    2.4965    0.0000 C   0  0  0  0  0
    6.3919   -0.0732    0.0000 C   0  0  0  0  0
    6.3947    1.5449    0.0000 C   0  0  0  0  0
    7.3452    1.2342    0.0000 C   0  0  0  0  0
    7.3435    0.2342    0.0000 C   0  0  0  0  0
    3.4030   -1.3284    0.0000 C   0  0  0  0  0
    5.1350   -1.3284    0.0000 C   0  0  0  0  0
    4.2690   -2.8284    0.0000 C   0  0  0  0  0
    5.1350   -2.3284    0.0000 C   0  0  0  0  0
    6.6648   -1.8284    0.0000 C   0  0  0  0  0
    6.5672    3.8284    0.0000 H   0  0  0  0  0
    8.7212    1.5674    0.0000 H   0  0  0  0  0
    2.0000   -1.1384    0.0000 H   0  0  0  0  0
    2.5369   -0.2084    0.0000 H   0  0  0  0  0
    4.2690   -0.2084    0.0000 H   0  0  0  0  0
    5.7065    2.9857    0.0000 H   0  0  0  0  0
    5.5394    2.2063    0.0000 H   0  0  0  0  0
    5.7794   -0.1691    0.0000 H   0  0  0  0  0
    5.7825    1.6429    0.0000 H   0  0  0  0  0
    7.2493    1.8467    0.0000 H   0  0  0  0  0
    7.4713   -0.3725    0.0000 H   0  0  0  0  0
    7.9602    0.2979    0.0000 H   0  0  0  0  0
    7.2848   -1.8284    0.0000 H   0  0  0  0  0
  1 17  2  0  0  0
  2 10  1  0  0  0
  2 20  1  0  0  0
 13  3  1  1  0  0
  3 21  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5 15  1  0  0  0
  5 22  1  0  0  0
  5 23  1  0  0  0
 11  6  1  6  0  0
  6 16  1  0  0  0
  6 19  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  7 24  1  0  0  0
  8 15  2  0  0  0
  8 17  1  0  0  0
  9 18  1  0  0  0
  9 19  2  0  0  0
 12 10  1  6  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 14  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 16 18  2  0  0  0
 17 18  1  0  0  0
 19 32  1  0  0  0
M  END
>  <ID>
743

>  <ID_CPDBAS_original>
1345

>  <Chemical name>
beta-Thioguanidine deoxyriboside

>  <CAS_RN>
789-61-7

>  <TD50_Rat>
2.1

$$$$
2723789
 OpenBabel09110715422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.4030   -1.0600    0.0000 S   0  0  0  0  0
    4.2690    0.4400    0.0000 N   0  0  0  0  0
    5.1350   -0.0600    0.0000 N   0  0  0  0  0
    2.5369    0.4400    0.0000 N   0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0
    4.2690    1.0600    0.0000 H   0  0  0  0  0
    5.6719    0.2500    0.0000 H   0  0  0  0  0
    5.1350   -0.6800    0.0000 H   0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0
    2.5369    1.0600    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
M  END
>  <ID>
744

>  <ID_CPDBAS_original>
1346

>  <Chemical name>
Thiosemicarbazide

>  <CAS_RN>
79-19-6

>  <TD50_Rat>
NP

$$$$
1269845
 OpenBabel09110715422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.6900    0.0000 S   0  0  0  0  0
    5.4641   -0.6900    0.0000 O   0  0  0  0  0
    3.7321   -0.6900    0.0000 N   0  0  0  0  0
    2.8660    0.8100    0.0000 N   0  0  0  0  0
    2.8660   -0.1900    0.0000 C   0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  0  0  0
    3.7321    1.3100    0.0000 C   0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0
    3.7321   -1.3100    0.0000 H   0  0  0  0  0
    2.3291    1.1200    0.0000 H   0  0  0  0  0
    3.7321    1.9300    0.0000 H   0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2  6  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 10  1  0  0  0
  6  8  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8 12  1  0  0  0
M  END
>  <ID>
745

>  <ID_CPDBAS_original>
1347

>  <Chemical name>
Thiouracil

>  <CAS_RN>
141-90-2

>  <TD50_Rat>
11.9

$$$$
2723790
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.4030   -1.0600    0.0000 S   0  0  0  0  0
    4.2690    0.4400    0.0000 N   0  0  0  0  0
    2.5369    0.4400    0.0000 N   0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0
    4.8059    0.1300    0.0000 H   0  0  0  0  0
    4.2690    1.0600    0.0000 H   0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0
    2.5369    1.0600    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
M  END
>  <ID>
746

>  <ID_CPDBAS_original>
1348

>  <Chemical name>
Thiourea

>  <CAS_RN>
62-56-6

>  <TD50_Rat>
98.5

$$$$
14985
 OpenBabel09110715422D

 81 82  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.7543    0.0000 O   0  0  0  0  0
    6.0290   -2.7889    0.0000 O   0  0  0  0  0
   12.9483    1.1659    0.0000 C   0  0  0  0  0
    9.9417   -0.5546    0.0000 C   0  0  0  0  0
   15.9550    2.8863    0.0000 C   0  0  0  0  0
   12.4450    0.3018    0.0000 C   0  0  0  0  0
   10.9417   -0.5585    0.0000 C   0  0  0  0  0
   13.9483    1.1620    0.0000 C   0  0  0  0  0
   15.4516    2.0222    0.0000 C   0  0  0  0  0
    9.4383   -1.4187    0.0000 C   0  0  0  0  0
   11.4450    0.3056    0.0000 C   0  0  0  0  0
   14.4517    2.0261    0.0000 C   0  0  0  0  0
    8.4383   -1.4149    0.0000 C   0  0  0  0  0
    7.9350   -2.2789    0.0000 C   0  0  0  0  0
   12.4517    2.0338    0.0000 C   0  0  0  0  0
    9.4450    0.3133    0.0000 C   0  0  0  0  0
   15.4583    3.7543    0.0000 C   0  0  0  0  0
   16.9550    2.8825    0.0000 C   0  0  0  0  0
    7.4317   -3.1430    0.0000 C   0  0  0  0  0
    2.5369   -2.7543    0.0000 C   0  0  0  0  0
    4.2690   -3.7543    0.0000 C   0  0  0  0  0
    4.2690    0.2457    0.0000 C   0  0  0  0  0
    6.9350   -2.2751    0.0000 C   0  0  0  0  0
    6.9350   -1.2335    0.0000 C   0  0  0  0  0
    6.0290   -0.7196    0.0000 C   0  0  0  0  0
    3.4030   -1.2543    0.0000 C   0  0  0  0  0
    5.1350   -2.2543    0.0000 C   0  0  0  0  0
    3.4030   -2.2543    0.0000 C   0  0  0  0  0
    4.2690   -2.7543    0.0000 C   0  0  0  0  0
    4.2690   -0.7543    0.0000 C   0  0  0  0  0
    5.1350   -1.2543    0.0000 C   0  0  0  0  0
    2.0000   -1.0643    0.0000 H   0  0  0  0  0
   13.2604    1.7016    0.0000 H   0  0  0  0  0
    9.3217   -0.5522    0.0000 H   0  0  0  0  0
   16.2629    2.3482    0.0000 H   0  0  0  0  0
   13.0268    0.0875    0.0000 H   0  0  0  0  0
   12.3350   -0.3084    0.0000 H   0  0  0  0  0
   11.5235   -0.7728    0.0000 H   0  0  0  0  0
   10.8317   -1.1686    0.0000 H   0  0  0  0  0
   14.5301    0.9477    0.0000 H   0  0  0  0  0
   13.8383    0.5518    0.0000 H   0  0  0  0  0
   15.3416    1.4121    0.0000 H   0  0  0  0  0
   16.0334    1.8079    0.0000 H   0  0  0  0  0
   10.0201   -1.6330    0.0000 H   0  0  0  0  0
    9.3283   -2.0289    0.0000 H   0  0  0  0  0
   10.8632    0.5199    0.0000 H   0  0  0  0  0
   11.5550    0.9158    0.0000 H   0  0  0  0  0
   13.8699    2.2404    0.0000 H   0  0  0  0  0
   14.5617    2.6363    0.0000 H   0  0  0  0  0
    7.8566   -1.2006    0.0000 H   0  0  0  0  0
    8.5484   -0.8047    0.0000 H   0  0  0  0  0
    7.8250   -2.8891    0.0000 H   0  0  0  0  0
    8.5168   -2.4932    0.0000 H   0  0  0  0  0
   12.9898    2.3417    0.0000 H   0  0  0  0  0
   12.1437    2.5719    0.0000 H   0  0  0  0  0
   11.9135    1.7259    0.0000 H   0  0  0  0  0
    8.9069    0.0054    0.0000 H   0  0  0  0  0
    9.1371    0.8515    0.0000 H   0  0  0  0  0
    9.9831    0.6213    0.0000 H   0  0  0  0  0
   16.9526    2.2625    0.0000 H   0  0  0  0  0
   14.9202    3.4463    0.0000 H   0  0  0  0  0
   15.1504    4.2924    0.0000 H   0  0  0  0  0
   15.9965    4.0622    0.0000 H   0  0  0  0  0
   16.9574    3.5025    0.0000 H   0  0  0  0  0
   17.5750    2.8801    0.0000 H   0  0  0  0  0
    7.9698   -2.8351    0.0000 H   0  0  0  0  0
    7.7396   -3.6812    0.0000 H   0  0  0  0  0
    6.8936   -3.4510    0.0000 H   0  0  0  0  0
    2.8469   -3.2912    0.0000 H   0  0  0  0  0
    2.0000   -3.0643    0.0000 H   0  0  0  0  0
    2.2269   -2.2173    0.0000 H   0  0  0  0  0
    4.8890   -3.7543    0.0000 H   0  0  0  0  0
    4.2690   -4.3743    0.0000 H   0  0  0  0  0
    3.6490   -3.7543    0.0000 H   0  0  0  0  0
    3.6490    0.2457    0.0000 H   0  0  0  0  0
    4.2690    0.8657    0.0000 H   0  0  0  0  0
    4.8890    0.2457    0.0000 H   0  0  0  0  0
    7.1441   -0.6498    0.0000 H   0  0  0  0  0
    7.5459   -1.3396    0.0000 H   0  0  0  0  0
    5.6244   -0.2498    0.0000 H   0  0  0  0  0
    6.4226   -0.2406    0.0000 H   0  0  0  0  0
  1 26  1  0  0  0
  1 32  1  0  0  0
  2 23  1  0  0  0
  2 27  1  0  0  0
  3  6  1  0  0  0
  3  8  1  0  0  0
  3 15  1  6  0  0
  3 33  1  0  0  0
  4  7  1  0  0  0
  4 10  1  0  0  0
  4 16  1  6  0  0
  4 34  1  0  0  0
  5  9  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  5 35  1  0  0  0
  6 11  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 11  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 12  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 12  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 13  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 23  1  0  0  0
 14 52  1  0  0  0
 14 53  1  0  0  0
 15 54  1  0  0  0
 15 55  1  0  0  0
 15 56  1  0  0  0
 16 57  1  0  0  0
 16 58  1  0  0  0
 16 59  1  0  0  0
 17 61  1  0  0  0
 17 62  1  0  0  0
 17 63  1  0  0  0
 18 60  1  0  0  0
 18 64  1  0  0  0
 18 65  1  0  0  0
 23 19  1  6  0  0
 19 66  1  0  0  0
 19 67  1  0  0  0
 19 68  1  0  0  0
 20 28  1  0  0  0
 20 69  1  0  0  0
 20 70  1  0  0  0
 20 71  1  0  0  0
 21 29  1  0  0  0
 21 72  1  0  0  0
 21 73  1  0  0  0
 21 74  1  0  0  0
 22 30  1  0  0  0
 22 75  1  0  0  0
 22 76  1  0  0  0
 22 77  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 78  1  0  0  0
 24 79  1  0  0  0
 25 31  1  0  0  0
 25 80  1  0  0  0
 25 81  1  0  0  0
 26 28  1  0  0  0
 26 30  2  0  0  0
 27 29  1  0  0  0
 27 31  2  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
M  END
>  <ID>
747

>  <ID_CPDBAS_original>
1355

>  <Chemical name>
dl-alpha-Tocopherol

>  <CAS_RN>
10191-41-0

>  <TD50_Rat>
NP

$$$$
86472
 OpenBabel09110715422D

 86 87  0  0  0  0  0  0  0  0999 V2000
    3.7321   -0.7543    0.0000 O   0  0  0  0  0
    7.2241   -2.7889    0.0000 O   0  0  0  0  0
    2.8660   -2.2543    0.0000 O   0  0  0  0  0
   14.1434    1.1659    0.0000 C   0  0  0  0  0
   11.1368   -0.5546    0.0000 C   0  0  0  0  0
   17.1501    2.8863    0.0000 C   0  0  0  0  0
   13.6401    0.3018    0.0000 C   0  0  0  0  0
   12.1368   -0.5585    0.0000 C   0  0  0  0  0
   15.1434    1.1620    0.0000 C   0  0  0  0  0
   16.6468    2.0222    0.0000 C   0  0  0  0  0
   10.6335   -1.4187    0.0000 C   0  0  0  0  0
   12.6401    0.3056    0.0000 C   0  0  0  0  0
   15.6468    2.0261    0.0000 C   0  0  0  0  0
    9.6335   -1.4149    0.0000 C   0  0  0  0  0
    9.1301   -2.2789    0.0000 C   0  0  0  0  0
   13.6468    2.0338    0.0000 C   0  0  0  0  0
   10.6401    0.3133    0.0000 C   0  0  0  0  0
   16.6534    3.7543    0.0000 C   0  0  0  0  0
   18.1501    2.8825    0.0000 C   0  0  0  0  0
    8.6268   -3.1430    0.0000 C   0  0  0  0  0
    2.0000   -0.7543    0.0000 C   0  0  0  0  0
    3.7321   -2.7543    0.0000 C   0  0  0  0  0
    5.4641   -3.7543    0.0000 C   0  0  0  0  0
    5.4641    0.2457    0.0000 C   0  0  0  0  0
    8.1301   -2.2751    0.0000 C   0  0  0  0  0
    8.1301   -1.2335    0.0000 C   0  0  0  0  0
    7.2241   -0.7196    0.0000 C   0  0  0  0  0
    2.8660   -1.2543    0.0000 C   0  0  0  0  0
    4.5981   -1.2543    0.0000 C   0  0  0  0  0
    6.3301   -2.2543    0.0000 C   0  0  0  0  0
    4.5981   -2.2543    0.0000 C   0  0  0  0  0
    5.4641   -2.7543    0.0000 C   0  0  0  0  0
    5.4641   -0.7543    0.0000 C   0  0  0  0  0
    6.3301   -1.2543    0.0000 C   0  0  0  0  0
   14.4555    1.7016    0.0000 H   0  0  0  0  0
   10.5168   -0.5522    0.0000 H   0  0  0  0  0
   16.5301    2.8887    0.0000 H   0  0  0  0  0
   14.2219    0.0875    0.0000 H   0  0  0  0  0
   13.5301   -0.3084    0.0000 H   0  0  0  0  0
   12.0268   -1.1686    0.0000 H   0  0  0  0  0
   12.7186   -0.7728    0.0000 H   0  0  0  0  0
   15.7252    0.9477    0.0000 H   0  0  0  0  0
   15.0334    0.5518    0.0000 H   0  0  0  0  0
   17.2285    1.8079    0.0000 H   0  0  0  0  0
   16.5367    1.4121    0.0000 H   0  0  0  0  0
   10.5234   -2.0289    0.0000 H   0  0  0  0  0
   11.2152   -1.6330    0.0000 H   0  0  0  0  0
   12.7501    0.9158    0.0000 H   0  0  0  0  0
   12.0583    0.5199    0.0000 H   0  0  0  0  0
   15.0650    2.2404    0.0000 H   0  0  0  0  0
   15.7568    2.6363    0.0000 H   0  0  0  0  0
    9.0517   -1.2006    0.0000 H   0  0  0  0  0
    9.7435   -0.8047    0.0000 H   0  0  0  0  0
    9.7119   -2.4932    0.0000 H   0  0  0  0  0
    9.0201   -2.8891    0.0000 H   0  0  0  0  0
   13.1087    1.7259    0.0000 H   0  0  0  0  0
   13.3389    2.5719    0.0000 H   0  0  0  0  0
   14.1849    2.3417    0.0000 H   0  0  0  0  0
   11.1783    0.6213    0.0000 H   0  0  0  0  0
   10.1020    0.0054    0.0000 H   0  0  0  0  0
   10.3322    0.8515    0.0000 H   0  0  0  0  0
   16.1153    3.4463    0.0000 H   0  0  0  0  0
   16.3455    4.2924    0.0000 H   0  0  0  0  0
   17.1916    4.0622    0.0000 H   0  0  0  0  0
   18.1525    3.5025    0.0000 H   0  0  0  0  0
   18.7701    2.8801    0.0000 H   0  0  0  0  0
   18.1477    2.2625    0.0000 H   0  0  0  0  0
    8.0887   -3.4510    0.0000 H   0  0  0  0  0
    8.9347   -3.6812    0.0000 H   0  0  0  0  0
    9.1649   -2.8351    0.0000 H   0  0  0  0  0
    1.6900   -1.2912    0.0000 H   0  0  0  0  0
    1.4631   -0.4443    0.0000 H   0  0  0  0  0
    2.3100   -0.2173    0.0000 H   0  0  0  0  0
    4.0421   -3.2912    0.0000 H   0  0  0  0  0
    3.1951   -3.0643    0.0000 H   0  0  0  0  0
    3.4221   -2.2173    0.0000 H   0  0  0  0  0
    5.4641   -4.3743    0.0000 H   0  0  0  0  0
    4.8441   -3.7543    0.0000 H   0  0  0  0  0
    6.0841   -3.7543    0.0000 H   0  0  0  0  0
    4.8441    0.2457    0.0000 H   0  0  0  0  0
    5.4641    0.8657    0.0000 H   0  0  0  0  0
    6.0841    0.2457    0.0000 H   0  0  0  0  0
    8.3392   -0.6498    0.0000 H   0  0  0  0  0
    8.7410   -1.3396    0.0000 H   0  0  0  0  0
    6.8195   -0.2498    0.0000 H   0  0  0  0  0
    7.6177   -0.2406    0.0000 H   0  0  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 25  1  0  0  0
  2 30  1  0  0  0
  3 28  2  0  0  0
  4  7  1  0  0  0
  4  9  1  0  0  0
  4 16  1  6  0  0
  4 35  1  0  0  0
  5  8  1  0  0  0
  5 11  1  0  0  0
  5 17  1  6  0  0
  5 36  1  0  0  0
  6 10  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  6 37  1  0  0  0
  7 12  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 12  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 13  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 13  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 14  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 14 53  1  0  0  0
 15 25  1  0  0  0
 15 54  1  0  0  0
 15 55  1  0  0  0
 16 56  1  0  0  0
 16 57  1  0  0  0
 16 58  1  0  0  0
 17 59  1  0  0  0
 17 60  1  0  0  0
 17 61  1  0  0  0
 18 62  1  0  0  0
 18 63  1  0  0  0
 18 64  1  0  0  0
 19 65  1  0  0  0
 19 66  1  0  0  0
 19 67  1  0  0  0
 25 20  1  6  0  0
 20 68  1  0  0  0
 20 69  1  0  0  0
 20 70  1  0  0  0
 21 28  1  0  0  0
 21 71  1  0  0  0
 21 72  1  0  0  0
 21 73  1  0  0  0
 22 31  1  0  0  0
 22 74  1  0  0  0
 22 75  1  0  0  0
 22 76  1  0  0  0
 23 32  1  0  0  0
 23 77  1  0  0  0
 23 78  1  0  0  0
 23 79  1  0  0  0
 24 33  1  0  0  0
 24 80  1  0  0  0
 24 81  1  0  0  0
 24 82  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 83  1  0  0  0
 26 84  1  0  0  0
 27 34  1  0  0  0
 27 85  1  0  0  0
 27 86  1  0  0  0
 29 31  1  0  0  0
 29 33  2  0  0  0
 30 32  1  0  0  0
 30 34  2  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
M  END
>  <ID>
748

>  <ID_CPDBAS_original>
1356

>  <Chemical name>
dl-alpha-Tocopheryl acetate

>  <CAS_RN>
7695-91-2

>  <TD50_Rat>
NP

$$$$
5503
 OpenBabel09110715422D

 42 43  0  0  0  0  0  0  0  0999 V2000
    5.4641   -1.5953    0.0000 S   0  0  0  0  0
    4.9641   -0.7293    0.0000 O   0  0  0  0  0
    5.9641   -2.4613    0.0000 O   0  0  0  0  0
    5.4641    0.4047    0.0000 O   0  0  0  0  0
    6.3301   -1.0953    0.0000 N   0  0  0  0  0
    7.1962    0.4047    0.0000 N   0  0  0  0  0
    7.1962    1.4047    0.0000 N   0  0  0  0  0
    2.0000   -3.5953    0.0000 C   0  0  0  0  0
    6.2952    1.8386    0.0000 C   0  0  0  0  0
    8.0971    1.8386    0.0000 C   0  0  0  0  0
    6.0727    2.8135    0.0000 C   0  0  0  0  0
    8.3196    2.8135    0.0000 C   0  0  0  0  0
    6.6962    3.5953    0.0000 C   0  0  0  0  0
    7.6962    3.5953    0.0000 C   0  0  0  0  0
    6.3301   -0.0953    0.0000 C   0  0  0  0  0
    4.5981   -2.0953    0.0000 C   0  0  0  0  0
    2.8660   -3.0953    0.0000 C   0  0  0  0  0
    3.7321   -1.5953    0.0000 C   0  0  0  0  0
    4.5981   -3.0953    0.0000 C   0  0  0  0  0
    2.8660   -2.0953    0.0000 C   0  0  0  0  0
    3.7321   -3.5953    0.0000 C   0  0  0  0  0
    6.8671   -1.4053    0.0000 H   0  0  0  0  0
    7.7331    0.0947    0.0000 H   0  0  0  0  0
    1.6900   -3.0584    0.0000 H   0  0  0  0  0
    1.4631   -3.9053    0.0000 H   0  0  0  0  0
    2.3100   -4.1323    0.0000 H   0  0  0  0  0
    8.7171    1.8386    0.0000 H   0  0  0  0  0
    8.2351    1.2341    0.0000 H   0  0  0  0  0
    6.1572    1.2341    0.0000 H   0  0  0  0  0
    5.6752    1.8386    0.0000 H   0  0  0  0  0
    8.7062    3.2982    0.0000 H   0  0  0  0  0
    8.8782    2.5445    0.0000 H   0  0  0  0  0
    5.5141    2.5445    0.0000 H   0  0  0  0  0
    5.6861    3.2982    0.0000 H   0  0  0  0  0
    7.5582    4.1998    0.0000 H   0  0  0  0  0
    8.2548    3.8643    0.0000 H   0  0  0  0  0
    6.1376    3.8643    0.0000 H   0  0  0  0  0
    6.8341    4.1998    0.0000 H   0  0  0  0  0
    3.7321   -0.9753    0.0000 H   0  0  0  0  0
    5.1350   -3.4053    0.0000 H   0  0  0  0  0
    2.3291   -1.7853    0.0000 H   0  0  0  0  0
    3.7321   -4.2153    0.0000 H   0  0  0  0  0
  1  2  2  0  0  0
  1  3  2  0  0  0
  1  5  1  0  0  0
  1 16  1  0  0  0
  4 15  2  0  0  0
  5 15  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  6 23  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  8 17  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 11  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 12  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 13  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 14  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 16 18  2  0  0  0
 16 19  1  0  0  0
 17 20  2  0  0  0
 17 21  1  0  0  0
 18 20  1  0  0  0
 18 39  1  0  0  0
 19 21  2  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
M  END
>  <ID>
749

>  <ID_CPDBAS_original>
1358

>  <Chemical name>
Tolazamide

>  <CAS_RN>
1156-19-0

>  <TD50_Rat>
NP

$$$$
5505
 OpenBabel09110715422D

 36 36  0  0  0  0  0  0  0  0999 V2000
    3.0000   -0.7500    0.0000 S   0  0  0  0  0
    2.0000   -0.7500    0.0000 O   0  0  0  0  0
    4.0000   -0.7500    0.0000 O   0  0  0  0  0
    4.7321    0.2500    0.0000 O   0  0  0  0  0
    3.0000    0.2500    0.0000 N   0  0  0  0  0
    3.8660    1.7500    0.0000 N   0  0  0  0  0
    4.7321    2.2500    0.0000 C   0  0  0  0  0
    4.7321    3.2500    0.0000 C   0  0  0  0  0
    5.5981    3.7500    0.0000 C   0  0  0  0  0
    5.5981    4.7500    0.0000 C   0  0  0  0  0
    3.0000   -4.7500    0.0000 C   0  0  0  0  0
    3.8660    0.7500    0.0000 C   0  0  0  0  0
    3.0000   -1.7500    0.0000 C   0  0  0  0  0
    3.0000   -3.7500    0.0000 C   0  0  0  0  0
    2.1340   -2.2500    0.0000 C   0  0  0  0  0
    3.8660   -2.2500    0.0000 C   0  0  0  0  0
    2.1340   -3.2500    0.0000 C   0  0  0  0  0
    3.8660   -3.2500    0.0000 C   0  0  0  0  0
    2.4631    0.5600    0.0000 H   0  0  0  0  0
    3.3291    2.0600    0.0000 H   0  0  0  0  0
    5.3426    2.3577    0.0000 H   0  0  0  0  0
    4.9441    1.6674    0.0000 H   0  0  0  0  0
    4.1215    3.1423    0.0000 H   0  0  0  0  0
    4.5200    3.8326    0.0000 H   0  0  0  0  0
    6.2087    3.8577    0.0000 H   0  0  0  0  0
    5.8101    3.1674    0.0000 H   0  0  0  0  0
    6.2181    4.7500    0.0000 H   0  0  0  0  0
    4.9781    4.7500    0.0000 H   0  0  0  0  0
    5.5981    5.3700    0.0000 H   0  0  0  0  0
    3.6200   -4.7500    0.0000 H   0  0  0  0  0
    3.0000   -5.3700    0.0000 H   0  0  0  0  0
    2.3800   -4.7500    0.0000 H   0  0  0  0  0
    1.5970   -1.9400    0.0000 H   0  0  0  0  0
    4.4030   -1.9400    0.0000 H   0  0  0  0  0
    1.5970   -3.5600    0.0000 H   0  0  0  0  0
    4.4030   -3.5600    0.0000 H   0  0  0  0  0
  1  2  2  0  0  0
  1  3  2  0  0  0
  1  5  1  0  0  0
  1 13  1  0  0  0
  4 12  2  0  0  0
  5 12  1  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 14  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 13 15  2  0  0  0
 13 16  1  0  0  0
 14 17  2  0  0  0
 14 18  1  0  0  0
 15 17  1  0  0  0
 15 33  1  0  0  0
 16 18  2  0  0  0
 16 34  1  0  0  0
 17 35  1  0  0  0
 18 36  1  0  0  0
M  END
>  <ID>
750

>  <ID_CPDBAS_original>
1359

>  <Chemical name>
Tolbutamide

>  <CAS_RN>
64-77-7

>  <TD50_Rat>
NP

$$$$
6924
 OpenBabel09110715422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.8450    0.0000 S   0  0  0  0  0
    2.7321    0.8450    0.0000 O   0  0  0  0  0
    4.7321    0.8450    0.0000 O   0  0  0  0  0
    3.7321    1.8450    0.0000 N   0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0
    3.7321   -0.1550    0.0000 C   0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0
    3.7321   -2.1550    0.0000 C   0  0  0  0  0
    4.2690    2.1550    0.0000 H   0  0  0  0  0
    3.1951    2.1550    0.0000 H   0  0  0  0  0
    2.3100    0.3819    0.0000 H   0  0  0  0  0
    1.4631    0.1550    0.0000 H   0  0  0  0  0
    1.6900   -0.6919    0.0000 H   0  0  0  0  0
    5.1350   -0.3450    0.0000 H   0  0  0  0  0
    2.3291   -1.9650    0.0000 H   0  0  0  0  0
    5.1350   -1.9650    0.0000 H   0  0  0  0  0
    3.7321   -2.7750    0.0000 H   0  0  0  0  0
  1  2  2  0  0  0
  1  3  2  0  0  0
  1  4  1  0  0  0
  1  6  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  7  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  7  9  2  0  0  0
  8 10  1  0  0  0
  8 17  1  0  0  0
  9 11  1  0  0  0
  9 18  1  0  0  0
 10 11  2  0  0  0
 10 19  1  0  0  0
 11 20  1  0  0  0
M  END
>  <ID>
751

>  <ID_CPDBAS_original>
1362

>  <Chemical name>
o-Toluenesulfonamide

>  <CAS_RN>
88-19-7

>  <TD50_Rat>
3960

$$$$
12148
 OpenBabel09110715422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.0950    0.0000 O   0  0  0  0  0
    2.8660    1.0950    0.0000 N   0  0  0  0  0
    3.7321    2.5950    0.0000 N   0  0  0  0  0
    2.8660   -2.9050    0.0000 C   0  0  0  0  0
    3.7321    1.5950    0.0000 C   0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0
    3.7321   -0.4050    0.0000 C   0  0  0  0  0
    2.0000   -0.4050    0.0000 C   0  0  0  0  0
    2.0000   -1.4050    0.0000 C   0  0  0  0  0
    3.7321   -1.4050    0.0000 C   0  0  0  0  0
    2.3291    1.4050    0.0000 H   0  0  0  0  0
    4.2690    2.9050    0.0000 H   0  0  0  0  0
    3.1951    2.9050    0.0000 H   0  0  0  0  0
    2.8660   -3.5250    0.0000 H   0  0  0  0  0
    3.4860   -2.9050    0.0000 H   0  0  0  0  0
    2.2460   -2.9050    0.0000 H   0  0  0  0  0
    4.2690   -0.0950    0.0000 H   0  0  0  0  0
    1.4631   -0.0950    0.0000 H   0  0  0  0  0
    4.2690   -1.7150    0.0000 H   0  0  0  0  0
    1.4631   -1.7150    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  2 12  1  0  0  0
  3  5  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  7  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  6  8  1  0  0  0
  6  9  2  0  0  0
  7 10  2  0  0  0
  7 11  1  0  0  0
  8 11  2  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
 10 21  1  0  0  0
 11 20  1  0  0  0
M  END
>  <ID>
752

>  <ID_CPDBAS_original>
1366

>  <Chemical name>
p-Tolylurea

>  <CAS_RN>
622-51-5

>  <TD50_Rat>
NP

$$$$
6235
 OpenBabel09110715422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.4641    0.5000    0.0000 O   0  0  0  0  0
    3.0000   -1.5000    0.0000 O   0  0  0  0  0
    4.7321    1.5000    0.0000 N   0  0  0  0  0
    3.0000    0.5000    0.0000 N   0  0  0  0  0
    6.4641   -1.5000    0.0000 N   0  0  0  0  0
    5.2321    2.3660    0.0000 C   0  0  0  0  0
    4.2321    2.3660    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    2.5000    1.3660    0.0000 C   0  0  0  0  0
    7.4641   -1.5000    0.0000 C   0  0  0  0  0
    6.9641   -2.3660    0.0000 C   0  0  0  0  0
    5.5981    0.0000    0.0000 C   0  0  0  0  0
    3.8660   -1.0000    0.0000 C   0  0  0  0  0
    4.7321    0.5000    0.0000 C   0  0  0  0  0
    3.8660    0.0000    0.0000 C   0  0  0  0  0
    5.5981   -1.0000    0.0000 C   0  0  0  0  0
    4.7321   -1.5000    0.0000 C   0  0  0  0  0
    5.8147    2.1540    0.0000 H   0  0  0  0  0
    5.3397    2.9766    0.0000 H   0  0  0  0  0
    4.1244    2.9766    0.0000 H   0  0  0  0  0
    3.6494    2.1540    0.0000 H   0  0  0  0  0
    1.8923   -0.1106    0.0000 H   0  0  0  0  0
    1.4174    0.7121    0.0000 H   0  0  0  0  0
    2.0251    1.7646    0.0000 H   0  0  0  0  0
    2.9749    1.7646    0.0000 H   0  0  0  0  0
    7.5718   -0.8894    0.0000 H   0  0  0  0  0
    8.0467   -1.7121    0.0000 H   0  0  0  0  0
    7.4390   -2.7646    0.0000 H   0  0  0  0  0
    6.4892   -2.7646    0.0000 H   0  0  0  0  0
    4.7321   -2.1200    0.0000 H   0  0  0  0  0
  1 12  2  0  0  0
  2 13  2  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3 14  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  4 15  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 14  1  0  0  0
 12 16  1  0  0  0
 13 15  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 17 30  1  0  0  0
M  END
>  <ID>
753

>  <ID_CPDBAS_original>
1370

>  <Chemical name>
Trenimon

>  <CAS_RN>
68-76-8

>  <TD50_Rat>
0.00504

$$$$
6436
 OpenBabel09110715422D

 62 66  0  0  0  0  0  0  0  0999 V2000
    5.9499    1.6551    0.0000 F   0  0  0  0  0
   10.6092   -0.1850    0.0000 O   0  0  0  0  0
    6.4739    2.2155    0.0000 O   0  0  0  0  0
    9.0594   -1.0583    0.0000 O   0  0  0  0  0
    8.4074   -2.5194    0.0000 O   0  0  0  0  0
    8.7828    0.6301    0.0000 O   0  0  0  0  0
    2.0000    2.8598    0.0000 O   0  0  0  0  0
    9.7997   -0.7721    0.0000 C   0  0  0  0  0
   10.2415   -1.8182    0.0000 C   0  0  0  0  0
    9.7624   -2.8917    0.0000 C   0  0  0  0  0
    8.2060    0.2155    0.0000 C   0  0  0  0  0
    5.3626    2.0112    0.0000 C   0  0  0  0  0
    9.2632   -2.0253    0.0000 C   0  0  0  0  0
    5.6079    0.7155    0.0000 C   0  0  0  0  0
    7.3399   -0.2845    0.0000 C   0  0  0  0  0
    8.0770   -0.9516    0.0000 C   0  0  0  0  0
    4.7139    1.2501    0.0000 C   0  0  0  0  0
    6.4739    1.2155    0.0000 C   0  0  0  0  0
    7.6718   -1.8594    0.0000 C   0  0  0  0  0
    6.4739   -0.7845    0.0000 C   0  0  0  0  0
    5.6079   -0.2845    0.0000 C   0  0  0  0  0
    7.3399    0.7155    0.0000 C   0  0  0  0  0
    6.6831   -1.7564    0.0000 C   0  0  0  0  0
    4.7139   -0.8192    0.0000 C   0  0  0  0  0
    3.8079   -0.3054    0.0000 C   0  0  0  0  0
    8.8865   -0.3645    0.0000 C   0  0  0  0  0
    2.8641    2.3565    0.0000 C   0  0  0  0  0
    3.8079    0.7363    0.0000 C   0  0  0  0  0
    4.7390    2.3348    0.0000 C   0  0  0  0  0
    2.8641    1.2715    0.0000 C   0  0  0  0  0
    3.8079    2.8917    0.0000 C   0  0  0  0  0
   11.1754   -0.4377    0.0000 H   0  0  0  0  0
    7.0108    2.5255    0.0000 H   0  0  0  0  0
   10.2453   -1.2031    0.0000 H   0  0  0  0  0
    9.4525   -1.2858    0.0000 H   0  0  0  0  0
   10.8480   -1.6898    0.0000 H   0  0  0  0  0
   10.3699   -2.4248    0.0000 H   0  0  0  0  0
   10.2996   -2.5822    0.0000 H   0  0  0  0  0
   10.0719   -3.4289    0.0000 H   0  0  0  0  0
    9.2252   -3.2013    0.0000 H   0  0  0  0  0
   10.1131   -1.2117    0.0000 H   0  0  0  0  0
    7.8960    0.7524    0.0000 H   0  0  0  0  0
    8.7429    0.5255    0.0000 H   0  0  0  0  0
    8.5160   -0.3215    0.0000 H   0  0  0  0  0
    5.8345    1.6090    0.0000 H   0  0  0  0  0
    5.7648    2.4830    0.0000 H   0  0  0  0  0
    4.8908    2.4134    0.0000 H   0  0  0  0  0
    7.0108    1.5255    0.0000 H   0  0  0  0  0
    7.3474   -2.5907    0.0000 H   0  0  0  0  0
    5.8273   -1.2556    0.0000 H   0  0  0  0  0
    5.6141   -1.0845    0.0000 H   0  0  0  0  0
    7.5520    1.2981    0.0000 H   0  0  0  0  0
    7.9505    0.6078    0.0000 H   0  0  0  0  0
    6.6840   -2.3764    0.0000 H   0  0  0  0  0
    6.0666   -1.8224    0.0000 H   0  0  0  0  0
    4.3203   -1.2982    0.0000 H   0  0  0  0  0
    5.1185   -1.2890    0.0000 H   0  0  0  0  0
    3.1970   -0.1993    0.0000 H   0  0  0  0  0
    3.5988   -0.8891    0.0000 H   0  0  0  0  0
    5.2818    2.6344    0.0000 H   0  0  0  0  0
    2.3284    0.9594    0.0000 H   0  0  0  0  0
    3.8150    3.5117    0.0000 H   0  0  0  0  0
 14  1  1  6  0  0
  2  8  1  0  0  0
  2 32  1  0  0  0
 18  3  1  1  0  0
  3 33  1  0  0  0
  4 13  1  0  0  0
  4 16  1  0  0  0
  5 13  1  0  0  0
  5 19  1  0  0  0
  6 26  2  0  0  0
  7 27  2  0  0  0
  8 26  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 13  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
  9 41  1  0  0  0
 10 13  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 15 11  1  1  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 17 12  1  1  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 14 17  1  0  0  0
 14 18  1  0  0  0
 14 21  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 22  1  0  0  0
 16 19  1  0  0  0
 16 26  1  1  0  0
 17 28  1  0  0  0
 17 29  1  0  0  0
 18 22  1  0  0  0
 18 48  1  0  0  0
 19 23  1  0  0  0
 19 49  1  1  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 20 50  1  6  0  0
 21 24  1  0  0  0
 21 51  1  1  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 28  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 27 30  1  0  0  0
 27 31  1  0  0  0
 28 30  2  0  0  0
 29 31  2  0  0  0
 29 60  1  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
M  END
>  <ID>
754

>  <ID_CPDBAS_original>
1371

>  <Chemical name>
Triamcinolone acetonide

>  <CAS_RN>
76-25-5

>  <TD50_Rat>
0.053

$$$$
5546
 OpenBabel09110715422D

 30 32  0  0  0  0  0  0  0  0999 V2000
    8.9942    1.4521    0.0000 N   0  0  0  0  0
    3.7321    1.4279    0.0000 N   0  0  0  0  0
    7.2125   -1.6067    0.0000 N   0  0  0  0  0
    8.1301   -0.0929    0.0000 N   0  0  0  0  0
    7.2241    1.4626    0.0000 N   0  0  0  0  0
    5.4641    1.4279    0.0000 N   0  0  0  0  0
    5.4641   -0.5721    0.0000 N   0  0  0  0  0
    8.1301    0.9487    0.0000 C   0  0  0  0  0
    4.5981    0.9279    0.0000 C   0  0  0  0  0
    7.2241   -0.6067    0.0000 C   0  0  0  0  0
    6.3301    0.9279    0.0000 C   0  0  0  0  0
    4.5981   -0.0721    0.0000 C   0  0  0  0  0
    6.3301   -0.0721    0.0000 C   0  0  0  0  0
    3.7321   -0.5721    0.0000 C   0  0  0  0  0
    2.8660   -0.0721    0.0000 C   0  0  0  0  0
    3.7321   -1.5721    0.0000 C   0  0  0  0  0
    2.0000   -0.5721    0.0000 C   0  0  0  0  0
    2.8660   -2.0721    0.0000 C   0  0  0  0  0
    2.0000   -1.5721    0.0000 C   0  0  0  0  0
    9.5324    1.1441    0.0000 H   0  0  0  0  0
    8.9918    2.0721    0.0000 H   0  0  0  0  0
    3.7321    2.0479    0.0000 H   0  0  0  0  0
    3.1951    1.1179    0.0000 H   0  0  0  0  0
    7.7458   -1.9229    0.0000 H   0  0  0  0  0
    6.6720   -1.9104    0.0000 H   0  0  0  0  0
    4.2690   -1.8821    0.0000 H   0  0  0  0  0
    2.8660    0.5479    0.0000 H   0  0  0  0  0
    2.8660   -2.6921    0.0000 H   0  0  0  0  0
    1.4631   -0.2621    0.0000 H   0  0  0  0  0
    1.4631   -1.8821    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  9  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3 10  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  8  2  0  0  0
  4 10  1  0  0  0
  5  8  1  0  0  0
  5 11  2  0  0  0
  6  9  2  0  0  0
  6 11  1  0  0  0
  7 12  2  0  0  0
  7 13  1  0  0  0
  9 12  1  0  0  0
 10 13  2  0  0  0
 11 13  1  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 15 17  2  0  0  0
 15 27  1  0  0  0
 16 18  1  0  0  0
 16 26  1  0  0  0
 17 19  1  0  0  0
 17 29  1  0  0  0
 18 19  2  0  0  0
 18 28  1  0  0  0
 19 30  1  0  0  0
M  END
>  <ID>
755

>  <ID_CPDBAS_original>
1373

>  <Chemical name>
Triamterene

>  <CAS_RN>
396-01-0

>  <TD50_Rat>
NP

$$$$
5558
 OpenBabel09110715422D

  5  4  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.7500    0.0000 Br  0  0  0  0  0
    2.0000    0.7500    0.0000 Br  0  0  0  0  0
    2.8660   -0.7500    0.0000 Br  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  4  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
M  END
>  <ID>
756

>  <ID_CPDBAS_original>
1374

>  <Chemical name>
Tribromomethane

>  <CAS_RN>
75-25-2

>  <TD50_Rat>
648

$$$$
10850
 OpenBabel09110715422D

 83 82  0  0  0  0  0  0  0  0999 V2000
   11.5263    3.5000    0.0000 O   0  0  0  0  0
    9.7942    1.5000    0.0000 O   0  0  0  0  0
    8.9282    3.0000    0.0000 O   0  0  0  0  0
   12.3923    2.0000    0.0000 O   0  0  0  0  0
   10.6603    0.0000    0.0000 O   0  0  0  0  0
    8.0622    4.5000    0.0000 O   0  0  0  0  0
   10.6603    3.0000    0.0000 C   0  0  0  0  0
    9.7942    3.5000    0.0000 C   0  0  0  0  0
   10.6603    2.0000    0.0000 C   0  0  0  0  0
   15.8564    3.0000    0.0000 C   0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0
   14.9904    3.5000    0.0000 C   0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0
   16.7224    3.5000    0.0000 C   0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0
    3.7321    3.0000    0.0000 C   0  0  0  0  0
   14.1244    3.0000    0.0000 C   0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0
   17.5885    3.0000    0.0000 C   0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0
   13.2583    3.5000    0.0000 C   0  0  0  0  0
    8.9282    0.0000    0.0000 C   0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0
   18.4545    3.5000    0.0000 C   0  0  0  0  0
    6.3301   -4.5000    0.0000 C   0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0
   12.3923    3.0000    0.0000 C   0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0
   11.1972    2.6900    0.0000 H   0  0  0  0  0
   11.2708    2.1077    0.0000 H   0  0  0  0  0
   10.8723    1.4174    0.0000 H   0  0  0  0  0
    9.3957    3.9749    0.0000 H   0  0  0  0  0
   10.1928    3.9749    0.0000 H   0  0  0  0  0
   16.2549    2.5251    0.0000 H   0  0  0  0  0
   15.4579    2.5251    0.0000 H   0  0  0  0  0
    8.6728   -2.3923    0.0000 H   0  0  0  0  0
    8.2742   -3.0826    0.0000 H   0  0  0  0  0
    4.1995    3.9749    0.0000 H   0  0  0  0  0
    4.9966    3.9749    0.0000 H   0  0  0  0  0
   14.5919    3.9749    0.0000 H   0  0  0  0  0
   15.3889    3.9749    0.0000 H   0  0  0  0  0
    5.0656    2.5251    0.0000 H   0  0  0  0  0
    5.8626    2.5251    0.0000 H   0  0  0  0  0
    7.4516   -1.6077    0.0000 H   0  0  0  0  0
    7.8501   -0.9174    0.0000 H   0  0  0  0  0
   16.3239    3.9749    0.0000 H   0  0  0  0  0
   17.1210    3.9749    0.0000 H   0  0  0  0  0
    6.5856   -3.1077    0.0000 H   0  0  0  0  0
    6.9841   -2.4174    0.0000 H   0  0  0  0  0
    4.1306    2.5251    0.0000 H   0  0  0  0  0
    3.3335    2.5251    0.0000 H   0  0  0  0  0
   14.5229    2.5251    0.0000 H   0  0  0  0  0
   13.7258    2.5251    0.0000 H   0  0  0  0  0
    9.1403   -1.5826    0.0000 H   0  0  0  0  0
    9.5388   -0.8923    0.0000 H   0  0  0  0  0
    5.9316    3.9749    0.0000 H   0  0  0  0  0
    6.7287    3.9749    0.0000 H   0  0  0  0  0
   17.1899    2.5251    0.0000 H   0  0  0  0  0
   17.9870    2.5251    0.0000 H   0  0  0  0  0
    3.2646    3.9749    0.0000 H   0  0  0  0  0
    7.4082   -4.5826    0.0000 H   0  0  0  0  0
    7.8067   -3.8923    0.0000 H   0  0  0  0  0
    2.4675    3.9749    0.0000 H   0  0  0  0  0
   13.6569    3.9749    0.0000 H   0  0  0  0  0
   12.8598    3.9749    0.0000 H   0  0  0  0  0
    6.7976    2.5251    0.0000 H   0  0  0  0  0
    7.5947    2.5251    0.0000 H   0  0  0  0  0
    8.7162    0.5826    0.0000 H   0  0  0  0  0
    8.3176   -0.1077    0.0000 H   0  0  0  0  0
   18.7645    2.9631    0.0000 H   0  0  0  0  0
   18.9914    3.8100    0.0000 H   0  0  0  0  0
   18.1445    4.0369    0.0000 H   0  0  0  0  0
    6.6401   -5.0369    0.0000 H   0  0  0  0  0
    5.7932   -4.8100    0.0000 H   0  0  0  0  0
    1.4631    2.6900    0.0000 H   0  0  0  0  0
    1.6900    3.5369    0.0000 H   0  0  0  0  0
    6.0201   -3.9631    0.0000 H   0  0  0  0  0
    2.3100    2.4631    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 31  1  0  0  0
  2  9  1  0  0  0
  2 32  1  0  0  0
  3  8  1  0  0  0
  3 33  1  0  0  0
  4 31  2  0  0  0
  5 32  2  0  0  0
  6 33  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 34  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 13  1  0  0  0
 10 16  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 14  1  0  0  0
 11 17  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 15  1  0  0  0
 12 18  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 19  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 20  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 21  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 22  1  0  0  0
 16 51  1  0  0  0
 16 52  1  0  0  0
 17 23  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 24  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 25  1  0  0  0
 19 57  1  0  0  0
 19 58  1  0  0  0
 20 26  1  0  0  0
 20 59  1  0  0  0
 20 60  1  0  0  0
 21 27  1  0  0  0
 21 61  1  0  0  0
 21 62  1  0  0  0
 22 28  1  0  0  0
 22 63  1  0  0  0
 22 64  1  0  0  0
 23 29  1  0  0  0
 23 66  1  0  0  0
 23 67  1  0  0  0
 24 30  1  0  0  0
 24 65  1  0  0  0
 24 68  1  0  0  0
 25 31  1  0  0  0
 25 69  1  0  0  0
 25 70  1  0  0  0
 26 32  1  0  0  0
 26 73  1  0  0  0
 26 74  1  0  0  0
 27 33  1  0  0  0
 27 71  1  0  0  0
 27 72  1  0  0  0
 28 75  1  0  0  0
 28 76  1  0  0  0
 28 77  1  0  0  0
 29 78  1  0  0  0
 29 79  1  0  0  0
 29 82  1  0  0  0
 30 80  1  0  0  0
 30 81  1  0  0  0
 30 83  1  0  0  0
M  END
>  <ID>
757

>  <ID_CPDBAS_original>
1375

>  <Chemical name>
Tricaprylin

>  <CAS_RN>
538-23-8

>  <TD50_Rat>
5490

$$$$
6428
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.2321    1.1160    0.0000 Cl  0  0  0  0  0
    4.2321   -0.6160    0.0000 Cl  0  0  0  0  0
    3.3660   -1.1160    0.0000 Cl  0  0  0  0  0
    4.5981    0.7500    0.0000 F   0  0  0  0  0
    2.0000   -0.7500    0.0000 F   0  0  0  0  0
    2.3660    0.6160    0.0000 F   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
  1  7  1  0  0  0
  2  7  1  0  0  0
  3  8  1  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  6  8  1  0  0  0
  7  8  1  0  0  0
M  END
>  <ID>
758

>  <ID_CPDBAS_original>
1377

>  <Chemical name>
1,1,2-Trichloro-1,2,2-trifluoroethane, technical grade

>  <CAS_RN>
76-13-1

>  <TD50_Rat>
NP

$$$$
6421
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.8170    0.0000 Cl  0  0  0  0  0
    2.3660    0.5490    0.0000 Cl  0  0  0  0  0
    3.3660   -1.1830    0.0000 Cl  0  0  0  0  0
    4.5981   -0.3170    0.0000 O   0  0  0  0  0
    3.7321    1.1830    0.0000 O   0  0  0  0  0
    2.8660   -0.3170    0.0000 C   0  0  0  0  0
    3.7321    0.1830    0.0000 C   0  0  0  0  0
    5.1350   -0.0070    0.0000 H   0  0  0  0  0
  1  6  1  0  0  0
  2  6  1  0  0  0
  3  6  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  5  7  2  0  0  0
  6  7  1  0  0  0
M  END
>  <ID>
759

>  <ID_CPDBAS_original>
1378

>  <Chemical name>
Trichloroacetic acid

>  <CAS_RN>
76-03-9

>  <TD50_Rat>
NP

$$$$
12471
 OpenBabel09110715422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.8450    0.0000 Cl  0  0  0  0  0
    5.4641    0.8450    0.0000 Cl  0  0  0  0  0
    3.7321   -2.1550    0.0000 Cl  0  0  0  0  0
    3.7321    1.8450    0.0000 N   0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0
    3.7321   -1.1550    0.0000 C   0  0  0  0  0
    3.7321    0.8450    0.0000 C   0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0
    4.2690    2.1550    0.0000 H   0  0  0  0  0
    3.1951    2.1550    0.0000 H   0  0  0  0  0
    2.3291   -0.9650    0.0000 H   0  0  0  0  0
    5.1350   -0.9650    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  2  6  1  0  0  0
  3  7  1  0  0  0
  4  8  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  8  2  0  0  0
  5  9  1  0  0  0
  6  8  1  0  0  0
  6 10  2  0  0  0
  7  9  2  0  0  0
  7 10  1  0  0  0
  9 13  1  0  0  0
 10 14  1  0  0  0
M  END
>  <ID>
760

>  <ID_CPDBAS_original>
1379

>  <Chemical name>
2,4,6-Trichloroaniline

>  <CAS_RN>
634-93-5

>  <TD50_Rat>
NP

$$$$
6574
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.7500    0.0000 Cl  0  0  0  0  0
    2.8660   -0.7500    0.0000 Cl  0  0  0  0  0
    4.5981    0.2500    0.0000 Cl  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0
    4.1306    1.2249    0.0000 H   0  0  0  0  0
    3.3335    1.2249    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
M  END
>  <ID>
761

>  <ID_CPDBAS_original>
1380

>  <Chemical name>
1,1,2-Trichloroethane

>  <CAS_RN>
79-00-5

>  <TD50_Rat>
NP

$$$$
6278
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.5000    0.0000 Cl  0  0  0  0  0
    2.0000   -0.5000    0.0000 Cl  0  0  0  0  0
    2.3660    0.8660    0.0000 Cl  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0
    3.3660   -0.8660    0.0000 C   0  0  0  0  0
    2.8291   -1.1760    0.0000 H   0  0  0  0  0
    3.6760   -1.4030    0.0000 H   0  0  0  0  0
    3.9030   -0.5560    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  4  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
M  END
>  <ID>
762

>  <ID_CPDBAS_original>
1381

>  <Chemical name>
1,1,1-Trichloroethane, technical grade

>  <CAS_RN>
71-55-6

>  <TD50_Rat>
NP

$$$$
6575
 OpenBabel09110715422D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.7500    0.0000 Cl  0  0  0  0  0
    2.8660   -0.7500    0.0000 Cl  0  0  0  0  0
    4.5981    0.2500    0.0000 Cl  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    3.7321    1.3700    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
M  END
>  <ID>
763

>  <ID_CPDBAS_original>
1382

>  <Chemical name>
Trichloroethylene

>  <CAS_RN>
79-01-6

>  <TD50_Rat>
NP

$$$$
6389
 OpenBabel09110715422D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.5000    0.0000 Cl  0  0  0  0  0
    2.3660    0.8660    0.0000 Cl  0  0  0  0  0
    3.3660   -0.8660    0.0000 Cl  0  0  0  0  0
    3.7321    0.5000    0.0000 F   0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0
  1  5  1  0  0  0
  2  5  1  0  0  0
  3  5  1  0  0  0
  4  5  1  0  0  0
M  END
>  <ID>
764

>  <ID_CPDBAS_original>
1384

>  <Chemical name>
Trichlorofluoromethane

>  <CAS_RN>
75-69-4

>  <TD50_Rat>
NP

$$$$
8607
 OpenBabel09110715422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.8959   -1.3660    0.0000 Cl  0  0  0  0  0
    7.6279   -0.3660    0.0000 Cl  0  0  0  0  0
    7.2619   -1.7321    0.0000 Cl  0  0  0  0  0
    6.2619    0.0000    0.0000 S   0  0  0  0  0
    4.9889   -1.7553    0.0000 O   0  0  0  0  0
    4.9889    1.7553    0.0000 O   0  0  0  0  0
    5.2619    0.0000    0.0000 N   0  0  0  0  0
    6.7619   -0.8660    0.0000 C   0  0  0  0  0
    4.6783   -0.8047    0.0000 C   0  0  0  0  0
    4.6783    0.8047    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  2  8  1  0  0  0
  3  8  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  5  9  2  0  0  0
  6 10  2  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  9 11  1  0  0  0
 10 12  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 12 14  2  0  0  0
 13 16  1  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 19  1  0  0  0
M  END
>  <ID>
765

>  <ID_CPDBAS_original>
1385

>  <Chemical name>
N-(Trichloromethylthio)phthalimide

>  <CAS_RN>
133-07-3

>  <TD50_Rat>
NP

$$$$
6914
 OpenBabel09110715422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.8450    0.0000 Cl  0  0  0  0  0
    5.4641    0.8450    0.0000 Cl  0  0  0  0  0
    3.7321   -2.1550    0.0000 Cl  0  0  0  0  0
    3.7321    1.8450    0.0000 O   0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0
    3.7321   -1.1550    0.0000 C   0  0  0  0  0
    3.7321    0.8450    0.0000 C   0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0
    4.2690    2.1550    0.0000 H   0  0  0  0  0
    2.3291   -0.9650    0.0000 H   0  0  0  0  0
    5.1350   -0.9650    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  2  6  1  0  0  0
  3  7  1  0  0  0
  4  8  1  0  0  0
  4 11  1  0  0  0
  5  8  2  0  0  0
  5  9  1  0  0  0
  6  8  1  0  0  0
  6 10  2  0  0  0
  7  9  2  0  0  0
  7 10  1  0  0  0
  9 12  1  0  0  0
 10 13  1  0  0  0
M  END
>  <ID>
766

>  <ID_CPDBAS_original>
1386

>  <Chemical name>
2,4,6-Trichlorophenol

>  <CAS_RN>
88-06-2

>  <TD50_Rat>
405

$$$$
1480
 OpenBabel09110715422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.7321   -3.3100    0.0000 Cl  0  0  0  0  0
    2.0000   -0.3100    0.0000 Cl  0  0  0  0  0
    5.4641   -2.3100    0.0000 Cl  0  0  0  0  0
    3.7321    0.6900    0.0000 O   0  0  0  0  0
    5.4641    2.6900    0.0000 O   0  0  0  0  0
    3.7321    2.6900    0.0000 O   0  0  0  0  0
    4.5981    1.1900    0.0000 C   0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0
    3.7321   -2.3100    0.0000 C   0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0
    4.5981   -1.8100    0.0000 C   0  0  0  0  0
    3.7321   -0.3100    0.0000 C   0  0  0  0  0
    2.8660   -1.8100    0.0000 C   0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0
    5.4641    3.3100    0.0000 H   0  0  0  0  0
    4.8101    0.6074    0.0000 H   0  0  0  0  0
    5.2087    1.2977    0.0000 H   0  0  0  0  0
    2.3291   -2.1200    0.0000 H   0  0  0  0  0
    5.1350   -0.5000    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  2 10  1  0  0  0
  3 11  1  0  0  0
  4  7  1  0  0  0
  4 12  1  0  0  0
  5  8  1  0  0  0
  5 15  1  0  0  0
  6  8  2  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  9 11  2  0  0  0
  9 13  1  0  0  0
 10 12  1  0  0  0
 10 13  2  0  0  0
 11 14  1  0  0  0
 12 14  2  0  0  0
 13 18  1  0  0  0
 14 19  1  0  0  0
M  END
>  <ID>
767

>  <ID_CPDBAS_original>
1388

>  <Chemical name>
2,4,5-Trichlorophenoxyacetic acid

>  <CAS_RN>
93-76-5

>  <TD50_Rat>
NP

$$$$
5853
 OpenBabel09110715422D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.3301   -0.9720    0.0000 Cl  0  0  0  0  0
    5.9641    0.3940    0.0000 Cl  0  0  0  0  0
    4.9641   -1.3380    0.0000 Cl  0  0  0  0  0
    3.7321   -0.4720    0.0000 P   0  0  0  0  0
    2.8660   -0.9720    0.0000 O   0  0  0  0  0
    3.2321    0.3940    0.0000 O   0  0  0  0  0
    4.5981    1.0280    0.0000 O   0  0  0  0  0
    4.2321   -1.3380    0.0000 O   0  0  0  0  0
    5.4641   -0.4720    0.0000 C   0  0  0  0  0
    4.5981    0.0280    0.0000 C   0  0  0  0  0
    2.0000   -0.4720    0.0000 C   0  0  0  0  0
    2.2321    0.3940    0.0000 C   0  0  0  0  0
    5.1350    1.3380    0.0000 H   0  0  0  0  0
    5.1350    0.3380    0.0000 H   0  0  0  0  0
    2.2321    1.0140    0.0000 H   0  0  0  0  0
    1.6121    0.3940    0.0000 H   0  0  0  0  0
    2.2321   -0.2260    0.0000 H   0  0  0  0  0
    2.3100    0.0649    0.0000 H   0  0  0  0  0
    1.4631   -0.1620    0.0000 H   0  0  0  0  0
    1.6900   -1.0089    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  2  9  1  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  8  2  0  0  0
  4 10  1  0  0  0
  5 11  1  0  0  0
  6 12  1  0  0  0
  7 10  1  0  0  0
  7 13  1  0  0  0
  9 10  1  0  0  0
 10 14  1  0  0  0
 11 18  1  0  0  0
 11 19  1  0  0  0
 11 20  1  0  0  0
 12 15  1  0  0  0
 12 16  1  0  0  0
 12 17  1  0  0  0
M  END
>  <ID>
768

>  <ID_CPDBAS_original>
1389

>  <Chemical name>
Trichlorfon

>  <CAS_RN>
52-68-6

>  <TD50_Rat>
NP

$$$$
7285
 OpenBabel09110715422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.7321   -0.7500    0.0000 Cl  0  0  0  0  0
    2.0000    0.2500    0.0000 Cl  0  0  0  0  0
    5.4641    0.2500    0.0000 Cl  0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0
    4.2690   -0.0600    0.0000 H   0  0  0  0  0
    4.9966    1.2249    0.0000 H   0  0  0  0  0
    4.1995    1.2249    0.0000 H   0  0  0  0  0
    3.2646    1.2249    0.0000 H   0  0  0  0  0
    2.4675    1.2249    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  2  6  1  0  0  0
  3  5  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
M  END
>  <ID>
769

>  <ID_CPDBAS_original>
1390

>  <Chemical name>
1,2,3-Trichloropropane

>  <CAS_RN>
96-18-4

>  <TD50_Rat>
1.35

$$$$
7618
 OpenBabel09110715422D

 25 24  0  0  0  0  0  0  0  0999 V2000
    7.7331    1.6550    0.0000 O   0  0  0  0  0
    2.5369    1.6550    0.0000 O   0  0  0  0  0
    4.2690   -1.3450    0.0000 O   0  0  0  0  0
    5.1350    1.1550    0.0000 N   0  0  0  0  0
    6.8671    1.1550    0.0000 C   0  0  0  0  0
    3.4030    1.1550    0.0000 C   0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  0  0  0
    6.0010    1.6550    0.0000 C   0  0  0  0  0
    4.2690    1.6550    0.0000 C   0  0  0  0  0
    5.1350    0.1550    0.0000 C   0  0  0  0  0
    3.7321   -1.6550    0.0000 H   0  0  0  0  0
    2.0000    1.3450    0.0000 H   0  0  0  0  0
    8.2700    1.3450    0.0000 H   0  0  0  0  0
    7.2656    0.6801    0.0000 H   0  0  0  0  0
    3.0044    0.6801    0.0000 H   0  0  0  0  0
    3.8015    0.6801    0.0000 H   0  0  0  0  0
    6.4685    0.6801    0.0000 H   0  0  0  0  0
    4.0569    0.2376    0.0000 H   0  0  0  0  0
    3.6584   -0.4527    0.0000 H   0  0  0  0  0
    6.3996    2.1299    0.0000 H   0  0  0  0  0
    5.6025    2.1299    0.0000 H   0  0  0  0  0
    4.6675    2.1299    0.0000 H   0  0  0  0  0
    3.8705    2.1299    0.0000 H   0  0  0  0  0
    5.3471   -0.4276    0.0000 H   0  0  0  0  0
    5.7456    0.2627    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1 13  1  0  0  0
  2  6  1  0  0  0
  2 12  1  0  0  0
  3  7  1  0  0  0
  3 11  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5  8  1  0  0  0
  5 14  1  0  0  0
  5 17  1  0  0  0
  6  9  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7 10  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
M  END
>  <ID>
770

>  <ID_CPDBAS_original>
1392

>  <Chemical name>
Triethanolamine

>  <CAS_RN>
102-71-6

>  <TD50_Rat>
NP

$$$$
8172
 OpenBabel09110715422D

 24 23  0  0  0  0  0  0  0  0999 V2000
    5.1350    0.2500    0.0000 O   0  0  0  0  0
    7.7331   -0.2500    0.0000 O   0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0
   10.3312    0.2500    0.0000 O   0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0
    9.4651   -0.2500    0.0000 C   0  0  0  0  0
   10.8681   -0.0600    0.0000 H   0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0
    5.6025   -0.7249    0.0000 H   0  0  0  0  0
    6.3996   -0.7249    0.0000 H   0  0  0  0  0
    7.2656    0.7249    0.0000 H   0  0  0  0  0
    6.4685    0.7249    0.0000 H   0  0  0  0  0
    3.8705   -0.7249    0.0000 H   0  0  0  0  0
    4.6675   -0.7249    0.0000 H   0  0  0  0  0
    8.9976    0.7249    0.0000 H   0  0  0  0  0
    8.2006    0.7249    0.0000 H   0  0  0  0  0
    3.0044    0.7249    0.0000 H   0  0  0  0  0
    3.8015    0.7249    0.0000 H   0  0  0  0  0
    9.0666   -0.7249    0.0000 H   0  0  0  0  0
    9.8637   -0.7249    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1  7  1  0  0  0
  2  6  1  0  0  0
  2  8  1  0  0  0
  3  9  1  0  0  0
  3 12  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  5  6  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7  9  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  8 10  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
M  END
>  <ID>
771

>  <ID_CPDBAS_original>
1393

>  <Chemical name>
Triethylene glycol

>  <CAS_RN>
112-27-6

>  <TD50_Rat>
NP

$$$$
39078
 OpenBabel09110715422D

 24 25  0  0  0  0  0  0  0  0999 V2000
    5.9053    0.9120    0.0000 S   0  0  0  0  0
    3.2601   -0.9391    0.0000 F   0  0  0  0  0
    2.6420    0.9631    0.0000 F   0  0  0  0  0
    2.0000   -0.2970    0.0000 F   0  0  0  0  0
    8.9744    0.2397    0.0000 O   0  0  0  0  0
   10.9424    0.9391    0.0000 O   0  0  0  0  0
    4.1100    1.2992    0.0000 O   0  0  0  0  0
   11.4776   -0.7082    0.0000 O   0  5  0  0  0
   10.7345   -0.0391    0.0000 N   0  3  0  0  0
    4.6453   -0.3481    0.0000 N   0  0  0  0  0
    6.4053   -0.6269    0.0000 N   0  0  0  0  0
    2.9511    0.0120    0.0000 C   0  0  0  0  0
    3.9021    0.3210    0.0000 C   0  0  0  0  0
    5.5963   -0.0391    0.0000 C   0  0  0  0  0
    9.7834   -0.3481    0.0000 C   0  0  0  0  0
    8.1654   -0.3481    0.0000 C   0  0  0  0  0
    7.2143   -0.0391    0.0000 C   0  0  0  0  0
    6.9053    0.9120    0.0000 C   0  0  0  0  0
    9.4744   -1.2992    0.0000 C   0  0  0  0  0
    8.4744   -1.2992    0.0000 C   0  0  0  0  0
    4.5164   -0.9546    0.0000 H   0  0  0  0  0
    7.2698    1.4136    0.0000 H   0  0  0  0  0
    9.8388   -1.8008    0.0000 H   0  0  0  0  0
    8.1100   -1.8008    0.0000 H   0  0  0  0  0
  1 14  1  0  0  0
  1 18  1  0  0  0
  2 12  1  0  0  0
  3 12  1  0  0  0
  4 12  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6  9  2  0  0  0
  7 13  2  0  0  0
  8  9  1  0  0  0
  9 15  1  0  0  0
 10 13  1  0  0  0
 10 14  1  0  0  0
 10 21  1  0  0  0
 11 14  2  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 15 19  2  0  0  0
 16 17  1  0  0  0
 16 20  2  0  0  0
 17 18  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 24  1  0  0  0
M  END
>  <ID>
772

>  <ID_CPDBAS_original>
1394

>  <Chemical name>
2,2,2-Trifluoro-N-[4-(5-nitro-2-furyl)-2-thiazolyl]acetamide

>  <CAS_RN>
42011-48-3

>  <TD50_Rat>
6.79

$$$$
5569
 OpenBabel09110715422D

 39 39  0  0  0  0  0  0  0  0999 V2000
    5.5981   -2.5000    0.0000 F   0  0  0  0  0
    3.5981   -2.5000    0.0000 F   0  0  0  0  0
    4.5981   -3.5000    0.0000 F   0  0  0  0  0
    6.3301    1.5000    0.0000 O   0  0  0  0  0
    2.8660    1.5000    0.0000 O   0  0  0  0  0
    7.1962   -0.0000    0.0000 O   0  5  0  0  0
    2.0000    0.0000    0.0000 O   0  5  0  0  0
    6.3301    0.5000    0.0000 N   0  3  0  0  0
    2.8660    0.5000    0.0000 N   0  3  0  0  0
    4.5981    1.5000    0.0000 N   0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0
    3.7321    2.0000    0.0000 C   0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0
    3.7321    3.0000    0.0000 C   0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0
    3.7321   -0.0000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
    3.5200    1.4174    0.0000 H   0  0  0  0  0
    3.1215    2.1077    0.0000 H   0  0  0  0  0
    6.0747    2.1077    0.0000 H   0  0  0  0  0
    5.6762    1.4174    0.0000 H   0  0  0  0  0
    5.2520    3.5826    0.0000 H   0  0  0  0  0
    4.8535    2.8923    0.0000 H   0  0  0  0  0
    4.3426    2.8923    0.0000 H   0  0  0  0  0
    3.9441    3.5826    0.0000 H   0  0  0  0  0
    2.3291    3.8100    0.0000 H   0  0  0  0  0
    2.5560    2.9631    0.0000 H   0  0  0  0  0
    3.1760    4.0369    0.0000 H   0  0  0  0  0
    6.0201    4.0369    0.0000 H   0  0  0  0  0
    6.8671    3.8100    0.0000 H   0  0  0  0  0
    6.6401    2.9631    0.0000 H   0  0  0  0  0
    3.1951   -1.3100    0.0000 H   0  0  0  0  0
    6.0010   -1.3100    0.0000 H   0  0  0  0  0
  1 11  1  0  0  0
  2 11  1  0  0  0
  3 11  1  0  0  0
  4  8  2  0  0  0
  5  9  2  0  0  0
  6  8  1  0  0  0
  7  9  1  0  0  0
  8 18  1  0  0  0
  9 19  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 12 14  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 13 15  1  0  0  0
 13 24  1  0  0  0
 13 25  1  0  0  0
 14 17  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
 16 32  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 20  1  0  0  0
 18 22  2  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 22 39  1  0  0  0
 23 38  1  0  0  0
M  END
>  <ID>
773

>  <ID_CPDBAS_original>
1395

>  <Chemical name>
Trifluralin, technical grade

>  <CAS_RN>
1582-09-8

>  <TD50_Rat>
NP

$$$$
5576
 OpenBabel09110715422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.2601    0.7694    0.0000 O   0  0  0  0  0
    2.0000   -0.4907    0.0000 O   0  0  0  0  0
    5.5201   -0.4907    0.0000 O   0  0  0  0  0
    3.7601   -0.7694    0.0000 N   0  0  0  0  0
    3.7601   -1.7694    0.0000 C   0  0  0  0  0
    5.2111    1.0784    0.0000 C   0  0  0  0  0
    4.2601    1.7694    0.0000 C   0  0  0  0  0
    4.2601    0.7694    0.0000 C   0  0  0  0  0
    2.9511   -0.1816    0.0000 C   0  0  0  0  0
    4.5691   -0.1816    0.0000 C   0  0  0  0  0
    3.1401   -1.7694    0.0000 H   0  0  0  0  0
    3.7601   -2.3894    0.0000 H   0  0  0  0  0
    4.3801   -1.7694    0.0000 H   0  0  0  0  0
    5.4027    0.4888    0.0000 H   0  0  0  0  0
    5.8008    1.2700    0.0000 H   0  0  0  0  0
    5.0195    1.6681    0.0000 H   0  0  0  0  0
    4.8801    1.7694    0.0000 H   0  0  0  0  0
    4.2601    2.3894    0.0000 H   0  0  0  0  0
    3.6401    1.7694    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  9  2  0  0  0
  3 10  2  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  6  8  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8 10  1  0  0  0
M  END
>  <ID>
774

>  <ID_CPDBAS_original>
1396

>  <Chemical name>
Trimethadione

>  <CAS_RN>
127-48-0

>  <TD50_Rat>
NP

$$$$
2449
 OpenBabel09110715422D

 52 53  0  0  0  0  0  0  0  0999 V2000
    2.0000    4.1900    0.0000 O   0  0  0  0  0
    3.7321    4.1900    0.0000 O   0  0  0  0  0
    7.1962   -1.8100    0.0000 O   0  0  0  0  0
    3.7321   -3.8100    0.0000 O   0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0
    4.5981   -0.3100    0.0000 C   0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0
    3.7321    1.1900    0.0000 C   0  0  0  0  0
    3.7321    2.1900    0.0000 C   0  0  0  0  0
    2.8660    2.6900    0.0000 C   0  0  0  0  0
    3.7321   -1.8100    0.0000 C   0  0  0  0  0
    7.1962   -3.8100    0.0000 C   0  0  0  0  0
    5.4641   -4.8100    0.0000 C   0  0  0  0  0
    2.8660    3.6900    0.0000 C   0  0  0  0  0
    6.3301   -2.3100    0.0000 C   0  0  0  0  0
    4.5981   -3.3100    0.0000 C   0  0  0  0  0
    5.4641   -1.8100    0.0000 C   0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0
    6.3301   -3.3100    0.0000 C   0  0  0  0  0
    5.4641   -3.8100    0.0000 C   0  0  0  0  0
    6.3301   -0.3100    0.0000 C   0  0  0  0  0
    7.1962   -0.8100    0.0000 C   0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0
    8.0622   -0.3100    0.0000 C   0  0  0  0  0
    7.1962    1.1900    0.0000 C   0  0  0  0  0
    8.0622    0.6900    0.0000 C   0  0  0  0  0
    2.0000    4.8100    0.0000 H   0  0  0  0  0
    5.4641   -0.1900    0.0000 H   0  0  0  0  0
    3.9875   -0.2023    0.0000 H   0  0  0  0  0
    4.3860   -0.8926    0.0000 H   0  0  0  0  0
    4.8101    1.2726    0.0000 H   0  0  0  0  0
    5.2087    0.5823    0.0000 H   0  0  0  0  0
    3.5200    0.6074    0.0000 H   0  0  0  0  0
    3.1215    1.2977    0.0000 H   0  0  0  0  0
    4.3426    2.0823    0.0000 H   0  0  0  0  0
    3.9441    2.7726    0.0000 H   0  0  0  0  0
    2.2554    2.7977    0.0000 H   0  0  0  0  0
    2.6540    2.1074    0.0000 H   0  0  0  0  0
    3.4221   -2.3469    0.0000 H   0  0  0  0  0
    3.1951   -1.5000    0.0000 H   0  0  0  0  0
    4.0421   -1.2731    0.0000 H   0  0  0  0  0
    7.5062   -3.2731    0.0000 H   0  0  0  0  0
    7.7331   -4.1200    0.0000 H   0  0  0  0  0
    6.8862   -4.3469    0.0000 H   0  0  0  0  0
    4.8441   -4.8100    0.0000 H   0  0  0  0  0
    6.0841   -4.8100    0.0000 H   0  0  0  0  0
    5.4641   -5.4300    0.0000 H   0  0  0  0  0
    7.1962   -1.4300    0.0000 H   0  0  0  0  0
    5.7932    1.0000    0.0000 H   0  0  0  0  0
    8.5991   -0.6200    0.0000 H   0  0  0  0  0
    7.1962    1.8100    0.0000 H   0  0  0  0  0
    8.5991    1.0000    0.0000 H   0  0  0  0  0
  1 14  1  0  0  0
  1 27  1  0  0  0
  2 14  2  0  0  0
  3 15  2  0  0  0
  4 16  2  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 21  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 14  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 18  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 19  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 20  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 15 17  1  0  0  0
 15 19  1  0  0  0
 16 18  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 22 24  2  0  0  0
 22 48  1  0  0  0
 23 25  1  0  0  0
 23 49  1  0  0  0
 24 26  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
M  END
>  <ID>
775

>  <ID_CPDBAS_original>
1397

>  <Chemical name>
(+-)-7-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic acid

>  <CAS_RN>
112665-43-7

>  <TD50_Rat>
NP

$$$$
8717
 OpenBabel09110715422D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.7321    1.8450    0.0000 N   0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0
    2.0000    0.8450    0.0000 C   0  0  0  0  0
    3.7321   -2.1550    0.0000 C   0  0  0  0  0
    3.7321    0.8450    0.0000 C   0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0
    3.7321   -1.1550    0.0000 C   0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0
    3.1951    2.1550    0.0000 H   0  0  0  0  0
    4.2690    2.1550    0.0000 H   0  0  0  0  0
    5.7741   -0.6181    0.0000 H   0  0  0  0  0
    6.0010   -1.4650    0.0000 H   0  0  0  0  0
    5.1541   -1.6919    0.0000 H   0  0  0  0  0
    1.6900    0.3081    0.0000 H   0  0  0  0  0
    1.4631    1.1550    0.0000 H   0  0  0  0  0
    2.3100    1.3819    0.0000 H   0  0  0  0  0
    4.3521   -2.1550    0.0000 H   0  0  0  0  0
    3.7321   -2.7750    0.0000 H   0  0  0  0  0
    3.1121   -2.1550    0.0000 H   0  0  0  0  0
    5.1350    0.6550    0.0000 H   0  0  0  0  0
    2.3291   -0.9650    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1 11  1  0  0  0
  1 12  1  0  0  0
  2  6  1  0  0  0
  2 13  1  0  0  0
  2 14  1  0  0  0
  2 15  1  0  0  0
  3  7  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  8  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  5  7  2  0  0  0
  5  9  1  0  0  0
  6  8  1  0  0  0
  6  9  2  0  0  0
  7 10  1  0  0  0
  8 10  2  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
M  END
>  <ID>
776

>  <ID_CPDBAS_original>
1398

>  <Chemical name>
2,4,5-Trimethylaniline

>  <CAS_RN>
137-17-7

>  <TD50_Rat>
33.6

$$$$
7247
 OpenBabel09110715422D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.7321    1.5000    0.0000 C   0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    3.7321   -1.5000    0.0000 C   0  0  0  0  0
    3.1121    1.5000    0.0000 H   0  0  0  0  0
    3.7321    2.1200    0.0000 H   0  0  0  0  0
    4.3521    1.5000    0.0000 H   0  0  0  0  0
    2.3100    1.0369    0.0000 H   0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0
    1.6900   -0.0369    0.0000 H   0  0  0  0  0
    5.7741   -0.9631    0.0000 H   0  0  0  0  0
    6.0010   -1.8100    0.0000 H   0  0  0  0  0
    5.1541   -2.0369    0.0000 H   0  0  0  0  0
    5.1350    0.3100    0.0000 H   0  0  0  0  0
    2.3291   -1.3100    0.0000 H   0  0  0  0  0
    3.7321   -2.1200    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1 10  1  0  0  0
  1 11  1  0  0  0
  1 12  1  0  0  0
  2  5  1  0  0  0
  2 13  1  0  0  0
  2 14  1  0  0  0
  2 15  1  0  0  0
  3  6  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7 19  1  0  0  0
  8  9  2  0  0  0
  8 20  1  0  0  0
  9 21  1  0  0  0
M  END
>  <ID>
777

>  <ID_CPDBAS_original>
1402

>  <Chemical name>
Benzene, 1,2,4-trimethyl-

>  <CAS_RN>
95-63-6

>  <TD50_Rat>
4350

$$$$
2779938
 OpenBabel09110715422D

 17 16  0  0  0  0  0  0  0  0999 V2000
    3.7321   -1.2500    0.0000 S   0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0
    2.8660    0.2500    0.0000 N   0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0
    3.9781    1.2500    0.0000 H   0  0  0  0  0
    4.5981    1.8700    0.0000 H   0  0  0  0  0
    5.2181    1.2500    0.0000 H   0  0  0  0  0
    5.7741    0.2869    0.0000 H   0  0  0  0  0
    6.0010   -0.5600    0.0000 H   0  0  0  0  0
    5.1541   -0.7869    0.0000 H   0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0
  1  7  2  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  7  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
M  END
>  <ID>
778

>  <ID_CPDBAS_original>
1404

>  <Chemical name>
Trimethylthiourea

>  <CAS_RN>
2489-77-2

>  <TD50_Rat>
25.8

$$$$
7434
 OpenBabel09110715422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.8660   -2.2500    0.0000 O   0  0  0  0  0
    7.1962   -0.7500    0.0000 O   0  0  0  0  0
    3.7321    2.2500    0.0000 O   0  0  0  0  0
    5.4641    2.2500    0.0000 O   0  5  0  0  0
    6.3301   -2.2500    0.0000 O   0  5  0  0  0
    2.0000   -0.7500    0.0000 O   0  5  0  0  0
    4.5981    1.7500    0.0000 N   0  3  0  0  0
    6.3301   -1.2500    0.0000 N   0  3  0  0  0
    2.8660   -1.2500    0.0000 N   0  3  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0
    6.0010    0.5600    0.0000 H   0  0  0  0  0
    3.1951    0.5600    0.0000 H   0  0  0  0  0
    4.5981   -1.8700    0.0000 H   0  0  0  0  0
  1  9  2  0  0  0
  2  8  2  0  0  0
  3  7  2  0  0  0
  4  7  1  0  0  0
  5  8  1  0  0  0
  6  9  1  0  0  0
  7 10  1  0  0  0
  8 11  1  0  0  0
  9 12  1  0  0  0
 10 14  1  0  0  0
 10 15  2  0  0  0
 11 13  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 13 18  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
M  END
>  <ID>
779

>  <ID_CPDBAS_original>
1406

>  <Chemical name>
1,3,5-Trinitrobenzene

>  <CAS_RN>
99-35-4

>  <TD50_Rat>
NP

$$$$
4510
 OpenBabel09110715422D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.3301    1.2500    0.0000 O   0  0  0  0  0
    3.7321    0.7500    0.0000 O   0  0  0  0  0
    4.5981   -0.7500    0.0000 O   0  0  0  0  0
    7.1962   -0.2500    0.0000 O   0  0  0  0  0
    5.4641   -2.2500    0.0000 O   0  0  0  0  0
    2.8660    2.2500    0.0000 O   0  0  0  0  0
    8.0622    1.2500    0.0000 O   0  5  0  0  0
    3.7321   -2.2500    0.0000 O   0  5  0  0  0
    2.0000    0.7500    0.0000 O   0  5  0  0  0
    7.1962    0.7500    0.0000 N   0  3  0  0  0
    2.8660    1.2500    0.0000 N   0  3  0  0  0
    4.5981   -1.7500    0.0000 N   0  3  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0
    5.4641    1.3700    0.0000 H   0  0  0  0  0
    4.9966    1.7249    0.0000 H   0  0  0  0  0
    4.1995    1.7249    0.0000 H   0  0  0  0  0
    5.6762   -0.8326    0.0000 H   0  0  0  0  0
    6.0747   -0.1423    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  1 13  1  0  0  0
  2 11  1  0  0  0
  2 15  1  0  0  0
  3 12  1  0  0  0
  3 14  1  0  0  0
  4 10  2  0  0  0
  5 12  2  0  0  0
  6 11  2  0  0  0
  7 10  1  0  0  0
  8 12  1  0  0  0
  9 11  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 14 19  1  0  0  0
 14 20  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
M  END
>  <ID>
780

>  <ID_CPDBAS_original>
1407

>  <Chemical name>
1,2,3-Propanetriol, trinitrate

>  <CAS_RN>
55-63-0

>  <TD50_Rat>
183

$$$$
31356
 OpenBabel09110715422D

 35 34  0  0  0  0  0  0  0  0999 V2000
    4.8301    1.1830    0.0000 Br  0  0  0  0  0
    8.9282    0.0849    0.0000 Br  0  0  0  0  0
    3.7321   -2.9151    0.0000 Br  0  0  0  0  0
    5.8301    2.9151    0.0000 Br  0  0  0  0  0
    2.0000   -1.9151    0.0000 Br  0  0  0  0  0
   10.6603   -0.9151    0.0000 Br  0  0  0  0  0
    6.3301   -1.4151    0.0000 P   0  0  0  0  0
    7.1962   -0.9151    0.0000 O   0  0  0  0  0
    5.4641   -1.9151    0.0000 O   0  0  0  0  0
    5.8301   -0.5490    0.0000 O   0  0  0  0  0
    6.8301   -2.2811    0.0000 O   0  0  0  0  0
    8.9282   -0.9151    0.0000 C   0  0  0  0  0
    5.8301    1.1830    0.0000 C   0  0  0  0  0
    3.7321   -1.9151    0.0000 C   0  0  0  0  0
    6.3301    2.0490    0.0000 C   0  0  0  0  0
    2.8660   -1.4151    0.0000 C   0  0  0  0  0
    9.7942   -1.4151    0.0000 C   0  0  0  0  0
    6.3301    0.3170    0.0000 C   0  0  0  0  0
    4.5981   -1.4151    0.0000 C   0  0  0  0  0
    8.0622   -1.4151    0.0000 C   0  0  0  0  0
    4.2690   -2.2251    0.0000 H   0  0  0  0  0
    5.5201    0.6461    0.0000 H   0  0  0  0  0
    9.4651   -0.6051    0.0000 H   0  0  0  0  0
    6.8051    2.4476    0.0000 H   0  0  0  0  0
    6.8051    1.6505    0.0000 H   0  0  0  0  0
    2.4675   -0.9401    0.0000 H   0  0  0  0  0
    3.2646   -0.9401    0.0000 H   0  0  0  0  0
   10.1928   -1.8900    0.0000 H   0  0  0  0  0
    9.3957   -1.8900    0.0000 H   0  0  0  0  0
    6.8051    0.7155    0.0000 H   0  0  0  0  0
    6.8051   -0.0815    0.0000 H   0  0  0  0  0
    4.1995   -0.9401    0.0000 H   0  0  0  0  0
    4.9966   -0.9401    0.0000 H   0  0  0  0  0
    8.4607   -1.8900    0.0000 H   0  0  0  0  0
    7.6636   -1.8900    0.0000 H   0  0  0  0  0
  1 13  1  0  0  0
  2 12  1  0  0  0
  3 14  1  0  0  0
  4 15  1  0  0  0
  5 16  1  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  7 11  2  0  0  0
  8 20  1  0  0  0
  9 19  1  0  0  0
 10 18  1  0  0  0
 12 17  1  0  0  0
 12 20  1  0  0  0
 12 23  1  0  0  0
 13 15  1  0  0  0
 13 18  1  0  0  0
 13 22  1  0  0  0
 14 16  1  0  0  0
 14 19  1  0  0  0
 14 21  1  0  0  0
 15 24  1  0  0  0
 15 25  1  0  0  0
 16 26  1  0  0  0
 16 27  1  0  0  0
 17 28  1  0  0  0
 17 29  1  0  0  0
 18 30  1  0  0  0
 18 31  1  0  0  0
 19 32  1  0  0  0
 19 33  1  0  0  0
 20 34  1  0  0  0
 20 35  1  0  0  0
M  END
>  <ID>
781

>  <ID_CPDBAS_original>
1413

>  <Chemical name>
Tris(2,3-dibromopropyl) phosphate

>  <CAS_RN>
126-72-7

>  <TD50_Rat>
3.83

$$$$
6537
 OpenBabel09110715422D

 80 79  0  0  0  0  0  0  0  0999 V2000
    8.0622   -2.0311    0.0000 P   0  0  0  0  0
    8.9282   -1.5311    0.0000 O   0  0  0  0  0
    7.1962   -2.5311    0.0000 O   0  0  0  0  0
    7.5622   -1.1651    0.0000 O   0  0  0  0  0
    8.5622   -2.8971    0.0000 O   0  0  0  0  0
    5.4641   -2.5311    0.0000 C   0  0  0  0  0
   10.6603   -1.5311    0.0000 C   0  0  0  0  0
    7.5622    0.5670    0.0000 C   0  0  0  0  0
    6.3301   -2.0311    0.0000 C   0  0  0  0  0
    8.0622   -0.2990    0.0000 C   0  0  0  0  0
    9.7942   -2.0311    0.0000 C   0  0  0  0  0
    4.5981   -2.0311    0.0000 C   0  0  0  0  0
    8.0622    1.4330    0.0000 C   0  0  0  0  0
   11.5263   -2.0311    0.0000 C   0  0  0  0  0
    7.5622    2.2990    0.0000 C   0  0  0  0  0
   12.3923   -1.5311    0.0000 C   0  0  0  0  0
    3.7321   -2.5311    0.0000 C   0  0  0  0  0
   10.6603   -0.5311    0.0000 C   0  0  0  0  0
    6.5622    0.5670    0.0000 C   0  0  0  0  0
    5.4641   -3.5311    0.0000 C   0  0  0  0  0
    2.8660   -2.0311    0.0000 C   0  0  0  0  0
   13.2583   -2.0311    0.0000 C   0  0  0  0  0
    8.0622    3.1651    0.0000 C   0  0  0  0  0
    6.0622    1.4330    0.0000 C   0  0  0  0  0
   11.5263   -0.0311    0.0000 C   0  0  0  0  0
    4.5981   -4.0311    0.0000 C   0  0  0  0  0
    7.5622    4.0311    0.0000 C   0  0  0  0  0
   14.1244   -1.5311    0.0000 C   0  0  0  0  0
    2.0000   -2.5311    0.0000 C   0  0  0  0  0
    5.4641   -1.9111    0.0000 H   0  0  0  0  0
   10.6603   -2.1511    0.0000 H   0  0  0  0  0
    8.1822    0.5670    0.0000 H   0  0  0  0  0
    6.7287   -1.5561    0.0000 H   0  0  0  0  0
    5.9316   -1.5561    0.0000 H   0  0  0  0  0
    8.5371   -0.6976    0.0000 H   0  0  0  0  0
    8.5371    0.0995    0.0000 H   0  0  0  0  0
    9.3957   -2.5060    0.0000 H   0  0  0  0  0
   10.1928   -2.5060    0.0000 H   0  0  0  0  0
    8.5371    1.8315    0.0000 H   0  0  0  0  0
    8.5371    1.0345    0.0000 H   0  0  0  0  0
   11.9248   -2.5060    0.0000 H   0  0  0  0  0
   11.1278   -2.5060    0.0000 H   0  0  0  0  0
    4.1995   -1.5561    0.0000 H   0  0  0  0  0
    4.9966   -1.5561    0.0000 H   0  0  0  0  0
    3.3335   -3.0060    0.0000 H   0  0  0  0  0
    4.1306   -3.0060    0.0000 H   0  0  0  0  0
    7.0872    2.6976    0.0000 H   0  0  0  0  0
    7.0872    1.9005    0.0000 H   0  0  0  0  0
   12.7908   -1.0561    0.0000 H   0  0  0  0  0
   11.9938   -1.0561    0.0000 H   0  0  0  0  0
    6.6698   -0.0436    0.0000 H   0  0  0  0  0
    5.9796    0.3549    0.0000 H   0  0  0  0  0
   10.0497   -0.6388    0.0000 H   0  0  0  0  0
   10.4482    0.0515    0.0000 H   0  0  0  0  0
    6.0747   -3.4234    0.0000 H   0  0  0  0  0
    5.6762   -4.1137    0.0000 H   0  0  0  0  0
    8.5371    3.5636    0.0000 H   0  0  0  0  0
    8.5371    2.7665    0.0000 H   0  0  0  0  0
   13.6569   -2.5060    0.0000 H   0  0  0  0  0
   12.8598   -2.5060    0.0000 H   0  0  0  0  0
    2.4675   -1.5561    0.0000 H   0  0  0  0  0
    3.2646   -1.5561    0.0000 H   0  0  0  0  0
    5.5252    1.1230    0.0000 H   0  0  0  0  0
    5.7522    1.9699    0.0000 H   0  0  0  0  0
    6.5991    1.7430    0.0000 H   0  0  0  0  0
   11.2163    0.5058    0.0000 H   0  0  0  0  0
   12.0632    0.2789    0.0000 H   0  0  0  0  0
   11.8363   -0.5680    0.0000 H   0  0  0  0  0
    4.9081   -4.5680    0.0000 H   0  0  0  0  0
    4.0611   -4.3411    0.0000 H   0  0  0  0  0
    4.2881   -3.4942    0.0000 H   0  0  0  0  0
    7.0252    3.7211    0.0000 H   0  0  0  0  0
    7.2522    4.5680    0.0000 H   0  0  0  0  0
    8.0991    4.3411    0.0000 H   0  0  0  0  0
   13.8144   -0.9942    0.0000 H   0  0  0  0  0
   14.6613   -1.2211    0.0000 H   0  0  0  0  0
   14.4344   -2.0680    0.0000 H   0  0  0  0  0
    1.6900   -1.9942    0.0000 H   0  0  0  0  0
    1.4631   -2.8411    0.0000 H   0  0  0  0  0
    2.3100   -3.0680    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
  1  5  2  0  0  0
  2 11  1  0  0  0
  3  9  1  0  0  0
  4 10  1  0  0  0
  6  9  1  0  0  0
  6 12  1  0  0  0
  6 20  1  0  0  0
  6 30  1  0  0  0
  7 11  1  0  0  0
  7 14  1  0  0  0
  7 18  1  0  0  0
  7 31  1  0  0  0
  8 10  1  0  0  0
  8 13  1  0  0  0
  8 19  1  0  0  0
  8 32  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 17  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 15  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 16  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 23  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 22  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 21  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 25  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 24  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 26  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 29  1  0  0  0
 21 61  1  0  0  0
 21 62  1  0  0  0
 22 28  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 27  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 63  1  0  0  0
 24 64  1  0  0  0
 24 65  1  0  0  0
 25 66  1  0  0  0
 25 67  1  0  0  0
 25 68  1  0  0  0
 26 69  1  0  0  0
 26 70  1  0  0  0
 26 71  1  0  0  0
 27 72  1  0  0  0
 27 73  1  0  0  0
 27 74  1  0  0  0
 28 75  1  0  0  0
 28 76  1  0  0  0
 28 77  1  0  0  0
 29 78  1  0  0  0
 29 79  1  0  0  0
 29 80  1  0  0  0
M  END
>  <ID>
782

>  <ID_CPDBAS_original>
1414

>  <Chemical name>
Tris(2-ethylhexyl)phosphate

>  <CAS_RN>
78-42-2

>  <TD50_Rat>
NP

$$$$
24730
 OpenBabel09110715422D

 34 33  0  0  0  0  0  0  0  0999 V2000
    6.8671    0.9050    0.0000 O   0  0  0  0  0
    2.5369    2.4050    0.0000 O   0  0  0  0  0
    3.4030   -2.0950    0.0000 O   0  0  0  0  0
    4.2690    0.4050    0.0000 N   0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0
    3.4030    1.9050    0.0000 C   0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0
    3.4030    0.9050    0.0000 C   0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0
    6.0010   -0.5950    0.0000 C   0  0  0  0  0
    4.2690    2.4050    0.0000 C   0  0  0  0  0
    2.5369   -0.5950    0.0000 C   0  0  0  0  0
    2.8660   -2.4050    0.0000 H   0  0  0  0  0
    2.0000    2.0950    0.0000 H   0  0  0  0  0
    7.4040    0.5950    0.0000 H   0  0  0  0  0
    6.5380    0.0950    0.0000 H   0  0  0  0  0
    3.4030    2.5250    0.0000 H   0  0  0  0  0
    3.9399   -1.4050    0.0000 H   0  0  0  0  0
    5.5335    1.3799    0.0000 H   0  0  0  0  0
    4.7365    1.3799    0.0000 H   0  0  0  0  0
    2.7924    1.0127    0.0000 H   0  0  0  0  0
    4.8796   -0.4873    0.0000 H   0  0  0  0  0
    4.4810   -1.1776    0.0000 H   0  0  0  0  0
    3.1909    0.3224    0.0000 H   0  0  0  0  0
    5.3810   -0.5950    0.0000 H   0  0  0  0  0
    6.0010   -1.2150    0.0000 H   0  0  0  0  0
    6.6210   -0.5950    0.0000 H   0  0  0  0  0
    4.5790    1.8681    0.0000 H   0  0  0  0  0
    4.8059    2.7150    0.0000 H   0  0  0  0  0
    3.9590    2.9419    0.0000 H   0  0  0  0  0
    2.8469   -0.0581    0.0000 H   0  0  0  0  0
    2.0000   -0.2850    0.0000 H   0  0  0  0  0
    2.2269   -1.1319    0.0000 H   0  0  0  0  0
  1  5  1  0  0  0
  1 16  1  0  0  0
  2  6  1  0  0  0
  2 15  1  0  0  0
  3  7  1  0  0  0
  3 14  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5  8  1  0  0  0
  5 11  1  0  0  0
  5 17  1  0  0  0
  6  9  1  0  0  0
  6 12  1  0  0  0
  6 18  1  0  0  0
  7 10  1  0  0  0
  7 13  1  0  0  0
  7 19  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 22  1  0  0  0
  9 25  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
M  END
>  <ID>
783

>  <ID_CPDBAS_original>
1415

>  <Chemical name>
Triisopropanolamine

>  <CAS_RN>
122-20-3

>  <TD50_Rat>
NP

$$$$
1148
 OpenBabel09110715422D

 27 28  0  0  0  0  0  0  0  0999 V2000
    7.2566    1.9615    0.0000 O   0  0  0  0  0
    5.6103    2.4996    0.0000 O   0  0  0  0  0
    6.6353    0.0604    0.0000 N   0  0  0  0  0
    4.6783   -1.9615    0.0000 N   0  0  0  0  0
    5.9674    0.8047    0.0000 C   0  0  0  0  0
    4.9889    0.5985    0.0000 C   0  0  0  0  0
    6.2781    1.7553    0.0000 C   0  0  0  0  0
    3.7321   -1.6567    0.0000 C   0  0  0  0  0
    4.6783   -0.3520    0.0000 C   0  0  0  0  0
    3.7321   -0.6567    0.0000 C   0  0  0  0  0
    5.2619   -1.1567    0.0000 C   0  0  0  0  0
    2.8660   -2.1567    0.0000 C   0  0  0  0  0
    2.8660   -0.1567    0.0000 C   0  0  0  0  0
    2.0000   -1.6567    0.0000 C   0  0  0  0  0
    2.0000   -0.6567    0.0000 C   0  0  0  0  0
    7.4492    2.5508    0.0000 H   0  0  0  0  0
    7.2420    0.1883    0.0000 H   0  0  0  0  0
    6.4427   -0.5289    0.0000 H   0  0  0  0  0
    4.8709   -2.5508    0.0000 H   0  0  0  0  0
    5.7748    0.2154    0.0000 H   0  0  0  0  0
    4.9684    1.2182    0.0000 H   0  0  0  0  0
    4.3751    0.6859    0.0000 H   0  0  0  0  0
    5.8819   -1.1567    0.0000 H   0  0  0  0  0
    2.8660   -2.7767    0.0000 H   0  0  0  0  0
    2.8660    0.4633    0.0000 H   0  0  0  0  0
    1.4631   -1.9667    0.0000 H   0  0  0  0  0
    1.4631   -0.3467    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 16  1  0  0  0
  2  7  2  0  0  0
  3  5  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  8  1  0  0  0
  4 11  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  1  0  0  0
  6  9  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  8 10  1  0  0  0
  8 12  2  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 10 13  2  0  0  0
 11 23  1  0  0  0
 12 14  1  0  0  0
 12 24  1  0  0  0
 13 15  1  0  0  0
 13 25  1  0  0  0
 14 15  2  0  0  0
 14 26  1  0  0  0
 15 27  1  0  0  0
M  END
>  <ID>
784

>  <ID_CPDBAS_original>
1418

>  <Chemical name>
dl-Tryptophan

>  <CAS_RN>
54-12-6

>  <TD50_Rat>
NP

$$$$
6305
 OpenBabel09110715422D

 27 28  0  0  0  0  0  0  0  0999 V2000
    7.2566    1.9615    0.0000 O   0  0  0  0  0
    5.6103    2.4996    0.0000 O   0  0  0  0  0
    6.6353    0.0604    0.0000 N   0  0  0  0  0
    4.6783   -1.9615    0.0000 N   0  0  0  0  0
    5.9674    0.8047    0.0000 C   0  0  0  0  0
    4.9889    0.5985    0.0000 C   0  0  0  0  0
    6.2781    1.7553    0.0000 C   0  0  0  0  0
    3.7321   -1.6567    0.0000 C   0  0  0  0  0
    4.6783   -0.3520    0.0000 C   0  0  0  0  0
    3.7321   -0.6567    0.0000 C   0  0  0  0  0
    5.2619   -1.1567    0.0000 C   0  0  0  0  0
    2.8660   -2.1567    0.0000 C   0  0  0  0  0
    2.8660   -0.1567    0.0000 C   0  0  0  0  0
    2.0000   -1.6567    0.0000 C   0  0  0  0  0
    2.0000   -0.6567    0.0000 C   0  0  0  0  0
    7.4492    2.5508    0.0000 H   0  0  0  0  0
    7.2420    0.1883    0.0000 H   0  0  0  0  0
    6.4427   -0.5289    0.0000 H   0  0  0  0  0
    4.8709   -2.5508    0.0000 H   0  0  0  0  0
    5.7748    0.2154    0.0000 H   0  0  0  0  0
    4.9684    1.2182    0.0000 H   0  0  0  0  0
    4.3751    0.6859    0.0000 H   0  0  0  0  0
    5.8819   -1.1567    0.0000 H   0  0  0  0  0
    2.8660   -2.7767    0.0000 H   0  0  0  0  0
    2.8660    0.4633    0.0000 H   0  0  0  0  0
    1.4631   -1.9667    0.0000 H   0  0  0  0  0
    1.4631   -0.3467    0.0000 H   0  0  0  0  0
  1  7  1  0  0  0
  1 16  1  0  0  0
  2  7  2  0  0  0
  5  3  1  1  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  8  1  0  0  0
  4 11  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 20  1  0  0  0
  6  9  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  8 10  1  0  0  0
  8 12  2  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 10 13  2  0  0  0
 11 23  1  0  0  0
 12 14  1  0  0  0
 12 24  1  0  0  0
 13 15  1  0  0  0
 13 25  1  0  0  0
 14 15  2  0  0  0
 14 26  1  0  0  0
 15 27  1  0  0  0
M  END
>  <ID>
785

>  <ID_CPDBAS_original>
1419

>  <Chemical name>
L-Tryptophan

>  <CAS_RN>
73-22-3

>  <TD50_Rat>
NP

$$$$
969516
 OpenBabel09110715422D

 47 48  0  0  0  0  0  0  0  0999 V2000
    8.9282    5.6550    0.0000 O   0  0  0  0  0
    2.8660   -4.8450    0.0000 O   0  0  0  0  0
   10.6603    4.6550    0.0000 O   0  0  0  0  0
    4.5981   -5.8450    0.0000 O   0  0  0  0  0
    5.4641    1.6550    0.0000 O   0  0  0  0  0
    4.5981    0.1550    0.0000 O   0  0  0  0  0
    6.3301    0.1550    0.0000 C   0  0  0  0  0
    2.0000   -4.3450    0.0000 C   0  0  0  0  0
    8.0622    6.1550    0.0000 C   0  0  0  0  0
    5.4641   -0.3450    0.0000 C   0  0  0  0  0
    6.3301    1.1550    0.0000 C   0  0  0  0  0
    5.4641   -1.3450    0.0000 C   0  0  0  0  0
    7.1962    1.6550    0.0000 C   0  0  0  0  0
    4.5981   -1.8450    0.0000 C   0  0  0  0  0
    7.1962    2.6550    0.0000 C   0  0  0  0  0
    3.7321   -4.3450    0.0000 C   0  0  0  0  0
    8.9282    4.6550    0.0000 C   0  0  0  0  0
    4.5981   -4.8450    0.0000 C   0  0  0  0  0
    9.7942    4.1550    0.0000 C   0  0  0  0  0
    4.5981   -2.8450    0.0000 C   0  0  0  0  0
    8.0622    3.1550    0.0000 C   0  0  0  0  0
    3.7321   -3.3450    0.0000 C   0  0  0  0  0
    8.0622    4.1550    0.0000 C   0  0  0  0  0
    9.7942    3.1550    0.0000 C   0  0  0  0  0
    5.4641   -4.3450    0.0000 C   0  0  0  0  0
    8.9282    2.6550    0.0000 C   0  0  0  0  0
    5.4641   -3.3450    0.0000 C   0  0  0  0  0
   11.1972    4.3450    0.0000 H   0  0  0  0  0
    5.1350   -6.1550    0.0000 H   0  0  0  0  0
    6.9407    0.2627    0.0000 H   0  0  0  0  0
    6.5422   -0.4276    0.0000 H   0  0  0  0  0
    2.3100   -3.8081    0.0000 H   0  0  0  0  0
    1.4631   -4.0350    0.0000 H   0  0  0  0  0
    7.7522    5.6181    0.0000 H   0  0  0  0  0
    7.5252    6.4650    0.0000 H   0  0  0  0  0
    8.3722    6.6919    0.0000 H   0  0  0  0  0
    1.6900   -4.8819    0.0000 H   0  0  0  0  0
    6.0010   -1.6550    0.0000 H   0  0  0  0  0
    7.7331    1.3450    0.0000 H   0  0  0  0  0
    4.0611   -1.5350    0.0000 H   0  0  0  0  0
    6.6592    2.9650    0.0000 H   0  0  0  0  0
    3.1951   -3.0350    0.0000 H   0  0  0  0  0
    7.5252    4.4650    0.0000 H   0  0  0  0  0
    6.0010   -4.6550    0.0000 H   0  0  0  0  0
   10.3312    2.8450    0.0000 H   0  0  0  0  0
    6.0010   -3.0350    0.0000 H   0  0  0  0  0
    8.9282    2.0350    0.0000 H   0  0  0  0  0
  1  9  1  0  0  0
  1 17  1  0  0  0
  2  8  1  0  0  0
  2 16  1  0  0  0
  3 19  1  0  0  0
  3 28  1  0  0  0
  4 18  1  0  0  0
  4 29  1  0  0  0
  5 11  2  0  0  0
  6 10  2  0  0  0
  7 10  1  0  0  0
  7 11  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  8 37  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 12  1  0  0  0
 11 13  1  0  0  0
 12 14  2  0  0  0
 12 38  1  0  0  0
 13 15  2  0  0  0
 13 39  1  0  0  0
 14 20  1  0  0  0
 14 40  1  0  0  0
 15 21  1  0  0  0
 15 41  1  0  0  0
 16 18  2  0  0  0
 16 22  1  0  0  0
 17 19  2  0  0  0
 17 23  1  0  0  0
 18 25  1  0  0  0
 19 24  1  0  0  0
 20 22  2  0  0  0
 20 27  1  0  0  0
 21 23  2  0  0  0
 21 26  1  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
 24 26  2  0  0  0
 24 45  1  0  0  0
 25 27  2  0  0  0
 25 44  1  0  0  0
 26 47  1  0  0  0
 27 46  1  0  0  0
M  END
>  <ID>
786

>  <ID_CPDBAS_original>
1421

>  <Chemical name>
Turmeric (>98% curcurmin)

>  <CAS_RN>
458-37-7

>  <TD50_Rat>
NP

$$$$
1174
 OpenBabel09110715422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.6900    0.0000 O   0  0  0  0  0
    5.4641   -0.6900    0.0000 O   0  0  0  0  0
    3.7321   -0.6900    0.0000 N   0  0  0  0  0
    2.8660    0.8100    0.0000 N   0  0  0  0  0
    2.8660   -0.1900    0.0000 C   0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  0  0  0
    3.7321    1.3100    0.0000 C   0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0
    3.7321   -1.3100    0.0000 H   0  0  0  0  0
    2.3291    1.1200    0.0000 H   0  0  0  0  0
    3.7321    1.9300    0.0000 H   0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0
  1  5  2  0  0  0
  2  6  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 10  1  0  0  0
  6  8  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8 12  1  0  0  0
M  END
>  <ID>
787

>  <ID_CPDBAS_original>
1424

>  <Chemical name>
Uracil

>  <CAS_RN>
66-22-8

>  <TD50_Rat>
671

$$$$
5639
 OpenBabel09110715422D

 57 59  0  0  0  0  0  0  0  0999 V2000
    4.5981   -2.5000    0.0000 O   0  0  0  0  0
   13.2583    0.5000    0.0000 O   0  0  0  0  0
   11.5263    3.5000    0.0000 O   0  0  0  0  0
    9.7942    0.5000    0.0000 N   0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0
   12.3923    2.0000    0.0000 N   0  0  0  0  0
   11.5263    0.5000    0.0000 N   0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0
   13.2583    2.5000    0.0000 C   0  0  0  0  0
   11.5263   -0.5000    0.0000 C   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0
   12.3923    1.0000    0.0000 C   0  0  0  0  0
   11.5263    2.5000    0.0000 C   0  0  0  0  0
   10.6603    1.0000    0.0000 C   0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0
   10.6603    2.0000    0.0000 C   0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0
    9.7942   -0.1200    0.0000 H   0  0  0  0  0
    8.5297    1.4749    0.0000 H   0  0  0  0  0
    9.3267    1.4749    0.0000 H   0  0  0  0  0
    6.7976    1.4749    0.0000 H   0  0  0  0  0
    7.5947    1.4749    0.0000 H   0  0  0  0  0
    8.4607    0.0251    0.0000 H   0  0  0  0  0
    7.6636    0.0251    0.0000 H   0  0  0  0  0
    3.9781   -3.5000    0.0000 H   0  0  0  0  0
    4.5981   -4.1200    0.0000 H   0  0  0  0  0
    5.2181   -3.5000    0.0000 H   0  0  0  0  0
   13.5683    1.9631    0.0000 H   0  0  0  0  0
   13.7953    2.8100    0.0000 H   0  0  0  0  0
   12.9483    3.0369    0.0000 H   0  0  0  0  0
   10.9063   -0.5000    0.0000 H   0  0  0  0  0
   12.1463   -0.5000    0.0000 H   0  0  0  0  0
   11.5263   -1.1200    0.0000 H   0  0  0  0  0
    6.5422   -1.0826    0.0000 H   0  0  0  0  0
    6.9407   -0.3923    0.0000 H   0  0  0  0  0
    5.8626    1.4749    0.0000 H   0  0  0  0  0
    5.0656    1.4749    0.0000 H   0  0  0  0  0
    5.0656   -1.4749    0.0000 H   0  0  0  0  0
    5.8626   -1.4749    0.0000 H   0  0  0  0  0
    4.3860    1.0826    0.0000 H   0  0  0  0  0
    3.9875    0.3923    0.0000 H   0  0  0  0  0
   10.1233    2.3100    0.0000 H   0  0  0  0  0
    2.8660   -3.1200    0.0000 H   0  0  0  0  0
    2.8660    0.1200    0.0000 H   0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0
  1 12  1  0  0  0
  1 22  1  0  0  0
  2 19  2  0  0  0
  3 20  2  0  0  0
  4  9  1  0  0  0
  4 21  1  0  0  0
  4 29  1  0  0  0
  5 10  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  6 23  1  0  0  0
  7 13  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8 14  1  0  0  0
  8 19  1  0  0  0
  8 21  1  0  0  0
  9 11  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 17  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 18  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 20 24  1  0  0  0
 21 24  2  0  0  0
 22 23  1  0  0  0
 22 25  2  0  0  0
 23 26  2  0  0  0
 24 53  1  0  0  0
 25 27  1  0  0  0
 25 54  1  0  0  0
 26 28  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
M  END
>  <ID>
788

>  <ID_CPDBAS_original>
1425

>  <Chemical name>
Urapidil

>  <CAS_RN>
34661-75-1

>  <TD50_Rat>
NP

$$$$
1176
 OpenBabel09110715422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.4030   -1.0600    0.0000 O   0  0  0  0  0
    4.2690    0.4400    0.0000 N   0  0  0  0  0
    2.5369    0.4400    0.0000 N   0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0
    4.8059    0.1300    0.0000 H   0  0  0  0  0
    4.2690    1.0600    0.0000 H   0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0
    2.5369    1.0600    0.0000 H   0  0  0  0  0
  1  4  2  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
M  END
>  <ID>
789

>  <ID_CPDBAS_original>
1426

>  <Chemical name>
Urea

>  <CAS_RN>
57-13-6

>  <TD50_Rat>
NP

$$$$
5641
 OpenBabel09110715422D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.4400    0.0000 O   0  0  0  0  0
    4.5981   -1.0600    0.0000 O   0  0  0  0  0
    5.4641    0.4400    0.0000 N   0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0
    6.0010    0.1300    0.0000 H   0  0  0  0  0
    5.4641    1.0600    0.0000 H   0  0  0  0  0
    2.4675   -0.5349    0.0000 H   0  0  0  0  0
    3.2646   -0.5349    0.0000 H   0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  6  1  0  0  0
  2  6  2  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
M  END
>  <ID>
790

>  <ID_CPDBAS_original>
1427

>  <Chemical name>
Urethane

>  <CAS_RN>
51-79-6

>  <TD50_Rat>
41.3

$$$$
241903
 OpenBabel09110715422D

117125  0  0  0  0  0  0  0  0999 V2000
    6.8102   -4.7905    0.0000 O   0  0  0  0  0
    8.8208   -3.5049    0.0000 O   0  0  0  0  0
    6.5287    0.3416    0.0000 O   0  0  0  0  0
    8.1801    1.6545    0.0000 O   0  0  0  0  0
    9.6625    4.7188    0.0000 O   0  0  0  0  0
    8.0777   -2.8358    0.0000 O   0  0  0  0  0
    8.0974   -5.9494    0.0000 O   0  0  0  0  0
    8.6130   -4.4830    0.0000 O   0  0  0  0  0
    5.2439    0.3865    0.0000 O   0  0  0  0  0
    6.8864    4.8732    0.0000 N   0  0  0  0  0
    4.3838   -2.5618    0.0000 N   0  0  0  0  0
    7.4632   -1.5612    0.0000 N   0  0  0  0  0
    4.6681    1.7181    0.0000 N   0  0  0  0  0
    9.1930    5.6017    0.0000 C   0  0  0  0  0
    5.8959   -4.5961    0.0000 C   0  0  0  0  0
    9.5640   -4.1740    0.0000 C   0  0  0  0  0
    7.6676    0.5016    0.0000 C   0  0  0  0  0
    9.1583    1.4466    0.0000 C   0  0  0  0  0
    8.4143   -1.2522    0.0000 C   0  0  0  0  0
    8.7235    6.4847    0.0000 C   0  0  0  0  0
    5.2268   -5.3393    0.0000 C   0  0  0  0  0
    6.4501   -6.4847    0.0000 C   0  0  0  0  0
    8.6631    4.7537    0.0000 C   0  0  0  0  0
    7.1266   -3.1448    0.0000 C   0  0  0  0  0
    5.5869   -3.6451    0.0000 C   0  0  0  0  0
    5.9235   -2.0615    0.0000 C   0  0  0  0  0
    6.2877    2.0568    0.0000 C   0  0  0  0  0
    6.5012   -3.8394    0.0000 C   0  0  0  0  0
    6.8378   -2.2558    0.0000 C   0  0  0  0  0
    5.2981   -2.7561    0.0000 C   0  0  0  0  0
    7.7687    3.2138    0.0000 C   0  0  0  0  0
    7.8080    5.3074    0.0000 C   0  0  0  0  0
    7.6295    4.2041    0.0000 C   0  0  0  0  0
    4.0949   -1.6728    0.0000 C   0  0  0  0  0
    5.8870    4.9081    0.0000 C   0  0  0  0  0
    8.6440    3.7351    0.0000 C   0  0  0  0  0
    7.2387    2.3658    0.0000 C   0  0  0  0  0
    5.5384   -1.0259    0.0000 C   0  0  0  0  0
    3.7583   -3.2564    0.0000 C   0  0  0  0  0
    5.0990    4.2925    0.0000 C   0  0  0  0  0
    7.1192   -5.7415    0.0000 C   0  0  0  0  0
    7.8698   -3.8139    0.0000 C   0  0  0  0  0
    5.9131    1.1296    0.0000 C   0  0  0  0  0
    4.9614   -4.3397    0.0000 C   0  0  0  0  0
    4.0472   -4.1454    0.0000 C   0  0  0  0  0
    5.3605    2.4314    0.0000 C   0  0  0  0  0
    7.5110    0.9114    0.0000 C   0  0  0  0  0
    7.1744   -0.6722    0.0000 C   0  0  0  0  0
    3.7750    2.1546    0.0000 C   0  0  0  0  0
    4.8910    3.3143    0.0000 C   0  0  0  0  0
    6.5967    1.1057    0.0000 C   0  0  0  0  0
    6.2601   -0.4779    0.0000 C   0  0  0  0  0
    3.9125    3.1392    0.0000 C   0  0  0  0  0
    7.7998    0.0224    0.0000 C   0  0  0  0  0
    5.9713    0.4111    0.0000 C   0  0  0  0  0
    2.8214    1.7512    0.0000 C   0  0  0  0  0
    3.1059    3.7885    0.0000 C   0  0  0  0  0
    2.0000    2.3817    0.0000 C   0  0  0  0  0
    2.1432    3.4072    0.0000 C   0  0  0  0  0
    9.9910    5.2446    0.0000 H   0  0  0  0  0
    8.4925   -2.3750    0.0000 H   0  0  0  0  0
    4.3572    1.1817    0.0000 H   0  0  0  0  0
    9.6816    5.9834    0.0000 H   0  0  0  0  0
    9.6537    5.1869    0.0000 H   0  0  0  0  0
    6.4433   -4.3050    0.0000 H   0  0  0  0  0
    6.2776   -5.0847    0.0000 H   0  0  0  0  0
    9.9788   -3.7133    0.0000 H   0  0  0  0  0
   10.0247   -4.5889    0.0000 H   0  0  0  0  0
    9.1491   -4.6348    0.0000 H   0  0  0  0  0
    7.5813    1.1156    0.0000 H   0  0  0  0  0
    8.2815    0.5879    0.0000 H   0  0  0  0  0
    7.7538   -0.1123    0.0000 H   0  0  0  0  0
    9.0294    0.8402    0.0000 H   0  0  0  0  0
    9.7647    1.3177    0.0000 H   0  0  0  0  0
    9.2872    2.0531    0.0000 H   0  0  0  0  0
    8.2227   -0.6625    0.0000 H   0  0  0  0  0
    9.0039   -1.0606    0.0000 H   0  0  0  0  0
    8.6059   -1.8418    0.0000 H   0  0  0  0  0
    8.4324    7.0321    0.0000 H   0  0  0  0  0
    9.2709    6.7757    0.0000 H   0  0  0  0  0
    8.1761    6.1936    0.0000 H   0  0  0  0  0
    4.7660   -4.9244    0.0000 H   0  0  0  0  0
    4.8119   -5.8000    0.0000 H   0  0  0  0  0
    5.6875   -5.7541    0.0000 H   0  0  0  0  0
    5.9893   -6.0698    0.0000 H   0  0  0  0  0
    6.0352   -6.9454    0.0000 H   0  0  0  0  0
    6.9108   -6.8995    0.0000 H   0  0  0  0  0
    7.1076   -3.9683    0.0000 H   0  0  0  0  0
    7.6203   -2.4221    0.0000 H   0  0  0  0  0
    5.0508   -1.9953    0.0000 H   0  0  0  0  0
    8.1926    3.8923    0.0000 H   0  0  0  0  0
    8.2351    5.7568    0.0000 H   0  0  0  0  0
    7.4449    5.8100    0.0000 H   0  0  0  0  0
    8.2424    4.1107    0.0000 H   0  0  0  0  0
    7.8948    4.7645    0.0000 H   0  0  0  0  0
    3.5125   -1.8853    0.0000 H   0  0  0  0  0
    3.8617   -1.0983    0.0000 H   0  0  0  0  0
    5.3812    5.2667    0.0000 H   0  0  0  0  0
    6.0854    5.4955    0.0000 H   0  0  0  0  0
    8.8576    3.1531    0.0000 H   0  0  0  0  0
    9.2554    3.8379    0.0000 H   0  0  0  0  0
    7.8367    2.2018    0.0000 H   0  0  0  0  0
    7.2532    1.7460    0.0000 H   0  0  0  0  0
    5.2972   -0.4547    0.0000 H   0  0  0  0  0
    6.1147   -0.7972    0.0000 H   0  0  0  0  0
    3.2109   -3.5475    0.0000 H   0  0  0  0  0
    3.3766   -2.7678    0.0000 H   0  0  0  0  0
    4.4810    4.2420    0.0000 H   0  0  0  0  0
    4.8734    4.8700    0.0000 H   0  0  0  0  0
    5.1530   -4.9294    0.0000 H   0  0  0  0  0
    3.6323   -4.6061    0.0000 H   0  0  0  0  0
    8.4063   -0.1065    0.0000 H   0  0  0  0  0
    5.3648    0.5400    0.0000 H   0  0  0  0  0
    2.7427    1.1362    0.0000 H   0  0  0  0  0
    3.1988    4.4015    0.0000 H   0  0  0  0  0
    1.4262    2.1467    0.0000 H   0  0  0  0  0
    1.6558    3.7903    0.0000 H   0  0  0  0  0
 28  1  1  6  0  0
  1 41  1  0  0  0
  2 16  1  0  0  0
  2 42  1  0  0  0
  3 17  1  0  0  0
  3 43  1  0  0  0
  4 18  1  0  0  0
  4 47  1  0  0  0
 23  5  1  1  0  0
  5 60  1  0  0  0
 24  6  1  6  0  0
  6 61  1  0  0  0
  7 41  2  0  0  0
  8 42  2  0  0  0
  9 43  2  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 10 35  1  0  0  0
 11 30  1  0  0  0
 11 34  1  0  0  0
 11 39  1  0  0  0
 12 19  1  0  0  0
 12 29  1  0  0  0
 12 48  1  0  0  0
 13 46  1  0  0  0
 13 49  1  0  0  0
 13 62  1  0  0  0
 14 20  1  0  0  0
 14 23  1  0  0  0
 14 63  1  0  0  0
 14 64  1  0  0  0
 15 21  1  0  0  0
 25 15  1  1  0  0
 15 65  1  0  0  0
 15 66  1  0  0  0
 16 67  1  0  0  0
 16 68  1  0  0  0
 16 69  1  0  0  0
 17 70  1  0  0  0
 17 71  1  0  0  0
 17 72  1  0  0  0
 18 73  1  0  0  0
 18 74  1  0  0  0
 18 75  1  0  0  0
 19 76  1  0  0  0
 19 77  1  0  0  0
 19 78  1  0  0  0
 20 79  1  0  0  0
 20 80  1  0  0  0
 20 81  1  0  0  0
 21 82  1  0  0  0
 21 83  1  0  0  0
 21 84  1  0  0  0
 22 41  1  0  0  0
 22 85  1  0  0  0
 22 86  1  0  0  0
 22 87  1  0  0  0
 23 32  1  0  0  0
 23 36  1  0  0  0
 24 28  1  0  0  0
 24 29  1  0  0  0
 24 42  1  0  0  0
 25 28  1  0  0  0
 25 30  1  0  0  0
 25 44  1  0  0  0
 26 29  1  0  0  0
 26 30  1  0  0  0
 26 38  1  6  0  0
 26 52  1  0  0  0
 27 37  1  0  0  0
 27 43  1  1  0  0
 27 46  1  0  0  0
 27 51  1  0  0  0
 28 88  1  0  0  0
 29 89  1  6  0  0
 30 90  1  1  0  0
 31 33  1  0  0  0
 31 36  1  0  0  0
 31 37  1  0  0  0
 31 91  1  1  0  0
 32 92  1  0  0  0
 32 93  1  0  0  0
 33 94  1  0  0  0
 33 95  1  0  0  0
 34 38  1  0  0  0
 34 96  1  0  0  0
 34 97  1  0  0  0
 35 40  1  0  0  0
 35 98  1  0  0  0
 35 99  1  0  0  0
 36100  1  0  0  0
 36101  1  0  0  0
 37102  1  0  0  0
 37103  1  0  0  0
 38104  1  0  0  0
 38105  1  0  0  0
 39 45  1  0  0  0
 39106  1  0  0  0
 39107  1  0  0  0
 40 50  1  0  0  0
 40108  1  0  0  0
 40109  1  0  0  0
 44 45  2  0  0  0
 44110  1  0  0  0
 45111  1  0  0  0
 46 50  2  0  0  0
 47 51  2  0  0  0
 47 54  1  0  0  0
 48 52  1  0  0  0
 48 54  2  0  0  0
 49 53  1  0  0  0
 49 56  2  0  0  0
 50 53  1  0  0  0
 51 55  1  0  0  0
 52 55  2  0  0  0
 53 57  2  0  0  0
 54112  1  0  0  0
 55113  1  0  0  0
 56 58  1  0  0  0
 56114  1  0  0  0
 57 59  1  0  0  0
 57115  1  0  0  0
 58 59  2  0  0  0
 58116  1  0  0  0
 59117  1  0  0  0
M  END
>  <ID>
791

>  <ID_CPDBAS_original>
1430

>  <Chemical name>
Vinblastine

>  <CAS_RN>
865-21-4

>  <TD50_Rat>
NP

$$$$
7904
 OpenBabel09110715422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.7321    0.7500    0.0000 O   0  0  0  0  0
    2.8660   -0.7500    0.0000 O   0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0
    4.5981   -0.3700    0.0000 H   0  0  0  0  0
    6.0010    0.4400    0.0000 H   0  0  0  0  0
    5.4641    1.3700    0.0000 H   0  0  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  6 12  1  0  0  0
M  END
>  <ID>
792

>  <ID_CPDBAS_original>
1431

>  <Chemical name>
Vinyl acetate

>  <CAS_RN>
108-05-4

>  <TD50_Rat>
341

$$$$
11641
 OpenBabel09110715422D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 Br  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0
    4.2690   -0.0600    0.0000 H   0  0  0  0  0
    3.7321    0.8700    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
M  END
>  <ID>
793

>  <ID_CPDBAS_original>
1432

>  <Chemical name>
Vinyl bromide

>  <CAS_RN>
593-60-2

>  <TD50_Rat>
18.5

$$$$
6338
 OpenBabel09110715422D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 Cl  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0
    4.2690   -0.0600    0.0000 H   0  0  0  0  0
    3.7321    0.8700    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
M  END
>  <ID>
794

>  <ID_CPDBAS_original>
1434

>  <Chemical name>
Ethene, chloro-

>  <CAS_RN>
75-01-4

>  <TD50_Rat>
6.11

$$$$
6339
 OpenBabel09110715422D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 F   0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0
    4.2690   -0.0600    0.0000 H   0  0  0  0  0
    3.7321    0.8700    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
M  END
>  <ID>
795

>  <ID_CPDBAS_original>
1435

>  <Chemical name>
Ethene, fluoro-

>  <CAS_RN>
75-02-5

>  <TD50_Rat>
20

$$$$
6369
 OpenBabel09110715422D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.7500    0.0000 F   0  0  0  0  0
    2.8660   -0.7500    0.0000 F   0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0
    4.2690    0.4400    0.0000 H   0  0  0  0  0
    3.7321    1.3700    0.0000 H   0  0  0  0  0
  1  3  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
M  END
>  <ID>
796

>  <ID_CPDBAS_original>
1439

>  <Chemical name>
Vinylidene fluoride

>  <CAS_RN>
75-38-7

>  <TD50_Rat>
NP

$$$$
6917
 OpenBabel09110715422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.6261    0.2593    0.0000 O   0  0  0  0  0
    2.8660   -0.0194    0.0000 N   0  0  0  0  0
    2.0570    0.5684    0.0000 C   0  0  0  0  0
    2.3660    1.5194    0.0000 C   0  0  0  0  0
    3.3660    1.5194    0.0000 C   0  0  0  0  0
    2.8660   -1.0194    0.0000 C   0  0  0  0  0
    2.0000   -1.5194    0.0000 C   0  0  0  0  0
    3.6750    0.5684    0.0000 C   0  0  0  0  0
    1.7470    0.0314    0.0000 H   0  0  0  0  0
    1.4906    0.8205    0.0000 H   0  0  0  0  0
    2.4308    2.1360    0.0000 H   0  0  0  0  0
    1.7596    1.6483    0.0000 H   0  0  0  0  0
    3.9725    1.6483    0.0000 H   0  0  0  0  0
    3.3012    2.1360    0.0000 H   0  0  0  0  0
    3.4030   -1.3294    0.0000 H   0  0  0  0  0
    1.4631   -1.2094    0.0000 H   0  0  0  0  0
    2.0000   -2.1394    0.0000 H   0  0  0  0  0
  1  8  2  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  8  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6  7  2  0  0  0
  6 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
M  END
>  <ID>
797

>  <ID_CPDBAS_original>
1440

>  <Chemical name>
2-Pyrrolidinone, 1-ethenyl-

>  <CAS_RN>
88-12-0

>  <TD50_Rat>
12

$$$$
444020
 OpenBabel09110715422D

 39 39  0  0  0  0  0  0  0  0999 V2000
    8.5991   -0.5465    0.0000 O   0  0  0  0  0
    7.7331    0.9535    0.0000 O   0  0  0  0  0
    5.7690    1.8195    0.0000 O   0  0  0  0  0
    3.7690    1.8195    0.0000 O   0  0  0  0  0
    2.5369    0.9535    0.0000 O   0  0  0  0  0
    2.5369   -1.0465    0.0000 O   0  0  0  0  0
    4.2690   -2.0465    0.0000 O   0  0  0  0  0
    6.0010   -1.0465    0.0000 N   0  0  0  0  0
    6.8671   -0.5465    0.0000 C   0  0  0  0  0
    7.7331   -1.0465    0.0000 C   0  0  0  0  0
    6.8671    0.4535    0.0000 C   0  0  0  0  0
    4.7690    1.8195    0.0000 C   0  0  0  0  0
    4.2690    0.9535    0.0000 C   0  0  0  0  0
    3.4030    0.4535    0.0000 C   0  0  0  0  0
    3.4030   -0.5465    0.0000 C   0  0  0  0  0
    4.2690   -1.0465    0.0000 C   0  0  0  0  0
    5.1350   -0.5465    0.0000 C   0  0  0  0  0
    5.1350    0.4535    0.0000 C   0  0  0  0  0
    7.7331    1.5735    0.0000 H   0  0  0  0  0
    9.1360   -0.8565    0.0000 H   0  0  0  0  0
    6.0790    2.3565    0.0000 H   0  0  0  0  0
    4.0790    2.3565    0.0000 H   0  0  0  0  0
    2.0000    0.6435    0.0000 H   0  0  0  0  0
    2.5369   -1.6665    0.0000 H   0  0  0  0  0
    3.7321   -2.3565    0.0000 H   0  0  0  0  0
    6.0010   -1.6665    0.0000 H   0  0  0  0  0
    6.3301   -0.2365    0.0000 H   0  0  0  0  0
    6.2565    0.3459    0.0000 H   0  0  0  0  0
    6.6550    1.0361    0.0000 H   0  0  0  0  0
    8.1316   -1.5214    0.0000 H   0  0  0  0  0
    7.3346   -1.5214    0.0000 H   0  0  0  0  0
    4.8766    2.4301    0.0000 H   0  0  0  0  0
    4.1864    2.0316    0.0000 H   0  0  0  0  0
    3.4030    1.0735    0.0000 H   0  0  0  0  0
    3.4030   -1.1665    0.0000 H   0  0  0  0  0
    4.8059   -1.3565    0.0000 H   0  0  0  0  0
    5.1350   -1.1665    0.0000 H   0  0  0  0  0
    5.3471    1.0361    0.0000 H   0  0  0  0  0
    5.7456    0.3459    0.0000 H   0  0  0  0  0
  1 10  1  0  0  0
  1 20  1  0  0  0
  2 11  1  0  0  0
  2 19  1  0  0  0
  3 12  1  0  0  0
  3 21  1  0  0  0
 13  4  1  6  0  0
  4 22  1  0  0  0
 14  5  1  6  0  0
  5 23  1  0  0  0
 15  6  1  1  0  0
  6 24  1  0  0  0
 16  7  1  6  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
 17  8  1  6  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 27  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
M  END
>  <ID>
798

>  <ID_CPDBAS_original>
1442

>  <Chemical name>
Voglibose

>  <CAS_RN>
83480-29-9

>  <TD50_Rat>
NP

$$$$
5372015
 OpenBabel09110715422D

 35 36  0  0  0  0  0  0  0  0999 V2000
    6.3301    3.0000    0.0000 O   0  0  0  0  0
    5.4641   -2.5000    0.0000 O   0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0
    4.5981    3.0000    0.0000 N   0  0  0  0  0
    3.7321   -1.5000    0.0000 N   0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0
    3.7321   -2.5000    0.0000 C   0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0
    3.7321    1.5000    0.0000 C   0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0
    3.7321   -4.5000    0.0000 C   0  0  0  0  0
    5.1350   -1.3100    0.0000 H   0  0  0  0  0
    4.0611    3.3100    0.0000 H   0  0  0  0  0
    6.0841    4.5000    0.0000 H   0  0  0  0  0
    5.4641    5.1200    0.0000 H   0  0  0  0  0
    4.8441    4.5000    0.0000 H   0  0  0  0  0
    1.6900   -3.9631    0.0000 H   0  0  0  0  0
    2.3100   -5.0369    0.0000 H   0  0  0  0  0
    1.4631   -4.8100    0.0000 H   0  0  0  0  0
    3.1951    0.1900    0.0000 H   0  0  0  0  0
    6.0010    0.1900    0.0000 H   0  0  0  0  0
    3.1951    1.8100    0.0000 H   0  0  0  0  0
    6.0010    1.8100    0.0000 H   0  0  0  0  0
    2.3291   -2.6900    0.0000 H   0  0  0  0  0
    5.1350   -4.3100    0.0000 H   0  0  0  0  0
    3.7321   -5.1200    0.0000 H   0  0  0  0  0
  1  8  2  0  0  0
  2  9  2  0  0  0
  3  5  1  0  0  0
  3 11  1  0  0  0
  3 21  1  0  0  0
  4  8  1  0  0  0
  4 12  1  0  0  0
  4 22  1  0  0  0
  5 10  2  0  0  0
  6  8  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7 13  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
 10 18  1  0  0  0
 11 14  1  0  0  0
 11 15  2  0  0  0
 12 16  2  0  0  0
 12 17  1  0  0  0
 13 18  2  0  0  0
 13 20  1  0  0  0
 14 17  2  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 16 32  1  0  0  0
 17 31  1  0  0  0
 18 33  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 20 35  1  0  0  0
M  END
>  <ID>
799

>  <ID_CPDBAS_original>
1450

>  <Chemical name>
C.I. Disperse yellow 3

>  <CAS_RN>
2832-40-8

>  <TD50_Rat>
380

$$$$
186342
 OpenBabel09110715422D

 70 73  0  0  0  0  0  0  0  0999 V2000
    8.0622    2.5000    0.0000 Cl  0  0  0  0  0
    4.5981   -2.5000    0.0000 Cl  0  0  0  0  0
    3.7321    5.0000    0.0000 O   0  0  0  0  0
    8.9282   -5.0000    0.0000 O   0  0  0  0  0
    7.1962    5.0000    0.0000 O   0  0  0  0  0
    5.4641   -5.0000    0.0000 O   0  0  0  0  0
    4.5981    6.5000    0.0000 N   0  0  0  0  0
    8.0622   -6.5000    0.0000 N   0  0  0  0  0
    5.4641    4.0000    0.0000 N   0  0  0  0  0
    7.1962   -4.0000    0.0000 N   0  0  0  0  0
    6.3301    3.5000    0.0000 N   0  0  0  0  0
    6.3301   -3.5000    0.0000 N   0  0  0  0  0
    5.4641    5.0000    0.0000 C   0  0  0  0  0
    7.1962   -5.0000    0.0000 C   0  0  0  0  0
    6.3301   -6.5000    0.0000 C   0  0  0  0  0
    6.3301    6.5000    0.0000 C   0  0  0  0  0
    4.5981    5.5000    0.0000 C   0  0  0  0  0
    8.0622   -5.5000    0.0000 C   0  0  0  0  0
    6.3301    5.5000    0.0000 C   0  0  0  0  0
    6.3301   -5.5000    0.0000 C   0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0
    3.7321    7.0000    0.0000 C   0  0  0  0  0
    8.9282   -7.0000    0.0000 C   0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0
    9.7942   -6.5000    0.0000 C   0  0  0  0  0
    8.9282   -8.0000    0.0000 C   0  0  0  0  0
    3.7321    8.0000    0.0000 C   0  0  0  0  0
    2.8660    6.5000    0.0000 C   0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0
    2.8660    8.5000    0.0000 C   0  0  0  0  0
    2.0000    7.0000    0.0000 C   0  0  0  0  0
    9.7942   -8.5000    0.0000 C   0  0  0  0  0
   10.6603   -7.0000    0.0000 C   0  0  0  0  0
    2.0000    8.0000    0.0000 C   0  0  0  0  0
   10.6603   -8.0000    0.0000 C   0  0  0  0  0
    5.1350    6.8100    0.0000 H   0  0  0  0  0
    7.5252   -6.8100    0.0000 H   0  0  0  0  0
    6.0010    4.6900    0.0000 H   0  0  0  0  0
    6.6592   -4.6900    0.0000 H   0  0  0  0  0
    5.7101   -6.5000    0.0000 H   0  0  0  0  0
    6.3301   -7.1200    0.0000 H   0  0  0  0  0
    6.9501   -6.5000    0.0000 H   0  0  0  0  0
    6.9501    6.5000    0.0000 H   0  0  0  0  0
    6.3301    7.1200    0.0000 H   0  0  0  0  0
    5.7101    6.5000    0.0000 H   0  0  0  0  0
    7.7331    0.6900    0.0000 H   0  0  0  0  0
    4.9272   -0.6900    0.0000 H   0  0  0  0  0
    9.7942   -5.8800    0.0000 H   0  0  0  0  0
    8.3913   -8.3100    0.0000 H   0  0  0  0  0
    2.8660    5.8800    0.0000 H   0  0  0  0  0
    4.2690    8.3100    0.0000 H   0  0  0  0  0
    4.9272    2.3100    0.0000 H   0  0  0  0  0
    7.7331   -2.3100    0.0000 H   0  0  0  0  0
    4.9272    0.6900    0.0000 H   0  0  0  0  0
    7.7331   -0.6900    0.0000 H   0  0  0  0  0
    2.8660    9.1200    0.0000 H   0  0  0  0  0
    1.4631    6.6900    0.0000 H   0  0  0  0  0
    9.7942   -9.1200    0.0000 H   0  0  0  0  0
   11.1972   -6.6900    0.0000 H   0  0  0  0  0
    1.4631    8.3100    0.0000 H   0  0  0  0  0
   11.1972   -8.3100    0.0000 H   0  0  0  0  0
  1 21  1  0  0  0
  2 22  1  0  0  0
  3 17  2  0  0  0
  4 18  2  0  0  0
  5 19  2  0  0  0
  6 20  2  0  0  0
  7 17  1  0  0  0
  7 23  1  0  0  0
  7 45  1  0  0  0
  8 18  1  0  0  0
  8 24  1  0  0  0
  8 46  1  0  0  0
  9 11  2  0  0  0
  9 13  1  0  0  0
 10 12  2  0  0  0
 10 14  1  0  0  0
 11 26  1  0  0  0
 12 25  1  0  0  0
 13 17  1  0  0  0
 13 19  1  0  0  0
 13 47  1  0  0  0
 14 18  1  0  0  0
 14 20  1  0  0  0
 14 48  1  0  0  0
 15 20  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 19  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 21 26  2  0  0  0
 21 29  1  0  0  0
 22 25  2  0  0  0
 22 30  1  0  0  0
 23 33  1  0  0  0
 23 34  2  0  0  0
 24 31  2  0  0  0
 24 32  1  0  0  0
 25 36  1  0  0  0
 26 35  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 27 38  1  0  0  0
 28 30  2  0  0  0
 28 37  1  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
 31 42  1  0  0  0
 31 57  1  0  0  0
 32 41  2  0  0  0
 32 58  1  0  0  0
 33 39  2  0  0  0
 33 60  1  0  0  0
 34 40  1  0  0  0
 34 59  1  0  0  0
 35 38  2  0  0  0
 35 61  1  0  0  0
 36 37  2  0  0  0
 36 62  1  0  0  0
 37 64  1  0  0  0
 38 63  1  0  0  0
 39 43  1  0  0  0
 39 65  1  0  0  0
 40 43  2  0  0  0
 40 66  1  0  0  0
 41 44  1  0  0  0
 41 67  1  0  0  0
 42 44  2  0  0  0
 42 68  1  0  0  0
 43 69  1  0  0  0
 44 70  1  0  0  0
M  END
>  <ID>
800

>  <ID_CPDBAS_original>
1451

>  <Chemical name>
Diarylanilide yellow

>  <CAS_RN>
6358-85-6

>  <TD50_Rat>
NP

$$$$
22288
 OpenBabel09110715422D

 76 79  0  0  0  0  0  0  0  0999 V2000
    3.7321   -5.5000    0.0000 Cl  0  0  0  0  0
   10.6603    5.5000    0.0000 Cl  0  0  0  0  0
    2.0000   -8.5000    0.0000 Cl  0  0  0  0  0
   12.3923    8.5000    0.0000 Cl  0  0  0  0  0
    5.4641   -3.5000    0.0000 O   0  0  0  0  0
    8.9282    3.5000    0.0000 O   0  0  0  0  0
    6.3301    5.0000    0.0000 O   0  0  0  0  0
    8.0622   -5.0000    0.0000 O   0  0  0  0  0
    7.1962   -3.5000    0.0000 N   0  0  0  0  0
    7.1962    3.5000    0.0000 N   0  0  0  0  0
    5.4641   -5.5000    0.0000 N   0  0  0  0  0
    8.9282    5.5000    0.0000 N   0  0  0  0  0
    5.4641   -6.5000    0.0000 N   0  0  0  0  0
    8.9282    6.5000    0.0000 N   0  0  0  0  0
    6.3301   -5.0000    0.0000 C   0  0  0  0  0
    8.0622    5.0000    0.0000 C   0  0  0  0  0
    7.1962   -6.5000    0.0000 C   0  0  0  0  0
    7.1962    6.5000    0.0000 C   0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0
    6.3301   -4.0000    0.0000 C   0  0  0  0  0
    7.1962    5.5000    0.0000 C   0  0  0  0  0
    7.1962   -5.5000    0.0000 C   0  0  0  0  0
   10.6603    6.5000    0.0000 C   0  0  0  0  0
    3.7321   -6.5000    0.0000 C   0  0  0  0  0
   11.5263    8.0000    0.0000 C   0  0  0  0  0
    2.8660   -8.0000    0.0000 C   0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0
    9.7942    7.0000    0.0000 C   0  0  0  0  0
    4.5981   -7.0000    0.0000 C   0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -7.0000    0.0000 C   0  0  0  0  0
   11.5263    7.0000    0.0000 C   0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0
    3.7321   -8.5000    0.0000 C   0  0  0  0  0
   10.6603    8.5000    0.0000 C   0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0
    4.5981   -8.0000    0.0000 C   0  0  0  0  0
    9.7942    8.0000    0.0000 C   0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0
    7.7331   -3.8100    0.0000 H   0  0  0  0  0
    6.6592    3.8100    0.0000 H   0  0  0  0  0
    5.7932   -4.6900    0.0000 H   0  0  0  0  0
    8.0622    5.6200    0.0000 H   0  0  0  0  0
    7.8162    6.5000    0.0000 H   0  0  0  0  0
    7.1962    7.1200    0.0000 H   0  0  0  0  0
    6.5762    6.5000    0.0000 H   0  0  0  0  0
    6.5762   -6.5000    0.0000 H   0  0  0  0  0
    7.1962   -7.1200    0.0000 H   0  0  0  0  0
    7.8162   -6.5000    0.0000 H   0  0  0  0  0
    5.7741    3.0369    0.0000 H   0  0  0  0  0
    4.9272    2.8100    0.0000 H   0  0  0  0  0
    9.2382   -1.9631    0.0000 H   0  0  0  0  0
    9.4651   -2.8100    0.0000 H   0  0  0  0  0
    8.6182   -3.0369    0.0000 H   0  0  0  0  0
    5.1541    1.9631    0.0000 H   0  0  0  0  0
   12.0632    6.6900    0.0000 H   0  0  0  0  0
    2.3291   -6.6900    0.0000 H   0  0  0  0  0
    5.7932    0.6900    0.0000 H   0  0  0  0  0
    8.5991   -0.6900    0.0000 H   0  0  0  0  0
   10.6603    9.1200    0.0000 H   0  0  0  0  0
    3.7321   -9.1200    0.0000 H   0  0  0  0  0
    8.5991    2.3100    0.0000 H   0  0  0  0  0
    5.7932   -2.3100    0.0000 H   0  0  0  0  0
    9.2573    8.3100    0.0000 H   0  0  0  0  0
    5.1350   -8.3100    0.0000 H   0  0  0  0  0
    8.5991    0.6900    0.0000 H   0  0  0  0  0
    5.7932   -0.6900    0.0000 H   0  0  0  0  0
  1 26  1  0  0  0
  2 25  1  0  0  0
  3 28  1  0  0  0
  4 27  1  0  0  0
  5 22  2  0  0  0
  6 21  2  0  0  0
  7 23  2  0  0  0
  8 24  2  0  0  0
  9 22  1  0  0  0
  9 30  1  0  0  0
  9 49  1  0  0  0
 10 21  1  0  0  0
 10 29  1  0  0  0
 10 50  1  0  0  0
 11 13  2  0  0  0
 11 15  1  0  0  0
 12 14  2  0  0  0
 12 16  1  0  0  0
 13 32  1  0  0  0
 14 31  1  0  0  0
 15 22  1  0  0  0
 15 24  1  0  0  0
 15 51  1  0  0  0
 16 21  1  0  0  0
 16 23  1  0  0  0
 16 52  1  0  0  0
 17 24  1  0  0  0
 17 56  1  0  0  0
 17 57  1  0  0  0
 17 58  1  0  0  0
 18 23  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 34  1  0  0  0
 19 59  1  0  0  0
 19 60  1  0  0  0
 19 64  1  0  0  0
 20 33  1  0  0  0
 20 61  1  0  0  0
 20 62  1  0  0  0
 20 63  1  0  0  0
 25 31  2  0  0  0
 25 38  1  0  0  0
 26 32  2  0  0  0
 26 37  1  0  0  0
 27 38  2  0  0  0
 27 42  1  0  0  0
 28 37  2  0  0  0
 28 41  1  0  0  0
 29 34  2  0  0  0
 29 44  1  0  0  0
 30 33  2  0  0  0
 30 43  1  0  0  0
 31 46  1  0  0  0
 32 45  1  0  0  0
 33 39  1  0  0  0
 34 40  1  0  0  0
 35 36  1  0  0  0
 35 39  2  0  0  0
 35 47  1  0  0  0
 36 40  2  0  0  0
 36 48  1  0  0  0
 37 66  1  0  0  0
 38 65  1  0  0  0
 39 68  1  0  0  0
 40 67  1  0  0  0
 41 45  2  0  0  0
 41 70  1  0  0  0
 42 46  2  0  0  0
 42 69  1  0  0  0
 43 47  2  0  0  0
 43 72  1  0  0  0
 44 48  2  0  0  0
 44 71  1  0  0  0
 45 74  1  0  0  0
 46 73  1  0  0  0
 47 76  1  0  0  0
 48 75  1  0  0  0
M  END
>  <ID>
801

>  <ID_CPDBAS_original>
1452

>  <Chemical name>
C.I. pigment yellow 16

>  <CAS_RN>
5979-28-2

>  <TD50_Rat>
NP

$$$$
21733
 OpenBabel09110715422D

 86 89  0  0  0  0  0  0  0  0999 V2000
   19.3205    2.5000    0.0000 Cl  0  0  0  0  0
    4.5981   -6.0000    0.0000 Cl  0  0  0  0  0
   10.6603    5.5000    0.0000 Cl  0  0  0  0  0
    6.3301    3.0000    0.0000 Cl  0  0  0  0  0
   15.8564    2.5000    0.0000 O   0  0  0  0  0
    2.8660   -3.0000    0.0000 O   0  0  0  0  0
    6.3301   -5.0000    0.0000 O   0  0  0  0  0
   19.3205    4.5000    0.0000 O   0  0  0  0  0
    6.3301   -2.0000    0.0000 O   0  0  0  0  0
   14.9904    3.0000    0.0000 O   0  0  0  0  0
   13.2583    6.0000    0.0000 O   0  0  0  0  0
    3.7321   -0.5000    0.0000 O   0  0  0  0  0
   15.8564    4.5000    0.0000 N   0  0  0  0  0
    4.5981   -2.0000    0.0000 N   0  0  0  0  0
   13.2583    4.0000    0.0000 N   0  0  0  0  0
    6.3301   -0.0000    0.0000 N   0  0  0  0  0
   12.3923    4.5000    0.0000 N   0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  0  0  0
   14.1244    4.5000    0.0000 C   0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0
   15.8564    1.5000    0.0000 C   0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0
   19.3205    5.5000    0.0000 C   0  0  0  0  0
    7.1962   -4.5000    0.0000 C   0  0  0  0  0
   14.9904    6.0000    0.0000 C   0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0
   14.9904    4.0000    0.0000 C   0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0
   14.1244    5.5000    0.0000 C   0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0
   18.4545    3.0000    0.0000 C   0  0  0  0  0
    4.5981   -5.0000    0.0000 C   0  0  0  0  0
   10.6603    4.5000    0.0000 C   0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0
   16.7224    3.0000    0.0000 C   0  0  0  0  0
    3.7321   -3.5000    0.0000 C   0  0  0  0  0
   18.4545    4.0000    0.0000 C   0  0  0  0  0
    5.4641   -4.5000    0.0000 C   0  0  0  0  0
   16.7224    4.0000    0.0000 C   0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0
   11.5263    4.0000    0.0000 C   0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0
    8.9282    2.5000    0.0000 C   0  0  0  0  0
    9.7942    3.0000    0.0000 C   0  0  0  0  0
   17.5885    2.5000    0.0000 C   0  0  0  0  0
    3.7321   -4.5000    0.0000 C   0  0  0  0  0
   17.5885    4.5000    0.0000 C   0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0
    9.7942    4.0000    0.0000 C   0  0  0  0  0
    8.0622    3.0000    0.0000 C   0  0  0  0  0
   11.5263    3.0000    0.0000 C   0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0
   10.6603    2.5000    0.0000 C   0  0  0  0  0
    8.9282    1.5000    0.0000 C   0  0  0  0  0
   15.8564    5.1200    0.0000 H   0  0  0  0  0
    4.0611   -1.6900    0.0000 H   0  0  0  0  0
   13.5874    4.8100    0.0000 H   0  0  0  0  0
    5.4641    0.1200    0.0000 H   0  0  0  0  0
    1.6900   -2.9631    0.0000 H   0  0  0  0  0
    1.4631   -3.8100    0.0000 H   0  0  0  0  0
    2.3100   -4.0369    0.0000 H   0  0  0  0  0
   15.2364    1.5000    0.0000 H   0  0  0  0  0
   15.8564    0.8800    0.0000 H   0  0  0  0  0
   16.4764    1.5000    0.0000 H   0  0  0  0  0
    7.5062   -5.0369    0.0000 H   0  0  0  0  0
    7.7331   -4.1900    0.0000 H   0  0  0  0  0
    6.8862   -3.9631    0.0000 H   0  0  0  0  0
   19.9405    5.5000    0.0000 H   0  0  0  0  0
   19.3205    6.1200    0.0000 H   0  0  0  0  0
   18.7005    5.5000    0.0000 H   0  0  0  0  0
    5.2181    1.0000    0.0000 H   0  0  0  0  0
    4.5981    1.6200    0.0000 H   0  0  0  0  0
   14.6804    6.5369    0.0000 H   0  0  0  0  0
   15.5273    6.3100    0.0000 H   0  0  0  0  0
   15.3004    5.4631    0.0000 H   0  0  0  0  0
    3.9781    1.0000    0.0000 H   0  0  0  0  0
    3.1951   -4.8100    0.0000 H   0  0  0  0  0
   17.5885    1.8800    0.0000 H   0  0  0  0  0
    6.0010   -3.1900    0.0000 H   0  0  0  0  0
   17.5885    5.1200    0.0000 H   0  0  0  0  0
    8.0622    3.6200    0.0000 H   0  0  0  0  0
    9.2573    4.3100    0.0000 H   0  0  0  0  0
    8.0622    0.3800    0.0000 H   0  0  0  0  0
   12.0632    2.6900    0.0000 H   0  0  0  0  0
    9.4651    1.1900    0.0000 H   0  0  0  0  0
   10.6603    1.8800    0.0000 H   0  0  0  0  0
  1 31  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  4 34  1  0  0  0
  5 21  1  0  0  0
  5 35  1  0  0  0
  6 22  1  0  0  0
  6 36  1  0  0  0
  7 24  1  0  0  0
  7 38  1  0  0  0
  8 23  1  0  0  0
  8 37  1  0  0  0
  9 28  2  0  0  0
 10 27  2  0  0  0
 11 29  2  0  0  0
 12 30  2  0  0  0
 13 27  1  0  0  0
 13 39  1  0  0  0
 13 55  1  0  0  0
 14 28  1  0  0  0
 14 40  1  0  0  0
 14 56  1  0  0  0
 15 17  2  0  0  0
 15 19  1  0  0  0
 16 18  2  0  0  0
 16 20  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 19 27  1  0  0  0
 19 29  1  0  0  0
 19 57  1  0  0  0
 20 28  1  0  0  0
 20 30  1  0  0  0
 20 58  1  0  0  0
 21 62  1  0  0  0
 21 63  1  0  0  0
 21 64  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 22 61  1  0  0  0
 23 68  1  0  0  0
 23 69  1  0  0  0
 23 70  1  0  0  0
 24 65  1  0  0  0
 24 66  1  0  0  0
 24 67  1  0  0  0
 25 29  1  0  0  0
 25 73  1  0  0  0
 25 74  1  0  0  0
 25 75  1  0  0  0
 26 30  1  0  0  0
 26 71  1  0  0  0
 26 72  1  0  0  0
 26 76  1  0  0  0
 31 37  2  0  0  0
 31 45  1  0  0  0
 32 38  2  0  0  0
 32 46  1  0  0  0
 33 41  2  0  0  0
 33 49  1  0  0  0
 34 42  2  0  0  0
 34 50  1  0  0  0
 35 39  1  0  0  0
 35 45  2  0  0  0
 36 40  1  0  0  0
 36 46  2  0  0  0
 37 47  1  0  0  0
 38 48  1  0  0  0
 39 47  2  0  0  0
 40 48  2  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 43 44  1  0  0  0
 43 50  2  0  0  0
 43 54  1  0  0  0
 44 49  2  0  0  0
 44 53  1  0  0  0
 45 78  1  0  0  0
 46 77  1  0  0  0
 47 80  1  0  0  0
 48 79  1  0  0  0
 49 82  1  0  0  0
 50 81  1  0  0  0
 51 53  2  0  0  0
 51 84  1  0  0  0
 52 54  2  0  0  0
 52 83  1  0  0  0
 53 86  1  0  0  0
 54 85  1  0  0  0
M  END
>  <ID>
802

>  <ID_CPDBAS_original>
1453

>  <Chemical name>
Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo-

>  <CAS_RN>
5567-15-7

>  <TD50_Rat>
NP

$$$$
31412
 OpenBabel09110715422D

 38 43  0  0  0  0  0  0  0  0999 V2000
    2.0000   -2.4719    0.0000 O   0  0  0  0  0
    5.5885    2.6651    0.0000 O   0  0  0  0  0
    2.8717   -1.9819    0.0000 C   0  0  0  0  0
    4.7225    2.1651    0.0000 C   0  0  0  0  0
    3.8565    2.6651    0.0000 C   0  0  0  0  0
    3.8072   -2.5317    0.0000 C   0  0  0  0  0
    2.9745   -0.9042    0.0000 C   0  0  0  0  0
    4.7225    1.1651    0.0000 C   0  0  0  0  0
    2.9904    2.1651    0.0000 C   0  0  0  0  0
    4.7468   -1.9892    0.0000 C   0  0  0  0  0
    2.9904    1.1651    0.0000 C   0  0  0  0  0
    4.7384   -0.9042    0.0000 C   0  0  0  0  0
    3.8404   -0.3765    0.0000 C   0  0  0  0  0
    3.8565    0.6651    0.0000 C   0  0  0  0  0
    2.0724   -0.3834    0.0000 C   0  0  0  0  0
    5.6325    0.6582    0.0000 C   0  0  0  0  0
    3.8725    3.7066    0.0000 C   0  0  0  0  0
    3.7897   -3.6617    0.0000 C   0  0  0  0  0
    2.0804    0.6582    0.0000 C   0  0  0  0  0
    5.6405   -0.3834    0.0000 C   0  0  0  0  0
    5.7342   -2.5391    0.0000 C   0  0  0  0  0
    2.0804    2.6719    0.0000 C   0  0  0  0  0
    4.7641   -4.2343    0.0000 C   0  0  0  0  0
    2.9745    4.2343    0.0000 C   0  0  0  0  0
    5.7429   -3.6692    0.0000 C   0  0  0  0  0
    2.0724    3.7135    0.0000 C   0  0  0  0  0
    1.5343   -0.6913    0.0000 H   0  0  0  0  0
    6.1658    0.9744    0.0000 H   0  0  0  0  0
    4.4130    4.0103    0.0000 H   0  0  0  0  0
    3.2493   -3.9655    0.0000 H   0  0  0  0  0
    1.5471    0.9744    0.0000 H   0  0  0  0  0
    6.1786   -0.6913    0.0000 H   0  0  0  0  0
    1.5471    2.3557    0.0000 H   0  0  0  0  0
    6.2675   -2.2229    0.0000 H   0  0  0  0  0
    2.9769    4.8543    0.0000 H   0  0  0  0  0
    4.7617   -4.8543    0.0000 H   0  0  0  0  0
    1.5343    4.0214    0.0000 H   0  0  0  0  0
    6.2810   -3.9772    0.0000 H   0  0  0  0  0
  1  3  2  0  0  0
  2  4  2  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  5 17  2  0  0  0
  6 10  1  0  0  0
  6 18  2  0  0  0
  7 13  2  0  0  0
  7 15  1  0  0  0
  8 14  1  0  0  0
  8 16  2  0  0  0
  9 11  1  0  0  0
  9 22  2  0  0  0
 10 12  1  0  0  0
 10 21  2  0  0  0
 11 14  2  0  0  0
 11 19  1  0  0  0
 12 13  1  0  0  0
 12 20  2  0  0  0
 13 14  1  0  0  0
 15 19  2  0  0  0
 15 27  1  0  0  0
 16 20  1  0  0  0
 16 28  1  0  0  0
 17 24  1  0  0  0
 17 29  1  0  0  0
 18 23  1  0  0  0
 18 30  1  0  0  0
 19 31  1  0  0  0
 20 32  1  0  0  0
 21 25  1  0  0  0
 21 34  1  0  0  0
 22 26  1  0  0  0
 22 33  1  0  0  0
 23 25  2  0  0  0
 23 36  1  0  0  0
 24 26  2  0  0  0
 24 35  1  0  0  0
 25 38  1  0  0  0
 26 37  1  0  0  0
M  END
>  <ID>
803

>  <ID_CPDBAS_original>
1454

>  <Chemical name>
C.I Vat yellow 4

>  <CAS_RN>
128-66-5

>  <TD50_Rat>
NP

$$$$
62158
 OpenBabel09110715422D

 31 31  0  0  0  0  0  0  0  0999 V2000
    5.1350   -0.0600    0.0000 O   0  0  0  0  0
    2.5369   -0.5600    0.0000 O   0  0  0  0  0
    8.5991    2.9400    0.0000 O   0  0  0  0  0
    6.0010   -3.5600    0.0000 O   0  0  0  0  0
    7.7331   -3.5600    0.0000 O   0  5  0  0  0
    6.8671   -3.0600    0.0000 N   0  3  0  0  0
    6.8671    0.9400    0.0000 N   0  0  0  0  0
    4.2690   -0.5600    0.0000 C   0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0
    7.7331    2.4400    0.0000 C   0  0  0  0  0
    7.7331    1.4400    0.0000 C   0  0  0  0  0
    6.0010   -0.5600    0.0000 C   0  0  0  0  0
    6.8671   -2.0600    0.0000 C   0  0  0  0  0
    6.8671   -0.0600    0.0000 C   0  0  0  0  0
    6.0010   -1.5600    0.0000 C   0  0  0  0  0
    7.7331   -1.5600    0.0000 C   0  0  0  0  0
    7.7331   -0.5600    0.0000 C   0  0  0  0  0
    2.0000   -0.2500    0.0000 H   0  0  0  0  0
    8.5991    3.5600    0.0000 H   0  0  0  0  0
    6.3301    1.2500    0.0000 H   0  0  0  0  0
    3.8705   -1.0349    0.0000 H   0  0  0  0  0
    4.6675   -1.0349    0.0000 H   0  0  0  0  0
    3.8015    0.4149    0.0000 H   0  0  0  0  0
    3.0044    0.4149    0.0000 H   0  0  0  0  0
    7.5210    3.0226    0.0000 H   0  0  0  0  0
    7.1225    2.3323    0.0000 H   0  0  0  0  0
    7.9451    0.8574    0.0000 H   0  0  0  0  0
    8.3437    1.5477    0.0000 H   0  0  0  0  0
    5.4641   -1.8700    0.0000 H   0  0  0  0  0
    8.2700   -1.8700    0.0000 H   0  0  0  0  0
    8.2700   -0.2500    0.0000 H   0  0  0  0  0
  1  8  1  0  0  0
  1 12  1  0  0  0
  2  9  1  0  0  0
  2 18  1  0  0  0
  3 10  1  0  0  0
  3 19  1  0  0  0
  4  6  2  0  0  0
  5  6  1  0  0  0
  6 13  1  0  0  0
  7 11  1  0  0  0
  7 14  1  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 14  2  0  0  0
 12 15  1  0  0  0
 13 15  2  0  0  0
 13 16  1  0  0  0
 14 17  1  0  0  0
 15 29  1  0  0  0
 16 17  2  0  0  0
 16 30  1  0  0  0
 17 31  1  0  0  0
M  END
>  <ID>
804

>  <ID_CPDBAS_original>
1458

>  <Chemical name>
HC yellow 4

>  <CAS_RN>
59820-43-8

>  <TD50_Rat>
NP

$$$$
5281576
 OpenBabel09110715422D

 45 46  0  0  0  0  0  0  0  0999 V2000
    2.5405    0.1938    0.0000 O   0  0  0  0  0
    4.2986   -2.8786    0.0000 O   0  0  0  0  0
    3.4446    1.6907    0.0000 O   0  0  0  0  0
    7.7748    3.1907    0.0000 O   0  0  0  0  0
    5.1767    1.6907    0.0000 O   0  0  0  0  0
    2.5786    3.1907    0.0000 C   0  0  0  0  0
    3.4446    2.6907    0.0000 C   0  0  0  0  0
    4.3107    3.1907    0.0000 C   0  0  0  0  0
    5.1767    2.6907    0.0000 C   0  0  0  0  0
    7.7748    1.1907    0.0000 C   0  0  0  0  0
    6.0427    3.1907    0.0000 C   0  0  0  0  0
    6.9087    1.6907    0.0000 C   0  0  0  0  0
    7.7748    0.1907    0.0000 C   0  0  0  0  0
    6.9087    2.6907    0.0000 C   0  0  0  0  0
    4.3107    1.1907    0.0000 C   0  0  0  0  0
    6.9087   -0.3093    0.0000 C   0  0  0  0  0
    6.0427    0.1907    0.0000 C   0  0  0  0  0
    3.4007   -0.3162    0.0000 C   0  0  0  0  0
    4.2947   -1.8786    0.0000 C   0  0  0  0  0
    4.3107    0.1907    0.0000 C   0  0  0  0  0
    5.1767   -0.3093    0.0000 C   0  0  0  0  0
    3.3926   -1.3578    0.0000 C   0  0  0  0  0
    5.1928   -1.3508    0.0000 C   0  0  0  0  0
    2.0000   -0.1100    0.0000 H   0  0  0  0  0
    3.7628   -3.1907    0.0000 H   0  0  0  0  0
    2.8886    3.7276    0.0000 H   0  0  0  0  0
    2.0417    3.5007    0.0000 H   0  0  0  0  0
    2.2686    2.6537    0.0000 H   0  0  0  0  0
    2.9077    2.3807    0.0000 H   0  0  0  0  0
    3.9121    3.6656    0.0000 H   0  0  0  0  0
    4.7092    3.6656    0.0000 H   0  0  0  0  0
    5.5752    2.2157    0.0000 H   0  0  0  0  0
    4.7782    2.2157    0.0000 H   0  0  0  0  0
    7.9868    1.7733    0.0000 H   0  0  0  0  0
    8.3854    1.0830    0.0000 H   0  0  0  0  0
    6.4413    3.6656    0.0000 H   0  0  0  0  0
    5.6442    3.6656    0.0000 H   0  0  0  0  0
    6.2982    1.7983    0.0000 H   0  0  0  0  0
    6.6967    1.1081    0.0000 H   0  0  0  0  0
    7.9868   -0.3919    0.0000 H   0  0  0  0  0
    8.3854    0.2983    0.0000 H   0  0  0  0  0
    6.9087   -0.9293    0.0000 H   0  0  0  0  0
    6.0427    0.8107    0.0000 H   0  0  0  0  0
    2.8545   -1.6657    0.0000 H   0  0  0  0  0
    5.7332   -1.6546    0.0000 H   0  0  0  0  0
  1 18  1  0  0  0
  1 24  1  0  0  0
  2 19  1  0  0  0
  2 25  1  0  0  0
  3  7  1  0  0  0
  3 15  1  0  0  0
  4 14  2  0  0  0
  5 15  2  0  0  0
  7  6  1  1  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 11  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 14  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 14  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 16  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 15 20  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 21  1  0  0  0
 17 43  1  0  0  0
 18 20  1  0  0  0
 18 22  2  0  0  0
 19 22  1  0  0  0
 19 23  2  0  0  0
 20 21  2  0  0  0
 21 23  1  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
M  END
>  <ID>
805

>  <ID_CPDBAS_original>
1460

>  <Chemical name>
Zearalenone

>  <CAS_RN>
17924-92-4

>  <TD50_Rat>
NP

$$$$
