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CDK
19 20 0 0 0 0 0 0 0 0999 V2000
3.2800 -1.3268 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <Name>
Benzene, 1,1'-(2,2,2-trichloroethylidene)bis(4-chloro-
> <Source>
DSSTox2DMolFile
> <Tox>
7.470
> <CAS>
50-29-3
$$$$
CDK
13 13 0 0 0 0 0 0 0 0999 V2000
5.7563 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 1 13 -1
M END
> <Name>
Phenol, 2,4-dinitro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.592
> <CAS>
51-28-5
$$$$
CDK
12 11 0 0 0 0 0 0 0 0999 V2000
1.3266 -1.9854 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <Name>
Phosphonic acid, (2,2,2-trichloro-1-hydroxyethyl)-, dimethyl ester
> <Source>
DSSTox2DMolFile
> <Tox>
9.088
> <CAS>
52-68-6
$$$$
CDK
15 14 0 0 0 0 0 0 0 0999 V2000
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M CHG 1 11 1
M CHG 1 13 -1
M CHG 1 15 -1
M END
> <Name>
1,2,3-Propanetriol, trinitrate
> <Source>
DSSTox2DMolFile
> <Tox>
3.851
> <CAS>
55-63-0
$$$$
CDK
5 4 0 0 0 0 0 0 0 0999 V2000
1.3300 -2.6600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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2 5 1 0 0 0 0
M END
> <Name>
Methane, tetrachloro-
> <Source>
DSSTox2DMolFile
> <Tox>
3.643
> <CAS>
56-23-5
$$$$
CDK
18 18 0 0 0 0 0 0 0 0999 V2000
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M CHG 1 18 -1
M END
> <Name>
Phosphorothioic acid, O,O-diethyl O-(4-nitrophenyl) ester
> <Source>
DSSTox2DMolFile
> <Tox>
8.269
> <CAS>
56-38-2
$$$$
CDK
20 21 0 0 0 0 0 0 0 0999 V2000
6.0553 -3.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <Name>
4,4'-Stilbenediol, alpha,alpha'-diethyl-, (E)- (8CI)
> <Source>
DSSTox2DMolFile
> <Tox>
5.370
> <CAS>
56-53-1
$$$$
CDK
18 21 0 0 0 0 0 0 0 0999 V2000
4.6014 -2.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 0 0 0 0
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15 18 1 0 0 0 0
16 18 2 0 0 0 0
M END
> <Name>
Benz(a)anthracene
> <Source>
DSSTox2DMolFile
> <Tox>
6.219
> <CAS>
56-55-3
$$$$
CDK
18 20 0 0 0 0 0 0 0 0999 V2000
1.2603 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2499 -2.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 3 1 0 0 0 0
1 4 1 0 0 0 0
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3 7 1 0 0 0 0
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8 12 1 0 0 0 0
13 9 1 0 0 0 0
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10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
13 18 1 0 0 0 0
M END
> <Name>
4,7-Methano-1H-indene, 1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-
> <Source>
DSSTox2DMolFile
> <Tox>
6.620
> <CAS>
57-74-9
$$$$
CDK
17 18 0 0 0 0 0 0 0 0999 V2000
4.6046 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4595 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3063 -2.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3063 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7578 -1.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6046 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 -4.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9109 -2.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7578 -4.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9109 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0641 -4.6530 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
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3 6 1 0 0 0 0
7 4 2 0 0 0 0
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8 7 1 0 0 0 0
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10 14 1 0 0 0 0
15 11 2 0 0 0 0
14 16 2 0 0 0 0
16 15 1 0 0 0 0
16 17 1 0 0 0 0
M END
> <Name>
Pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-ethyl-
> <Source>
DSSTox2DMolFile
> <Tox>
4.632
> <CAS>
58-14-0
$$$$
CDK
13 14 0 0 0 0 0 0 0 0999 V2000
2.3040 -5.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1490 -5.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3040 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1490 -3.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 -3.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1490 -1.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 -1.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6079 -3.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.3285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3040 -1.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3040 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
5 3 2 0 0 0 0
6 3 1 0 0 0 0
4 7 2 0 0 0 0
7 5 1 0 0 0 0
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9 6 1 0 0 0 0
6 10 2 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
12 9 2 0 0 0 0
12 13 1 0 0 0 0
M END
> <Name>
1,4-Naphthalenedione, 2-methyl-
> <Source>
DSSTox2DMolFile
> <Tox>
5.545
> <CAS>
58-27-5
$$$$
CDK
12 12 0 0 0 0 0 0 0 0999 V2000
1.1740 -3.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1740 -1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 -3.9766 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 -1.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.3009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4425 -3.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 -5.2881 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4425 -1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.6165 -3.9766 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.6165 -1.3009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 1 0 0 0
2 5 1 0 0 0 0
2 6 1 6 0 0 0
3 7 1 0 0 0 0
3 8 1 1 0 0 0
5 9 1 0 0 0 0
5 10 1 1 0 0 0
7 11 1 6 0 0 0
7 9 1 0 0 0 0
9 12 1 1 0 0 0
M END
> <Name>
Cyclohexane, 1,2,3,4,5,6-hexachloro-, (1alpha,2alpha,3beta,4alpha,5alpha,6beta)-
> <Source>
DSSTox2DMolFile
> <Tox>
5.211
> <CAS>
58-89-9
$$$$
CDK
11 11 0 0 0 0 0 0 0 0999 V2000
1.3317 -4.6078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9952 -3.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3268 -3.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3039 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9952 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9904 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9904 -4.6078 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3268 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9904 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
4 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
10 7 1 0 0 0 0
10 11 1 0 0 0 0
M END
> <Name>
Phenol, 2,3,4,6-tetrachloro-
> <Source>
DSSTox2DMolFile
> <Tox>
6.006
> <CAS>
58-90-2
$$$$
CDK
20 19 0 0 0 0 0 0 0 0999 V2000
2.6619 -2.2989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9928 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9964 -3.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9964 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6496 -3.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6619 -4.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9805 -3.4570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9928 -4.6064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9964 -5.7558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6460 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6460 -4.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9805 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9769 -4.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6460 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6496 -1.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6424 -3.4570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6424 -5.7558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
M END
> <Name>
Glycine, N,N'-1,2-ethanediylbis(N-(carboxymethyl)-
> <Source>
DSSTox2DMolFile
> <Tox>
3.103
> <CAS>
60-00-4
$$$$
CDK
12 11 0 0 0 0 0 0 0 0999 V2000
3.3242 -1.9909 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9909 -1.9909 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.9909 -3.3242 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6636 -1.9909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9909 -0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1448 -3.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1448 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1448 -5.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9909 -5.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2928 -5.9788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4467 -5.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
M END
> <Name>
Phosphorodithioic acid, O,O-dimethyl ester, S-ester with 2-mercapto-N-methylacetamide
> <Source>
DSSTox2DMolFile
> <Tox>
5.143
> <CAS>
60-51-5
$$$$
CDK
7 7 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.1496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9958 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9958 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9916 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
6 4 2 0 0 0 0
5 7 2 0 0 0 0
7 6 1 0 0 0 0
M END
> <Name>
Benzenamine
> <Source>
DSSTox2DMolFile
> <Tox>
5.413
> <CAS>
62-53-3
$$$$
CDK
4 3 0 0 0 0 0 0 0 0999 V2000
1.9950 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -2.3037 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
M END
> <Name>
Urea, thio- (8CI)
> <Source>
DSSTox2DMolFile
> <Tox>
3.927
> <CAS>
62-56-6
$$$$
CDK
11 10 0 0 0 0 0 0 0 0999 V2000
3.3245 -1.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9911 -1.9911 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.9911 -3.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6637 -1.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9911 -0.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1451 -3.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1451 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1451 -5.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2931 -5.9793 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9911 -5.9793 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
M END
> <Name>
Phosphoric acid, 2,2-dichloroethenyl dimethyl ester
> <Source>
DSSTox2DMolFile
> <Tox>
9.415
> <CAS>
62-73-7
$$$$
CDK
15 16 0 0 0 0 0 0 0 0999 V2000
1.1543 -0.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1543 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3016 -2.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.6610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4559 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6102 -2.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4559 -0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7575 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6102 -3.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6102 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7575 -0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9118 -2.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7575 -4.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9118 -3.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
11 8 2 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
14 10 2 0 0 0 0
12 11 1 0 0 0 0
13 15 2 0 0 0 0
15 14 1 0 0 0 0
M END
> <Name>
Carbamic acid, methyl-, 1-naphthyl ester
> <Source>
DSSTox2DMolFile
> <Tox>
5.304
> <CAS>
63-25-2
$$$$
CDK
2 1 0 0 0 0 0 0 0 0999 V2000
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
M END
> <Name>
Methanol
> <Source>
DSSTox2DMolFile
> <Tox>
0.989
> <CAS>
67-56-1
$$$$
CDK
4 3 0 0 0 0 0 0 0 0999 V2000
1.9950 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
M END
> <Name>
2-Propanone
> <Source>
DSSTox2DMolFile
> <Tox>
0.672
> <CAS>
67-64-1
$$$$
CDK
4 3 0 0 0 0 0 0 0 0999 V2000
1.9950 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -2.3037 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.1518 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
M END
> <Name>
Methane, trichloro-
> <Source>
DSSTox2DMolFile
> <Tox>
3.254
> <CAS>
67-66-3
$$$$
CDK
8 7 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.3283 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3283 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3283 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3283 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6606 -1.3283 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6606 -2.6606 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3283 -3.9889 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.6606 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
M END
> <Name>
Ethane, hexachloro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.943
> <CAS>
67-72-1
$$$$
CDK
4 3 0 0 0 0 0 0 0 0999 V2000
0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3061 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
M END
> <Name>
Propyl alcohol
> <Source>
DSSTox2DMolFile
> <Tox>
0.944
> <CAS>
71-23-8
$$$$
CDK
5 4 0 0 0 0 0 0 0 0999 V2000
1.3300 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.3300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6600 -1.3300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
M END
> <Name>
Ethane, 1,1,1-trichloro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.076
> <CAS>
71-55-6
$$$$
CDK
19 23 0 0 0 0 0 0 0 0999 V2000
1.2240 -2.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5935 -3.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2923 -2.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8398 -3.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4422 -2.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9140 -1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3383 -3.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8739 -1.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4214 -3.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3353 -2.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4214 -0.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6751 -1.1499 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7122 -3.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9985 -4.2879 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.4184 -2.4036 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1484 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.5831 -0.0668 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.1647 -4.7775 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 3 1 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 8 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
14 11 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
14 19 1 0 0 0 0
M END
> <Name>
2,7:3,6-Dimethanonaphth(2,3-b)oxirene, 3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-, (1aalpha,2beta,2abeta,3alpha,6alpha,6abeta,7beta,7aalpha)-
> <Source>
DSSTox2DMolFile
> <Tox>
6.428
> <CAS>
72-20-8
$$$$
CDK
21 22 0 0 0 0 0 0 0 0999 V2000
4.4361 -1.3366 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7611 -1.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7611 -2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7611 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.0862 -1.3366 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.9133 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6089 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0656 -2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9133 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6089 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4567 -2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2178 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0656 -5.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4567 -5.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3044 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2178 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3044 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3700 -5.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 -5.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5222 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
13 9 2 0 0 0 0
10 14 1 0 0 0 0
15 11 2 0 0 0 0
12 16 2 0 0 0 0
16 13 1 0 0 0 0
14 17 2 0 0 0 0
17 15 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
M END
> <Name>
Benzene, 1,1'-(2,2,2-trichloroethylidene)bis(4-methoxy- (9CI)
> <Source>
DSSTox2DMolFile
> <Tox>
7.335
> <CAS>
72-43-5
$$$$
CDK
3 2 0 0 0 0 0 0 0 0999 V2000
2.6600 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 3 0 0 0 0
M END
> <Name>
Acetonitrile
> <Source>
DSSTox2DMolFile
> <Tox>
1.057
> <CAS>
75-05-8
$$$$
CDK
3 2 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1652 -1.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
M END
> <Name>
Ethanethiol
> <Source>
DSSTox2DMolFile
> <Tox>
5.563
> <CAS>
75-08-1
$$$$
CDK
3 3 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6650 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 -1.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 3 1 0 0 0 0
M END
> <Name>
Ethylene oxide
> <Source>
DSSTox2DMolFile
> <Tox>
2.343
> <CAS>
75-21-8
$$$$
CDK
4 3 0 0 0 0 0 0 0 0999 V2000
1.3292 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -2.3037 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.1518 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
M END
> <Name>
Methane, tribromo-
> <Source>
DSSTox2DMolFile
> <Tox>
3.740
> <CAS>
75-25-2
$$$$
CDK
17 19 0 0 0 0 0 0 0 0999 V2000
3.2392 -3.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7637 -1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1845 -4.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9481 -4.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3747 -4.8358 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.1297 -2.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6859 -0.4957 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6081 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2248 -2.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4669 -5.3026 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9885 -2.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6974 -4.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2536 -1.3141 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.3372 -2.5476 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7666 -2.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2536 -5.7637 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
6 2 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 9 2 0 0 0 0
3 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
6 13 1 0 0 0 0
6 11 1 0 0 0 0
6 9 1 0 0 0 0
9 14 1 0 0 0 0
11 15 1 0 0 0 0
16 12 1 0 0 0 0
12 17 1 0 0 0 0
15 16 2 0 0 0 0
M END
> <Name>
4,7-Methano-1H-indene, 1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-
> <Source>
DSSTox2DMolFile
> <Tox>
6.512
> <CAS>
76-44-8
$$$$
CDK
10 12 0 0 0 0 0 0 0 0999 V2000
1.3067 -1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2144 -2.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1282 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5586 -1.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8951 -1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4663 -2.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4773 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8575 -1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6244 -2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
10 8 2 0 0 0 0
M END
> <Name>
4,7-Methano-1H-indene, 3a,4,7,7a-tetrahydro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.100
> <CAS>
77-73-6
$$$$
CDK
10 10 0 0 0 0 0 0 0 0999 V2000
0.8533 -4.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3109 -3.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3109 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4645 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4645 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6134 -3.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6134 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4645 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7670 -3.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
8 7 1 0 0 0 0
7 10 2 0 0 0 0
M END
> <Name>
2-Cyclohexen-1-one, 3,5,5-trimethyl-
> <Source>
DSSTox2DMolFile
> <Tox>
3.061
> <CAS>
78-59-1
$$$$
CDK
5 4 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1511 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4567 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
M END
> <Name>
1-Propanol, 2-methyl-
> <Source>
DSSTox2DMolFile
> <Tox>
1.826
> <CAS>
78-83-1
$$$$
CDK
5 4 0 0 0 0 0 0 0 0999 V2000
3.4567 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1511 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.3308 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
M END
> <Name>
Propane, 1,2-dichloro-
> <Source>
DSSTox2DMolFile
> <Tox>
3.306
> <CAS>
78-87-5
$$$$
CDK
5 4 0 0 0 0 0 0 0 0999 V2000
0.0037 0.1902 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9292 1.1147 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6791 0.5605 0.0177 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2866 -1.4891 0.0628 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3635 0.9306 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
M END
> <Name>
Propane, 1,1-dichloro-
> <Source>
DougDB3DMolFile
> <Tox>
3.691
> <CAS>
78-99-9
$$$$
CDK
5 4 0 0 0 0 0 0 0 0999 V2000
3.4567 -1.9945 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1511 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.3308 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
M END
> <Name>
Ethane, 1,1,2-trichloro-
> <Source>
DSSTox2DMolFile
> <Tox>
3.492
> <CAS>
79-00-5
$$$$
CDK
5 4 0 0 0 0 0 0 0 0999 V2000
3.4567 -1.9945 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1511 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.3308 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
M END
> <Name>
1,1,2-Trichloroethylene
> <Source>
DSSTox2DMolFile
> <Tox>
3.378
> <CAS>
79-01-6
$$$$
CDK
5 4 0 0 0 0 0 0 0 0999 V2000
3.4567 -1.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1511 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 2 0 0 0 0
M END
> <Name>
2-Propenamide
> <Source>
DSSTox2DMolFile
> <Tox>
2.648
> <CAS>
79-06-1
$$$$
CDK
6 5 0 0 0 0 0 0 0 0999 V2000
1.3307 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9943 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3307 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -1.1509 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9943 -3.4563 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3053 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
M END
> <Name>
Ethane, 1,1,2,2-tetrachloro-
> <Source>
DSSTox2DMolFile
> <Tox>
3.469
> <CAS>
79-34-5
$$$$
CDK
17 18 0 0 0 0 0 0 0 0999 V2000
2.8233 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7620 -0.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7006 -1.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8233 -1.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7006 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9744 -1.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3058 -3.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1660 -3.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5346 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8907 -2.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2295 -4.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 -4.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5108 -3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9386 -3.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4494 -4.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 2 0 0 0 0
3 7 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
6 10 1 0 0 0 0
11 7 2 0 0 0 0
8 12 1 0 0 0 0
13 9 2 0 0 0 0
10 14 2 0 0 0 0
14 11 1 0 0 0 0
12 15 2 0 0 0 0
15 13 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
M END
> <Name>
Phenol, 4,4'-(1-methylethylidene)bis-
> <Source>
DSSTox2DMolFile
> <Tox>
4.251
> <CAS>
80-05-7
$$$$
CDK
10 11 0 0 0 0 0 0 0 0999 V2000
2.2455 -0.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2048 -1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2732 -1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8828 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2048 -2.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5959 -0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2732 -2.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3183 -0.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2887 -2.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
5 2 1 0 0 0 0
6 2 1 0 0 0 0
7 2 1 0 0 0 0
3 8 2 0 0 0 0
3 9 1 0 0 0 0
5 4 1 0 0 0 0
5 10 1 0 0 0 0
8 10 1 0 0 0 0
M END
> <Name>
Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl-
> <Source>
DSSTox2DMolFile
> <Tox>
3.522
> <CAS>
80-56-8
$$$$
CDK
12 14 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 -2.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 -3.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4556 -2.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9672 -3.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4556 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6074 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6074 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
5 3 2 0 0 0 0
3 6 1 0 0 0 0
4 7 2 0 0 0 0
7 5 1 0 0 0 0
8 5 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
11 8 2 0 0 0 0
8 9 1 0 0 0 0
10 12 2 0 0 0 0
12 11 1 0 0 0 0
M END
> <Name>
Acenaphthylene, 1,2-dihydro-
> <Source>
DSSTox2DMolFile
> <Tox>
5.379
> <CAS>
83-32-9
$$$$
CDK
11 11 0 0 0 0 0 0 0 0999 V2000
4.6557 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6557 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6584 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 -3.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9973 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9973 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6584 -3.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6658 -2.3046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
6 4 2 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
8 6 1 0 0 0 0
6 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
M CHG 1 9 1
M CHG 1 10 -1
M END
> <Name>
Benzene, 1,2-dimethyl-3-nitro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.556
> <CAS>
83-41-0
$$$$
CDK
11 11 0 0 0 0 0 0 0 0999 V2000
-0.1898 0.4714 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4333 -0.1726 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9622 -0.3290 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1021 1.9525 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5309 -1.5604 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8732 0.7076 -0.0572 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8680 -1.7213 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3393 0.2761 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3784 -2.3339 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7076 0.9424 0.9497 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0558 0.0670 -0.9514 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
9 5 1 0 0 0 0
9 7 2 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
M CHG 1 8 1
M CHG 1 11 -1
M END
> <Name>
Benzene, 1-chloro-2-methyl-3-nitro-
> <Source>
DougDB3DMolFile
> <Tox>
4.611
> <CAS>
83-42-1
$$$$
CDK
29 33 0 0 0 0 0 0 0 0999 V2000
8.0602 -4.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0602 -5.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2117 -3.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9088 -3.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9088 -6.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2117 -6.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3632 -4.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5060 -2.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7573 -4.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9088 -7.7020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7573 -5.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3632 -5.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3355 -3.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8237 -2.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6186 -3.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6186 -6.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5018 -1.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4672 -4.4011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6186 -7.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4672 -5.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8109 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7940 -1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4672 -8.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3157 -6.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4672 -9.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3157 -7.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3157 -10.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1515 -8.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -7.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
5 2 1 0 0 0 0
2 6 1 0 0 0 0
3 7 2 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 12 2 0 0 0 0
13 7 1 0 0 0 0
7 12 1 0 0 0 0
8 14 1 0 0 0 0
11 9 1 0 0 0 0
9 15 1 0 0 0 0
11 16 1 0 0 0 0
13 14 1 0 0 0 0
14 17 1 6 0 0 0
18 15 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
20 18 1 0 0 0 0
19 23 2 0 0 0 0
20 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
M END
> <Name>
(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-, (2R-(2alpha,6aalpha,12aalpha))-
> <Source>
DSSTox2DMolFile
> <Tox>
8.028
> <CAS>
83-79-4
$$$$
CDK
16 16 0 0 0 0 0 0 0 0999 V2000
6.6518 -5.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9880 -4.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6604 -4.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9897 -5.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6604 -6.9146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6621 -5.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9983 -6.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9983 -4.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6638 -6.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6638 -4.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6621 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9897 -3.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9983 -2.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6621 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9983 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
10 8 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
12 10 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
M END
> <Name>
1,2-Benzenedicarboxylic acid, diethyl ester
> <Source>
DSSTox2DMolFile
> <Tox>
3.613
> <CAS>
84-66-2
$$$$
CDK
20 20 0 0 0 0 0 0 0 0999 V2000
8.6524 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9862 -8.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9862 -5.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6537 -8.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6537 -5.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9875 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9875 -4.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6550 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6537 -3.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6550 -4.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9974 -5.7712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9974 -8.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9974 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6649 -8.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6550 -2.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9987 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9974 -1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6662 -6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6550 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 2 0 0 0 0
4 6 2 0 0 0 0
6 5 1 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
10 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
M END
> <Name>
1,2-Benzenedicarboxylic acid, dibutyl ester
> <Source>
DSSTox2DMolFile
> <Tox>
4.876
> <CAS>
84-74-2
$$$$
CDK
14 16 0 0 0 0 0 0 0 0999 V2000
2.3056 -2.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4440 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1499 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5996 -2.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4440 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4440 -4.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1499 -4.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7495 -2.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5996 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5996 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7495 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 2 0 0 0 0
7 11 2 0 0 0 0
8 13 2 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
12 14 1 0 0 0 0
M END
> <Name>
Phenanthrene, pure
> <Source>
DSSTox2DMolFile
> <Tox>
5.366
> <CAS>
85-01-8
$$$$
CDK
23 24 0 0 0 0 0 0 0 0999 V2000
5.3142 -2.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9856 -2.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9844 -1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9844 -3.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3273 -1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3273 -3.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3142 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3130 -3.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3142 -4.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9856 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9856 -4.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9988 -3.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9832 -4.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3273 -5.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3118 -4.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9988 -5.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9701 -3.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9701 -5.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3285 -6.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2986 -3.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2986 -5.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -6.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9689 -4.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
7 3 2 0 0 0 0
4 8 1 0 0 0 0
4 9 2 0 0 0 0
5 10 2 0 0 0 0
6 11 1 0 0 0 0
6 12 2 0 0 0 0
10 7 1 0 0 0 0
8 13 1 0 0 0 0
11 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
21 18 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
23 21 1 0 0 0 0
M END
> <Name>
1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester
> <Source>
DSSTox2DMolFile
> <Tox>
4.385
> <CAS>
85-68-7
$$$$
CDK
15 16 0 0 0 0 0 0 0 0999 V2000
2.3008 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4546 -0.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4546 -1.9968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6085 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3008 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7554 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6085 -3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3008 -3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1538 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9093 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7554 -4.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1538 -4.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9093 -3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
11 7 2 0 0 0 0
8 12 1 0 0 0 0
13 9 2 0 0 0 0
10 14 2 0 0 0 0
14 11 1 0 0 0 0
12 15 2 0 0 0 0
15 13 1 0 0 0 0
M END
> <Name>
Benzenamine, N-nitroso-N-phenyl-
> <Source>
DSSTox2DMolFile
> <Tox>
4.405
> <CAS>
86-30-6
$$$$
CDK
12 12 0 0 0 0 0 0 0 0999 V2000
0.0000 -2.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0045 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0045 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3337 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3337 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 -4.6098 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9877 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9877 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9877 -4.6098 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.3169 -2.3022 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
4 8 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
9 7 1 0 0 0 0
7 11 1 0 0 0 0
9 12 1 0 0 0 0
M END
> <Name>
Phenol, pentachloro-
> <Source>
DSSTox2DMolFile
> <Tox>
5.522
> <CAS>
87-86-5
$$$$
CDK
10 10 0 0 0 0 0 0 0 0999 V2000
5.3182 -2.3028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 -2.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3239 -3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3239 -1.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9943 -3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 -4.6056 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9943 -1.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3296 -2.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3028 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
4 8 1 0 0 0 0
5 9 2 0 0 0 0
9 7 1 0 0 0 0
9 10 1 0 0 0 0
M END
> <Name>
Phenol, 2,4,6-trichloro-
> <Source>
DSSTox2DMolFile
> <Tox>
5.147
> <CAS>
88-06-2
$$$$
CDK
10 10 0 0 0 0 0 0 0 0999 V2000
2.6582 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9971 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6582 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6657 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9971 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9896 -2.3044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6657 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6553 -1.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6553 -3.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
5 8 2 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
8 7 1 0 0 0 0
M CHG 1 6 1
M CHG 1 10 -1
M END
> <Name>
Benzene, 1-chloro-2-nitro-
> <Source>
DSSTox2DMolFile
> <Tox>
3.662
> <CAS>
88-73-3
$$$$
CDK
17 17 0 0 0 0 0 0 0 0999 V2000
1.9970 -1.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6604 -2.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9871 -2.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9970 -3.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6574 -3.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6574 -1.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6604 -4.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6634 -3.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9871 -4.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9871 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9841 -1.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6574 -5.7560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6634 -5.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9871 -6.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9841 -5.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
4 8 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
9 7 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
12 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
M CHG 1 6 1
M CHG 1 11 -1
M CHG 1 14 1
M CHG 1 17 -1
M END
> <Name>
Phenol, 2-(1-methylpropyl)-4,6-dinitro-
> <Source>
DSSTox2DMolFile
> <Tox>
6.000
> <CAS>
88-85-7
$$$$
CDK
16 16 0 0 0 0 0 0 0 0999 V2000
0.6632 -3.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9965 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6597 -2.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6597 -4.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9862 -2.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9862 -4.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9965 -5.7547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6563 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6563 -1.1537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6563 -5.7547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9862 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9827 -1.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9862 -6.9084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9827 -5.7547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
8 6 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
10 8 1 0 0 0 0
8 12 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
M CHG 1 1 1
M CHG 1 3 -1
M CHG 1 11 1
M CHG 1 12 1
M CHG 1 14 -1
M CHG 1 16 -1
M END
> <Name>
Phenol, 2,4,6-trinitro-
> <Source>
DSSTox2DMolFile
> <Tox>
3.431
> <CAS>
88-89-1
$$$$
CDK
11 11 0 0 0 0 0 0 0 0999 V2000
-0.8682 1.2976 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7848 -0.1006 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3169 2.0419 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1674 2.0178 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4595 -0.7368 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0125 -0.9676 0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 1.4186 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6201 0.0273 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1680 -1.7902 -0.8521 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8107 -0.8384 0.9311 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 -0.7357 0.0738 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
8 5 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
8 7 2 0 0 0 0
8 11 1 0 0 0 0
M CHG 1 6 1
M CHG 1 10 -1
M END
> <Name>
Toluene, 4-chloro-2-nitro- (8CI)
> <Source>
DougDB3DMolFile
> <Tox>
4.266
> <CAS>
89-59-8
$$$$
CDK
11 11 0 0 0 0 0 0 0 0999 V2000
-0.7889 0.9285 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4622 -0.4333 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2239 1.8915 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3747 1.4658 0.0939 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8836 -0.8187 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5144 -1.5053 -0.0334 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5560 1.5093 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8786 0.1520 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2878 -2.5601 0.5235 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5566 -1.3029 -0.6191 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4941 -0.3166 -0.0536 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
7 3 1 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
8 7 2 0 0 0 0
8 11 1 0 0 0 0
M CHG 1 6 1
M CHG 1 10 -1
M END
> <Name>
Benzene, 1,4-dichloro-2-nitro-
> <Source>
DougDB3DMolFile
> <Tox>
4.242
> <CAS>
89-61-2
$$$$
CDK
9 9 0 0 0 0 0 0 0 0999 V2000
1.9859 -1.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 -2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6542 -1.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 -2.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9859 -3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6399 -1.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6542 -3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
2 5 1 0 0 0 0
2 6 2 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
7 9 2 0 0 0 0
M END
> <Name>
Benzenamine, 2-methoxy-
> <Source>
DSSTox2DMolFile
> <Tox>
4.011
> <CAS>
90-04-0
$$$$
CDK
9 9 0 0 0 0 0 0 0 0999 V2000
3.9905 -1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6563 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6588 -1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9905 -3.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6588 -3.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6659 -2.3049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
5 3 2 0 0 0 0
3 6 1 0 0 0 0
4 7 2 0 0 0 0
7 5 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
M END
> <Name>
Phenol, 2-methoxy-
> <Source>
DSSTox2DMolFile
> <Tox>
3.680
> <CAS>
90-05-1
$$$$
CDK
11 12 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1854 -0.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1854 -3.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3660 -1.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3660 -2.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5608 -0.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5608 -3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7414 -1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5703 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.7414 -2.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
2 4 2 0 0 0 0
5 3 1 0 0 0 0
4 6 1 0 0 0 0
6 5 1 0 0 0 0
5 7 2 0 0 0 0
6 8 2 0 0 0 0
9 7 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
11 9 2 0 0 0 0
M END
> <Name>
Naphthalene, 1-chloro-
> <Source>
DSSTox2DMolFile
> <Tox>
5.007
> <CAS>
90-13-1
$$$$
CDK
10 11 0 0 0 0 0 0 0 0999 V2000
3.4558 -2.6587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6078 -1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3039 -1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6078 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3039 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 -2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4558 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
5 3 2 0 0 0 0
3 6 1 0 0 0 0
4 7 2 0 0 0 0
7 5 1 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
10 8 2 0 0 0 0
9 10 1 0 0 0 0
M END
> <Name>
Quinoline
> <Source>
DSSTox2DMolFile
> <Tox>
3.531
> <CAS>
91-22-5
$$$$
CDK
12 13 0 0 0 0 0 0 0 0999 V2000
1.9961 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6615 -1.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6654 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9961 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9922 -1.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6654 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6575 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6575 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9883 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9883 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6536 -1.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
6 3 2 0 0 0 0
4 7 2 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
7 6 1 0 0 0 0
8 10 1 0 0 0 0
11 9 2 0 0 0 0
10 12 2 0 0 0 0
12 11 1 0 0 0 0
M END
> <Name>
1,1'-Biphenyl
> <Source>
DSSTox2DMolFile
> <Tox>
4.909
> <CAS>
92-52-4
$$$$
CDK
13 14 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.1562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3316 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9935 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9935 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3251 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3251 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9869 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3186 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9804 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9804 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3120 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3120 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9739 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
6 4 2 0 0 0 0
5 7 2 0 0 0 0
7 6 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
12 10 2 0 0 0 0
11 13 2 0 0 0 0
13 12 1 0 0 0 0
M END
> <Name>
(1,1'-Biphenyl)-4-ol
> <Source>
DSSTox2DMolFile
> <Tox>
4.667
> <CAS>
92-69-3
$$$$
CDK
14 16 0 0 0 0 0 0 0 0999 V2000
1.7416 2.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5875 2.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8957 2.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7416 1.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4832 2.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8957 0.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5875 0.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4832 1.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3291 2.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3291 0.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2248 2.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2248 1.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 1 2 0 0 0 0
4 1 1 0 0 0 0
2 5 1 0 0 0 0
6 3 1 0 0 0 0
4 7 2 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
5 10 2 0 0 0 0
11 6 2 0 0 0 0
7 11 1 0 0 0 0
9 8 1 0 0 0 0
12 9 2 0 0 0 0
10 13 1 0 0 0 0
14 12 1 0 0 0 0
13 14 2 0 0 0 0
M END
> <Name>
9H-Xanthene
> <Source>
NIST2DMolFile
> <Tox>
3.953
> <CAS>
92-83-1
$$$$
CDK
9 10 0 0 0 0 0 0 0 0999 V2000
1.7560 0.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7560 1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7093 0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7093 1.8062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2612 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
3 1 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
6 2 1 0 0 0 0
7 3 2 0 0 0 0
4 8 2 0 0 0 0
5 7 1 0 0 0 0
9 6 2 0 0 0 0
8 9 1 0 0 0 0
M END
> <Name>
Benzo(b)thiophene
> <Source>
NIST2DMolFile
> <Tox>
3.357
> <CAS>
95-15-8
$$$$
CDK
8 8 0 0 0 0 0 0 0 0999 V2000
0.0000 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3243 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3243 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9907 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
6 8 2 0 0 0 0
8 7 1 0 0 0 0
M END
> <Name>
Benzene, 1,2-dimethyl-
> <Source>
DSSTox2DMolFile
> <Tox>
3.790
> <CAS>
95-47-6
$$$$
CDK
8 8 0 0 0 0 0 0 0 0999 V2000
0.0000 -2.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3243 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3243 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9907 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
6 8 2 0 0 0 0
8 7 1 0 0 0 0
M END
> <Name>
Phenol, 2-methyl-
> <Source>
DSSTox2DMolFile
> <Tox>
3.855
> <CAS>
95-48-7
$$$$
CDK
8 8 0 0 0 0 0 0 0 0999 V2000
0.0000 -2.3027 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3243 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3243 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9907 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
5 8 2 0 0 0 0
8 7 1 0 0 0 0
M END
> <Name>
Benzene, 1,2-dichloro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.806
> <CAS>
95-50-1
$$$$
CDK
8 8 0 0 0 0 0 0 0 0999 V2000
0.0000 -2.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3243 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3243 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9907 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
6 8 2 0 0 0 0
8 7 1 0 0 0 0
M END
> <Name>
Benzenamine, 2-chloro-
> <Source>
DSSTox2DMolFile
> <Tox>
5.461
> <CAS>
95-51-2
$$$$
CDK
8 8 0 0 0 0 0 0 0 0999 V2000
0.0000 -2.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3243 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3243 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9907 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
5 8 2 0 0 0 0
8 7 1 0 0 0 0
M END
> <Name>
Benzenamine, 2-methyl-
> <Source>
DSSTox2DMolFile
> <Tox>
5.314
> <CAS>
95-53-4
$$$$
CDK
8 8 0 0 0 0 0 0 0 0999 V2000
3.9907 -2.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6618 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6665 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6665 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6618 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
6 4 2 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
8 6 1 0 0 0 0
M END
> <Name>
Phenol, 2-chloro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.238
> <CAS>
95-57-8
$$$$
CDK
9 9 0 0 0 0 0 0 0 0999 V2000
0.0000 -2.6589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3041 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3041 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4561 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4561 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6082 -2.6589 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
5 8 2 0 0 0 0
8 7 1 0 0 0 0
7 9 1 0 0 0 0
M END
> <Name>
Benzenamine, 2,5-dichloro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.744
> <CAS>
95-82-9
$$$$
CDK
10 10 0 0 0 0 0 0 0 0999 V2000
3.4527 -3.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4527 -1.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1527 -3.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 -5.3118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 -1.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6054 -1.3173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1527 -1.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.9945 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 2 0 0 0 0
3 7 1 0 0 0 0
8 4 2 0 0 0 0
4 9 1 0 0 0 0
8 6 1 0 0 0 0
6 10 1 0 0 0 0
M END
> <Name>
Phenol, 2,4,5-trichloro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.921
> <CAS>
95-95-4
$$$$
CDK
6 6 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.0738 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3304 -1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1104 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1104 -2.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 -0.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 -1.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
6 4 1 0 0 0 0
5 6 1 0 0 0 0
M END
> <Name>
2-Imidazolidinethione
> <Source>
DSSTox2DMolFile
> <Tox>
3.588
> <CAS>
96-45-7
$$$$
CDK
13 13 0 0 0 0 0 0 0 0999 V2000
5.7563 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.6092 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6092 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4552 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4552 -2.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7563 -2.6605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3011 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3011 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7563 -3.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9103 -1.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1540 -2.6605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1540 -3.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
5 8 2 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
8 7 1 0 0 0 0
8 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
M CHG 1 6 1
M CHG 1 10 -1
M CHG 1 11 1
M CHG 1 13 -1
M END
> <Name>
Benzene, 1-chloro-2,4-dinitro-
> <Source>
DSSTox2DMolFile
> <Tox>
5.403
> <CAS>
97-00-7
$$$$
CDK
11 10 0 0 0 0 0 0 0 0999 V2000
3.3279 -3.4536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9923 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3211 -2.3044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3279 -1.1492 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9855 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9855 -3.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9932 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 -2.3044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9932 -3.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
M END
> <Name>
Thiodicarbonic diamide (((H2N)C(S))2S), tetramethyl-
> <Source>
DSSTox2DMolFile
> <Tox>
4.856
> <CAS>
97-74-5
$$$$
CDK
16 15 0 0 0 0 0 0 0 0999 V2000
1.9952 -4.6036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6603 -3.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9952 -2.2975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9904 -3.4549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6651 -2.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6603 -1.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6468 -4.6036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9952 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9769 -4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6420 -5.7524 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.6420 -3.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9769 -2.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9721 -3.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6468 -2.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6372 -2.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
M END
> <Name>
Thioperoxydicarbonic diamide (((H2N)C(S))2S2), tetraethyl-
> <Source>
DSSTox2DMolFile
> <Tox>
6.393
> <CAS>
97-77-8
$$$$
CDK
9 9 0 0 0 0 0 0 0 0999 V2000
2.6574 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9884 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9965 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6539 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6574 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9884 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
5 3 2 0 0 0 0
3 6 1 0 0 0 0
4 7 2 0 0 0 0
7 5 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
M END
> <Name>
Benzene, (1-methylethyl)-
> <Source>
DSSTox2DMolFile
> <Tox>
3.684
> <CAS>
98-82-8
$$$$
CDK
9 9 0 0 0 0 0 0 0 0999 V2000
0.0000 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 -1.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9965 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6574 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6574 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9884 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9884 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6539 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
5 7 1 0 0 0 0
8 6 2 0 0 0 0
7 9 2 0 0 0 0
9 8 1 0 0 0 0
M CHG 1 2 1
M CHG 1 4 -1
M END
> <Name>
Benzene, nitro-
> <Source>
DSSTox2DMolFile
> <Tox>
3.659
> <CAS>
98-95-3
$$$$
CDK
10 10 0 0 0 0 0 0 0 0999 V2000
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6656 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6577 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6656 -3.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9889 -2.3040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 -3.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6545 -3.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6545 -1.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
6 4 2 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
8 6 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
M CHG 1 7 1
M CHG 1 10 -1
M END
> <Name>
Benzene, 1-methyl-3-nitro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.077
> <CAS>
99-08-1
$$$$
CDK
12 12 0 0 0 0 0 0 0 0999 V2000
3.9905 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6546 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6546 -1.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9905 -4.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9922 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9905 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9827 -1.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 -4.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6641 -3.4580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
6 3 2 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 9 2 0 0 0 0
9 6 1 0 0 0 0
6 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
M CHG 1 4 1
M CHG 1 7 -1
M CHG 1 10 1
M CHG 1 11 -1
M END
> <Name>
Benzene, 1,3-dinitro-
> <Source>
DSSTox2DMolFile
> <Tox>
3.592
> <CAS>
99-65-0
$$$$
CDK
10 10 0 0 0 0 0 0 0 0999 V2000
2.1485 -0.0014 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5661 -1.2021 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 1.2499 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6169 0.1606 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1276 -1.3159 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1057 1.0225 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6751 -0.2724 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1693 -0.3738 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6976 0.7161 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8279 -0.2901 -1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
6 3 1 0 0 0 0
5 7 2 0 0 0 0
7 6 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
M END
> <Name>
1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-
> <Source>
DougDB3DMolFile
> <Tox>
4.867
> <CAS>
99-86-5
$$$$
CDK
10 10 0 0 0 0 0 0 0 0999 V2000
3.3279 -2.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9991 -2.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9863 -1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 -1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3279 -0.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3150 -1.3228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9991 -0.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9854 -2.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6323 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
7 5 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
M CHG 1 6 1
M CHG 1 10 -1
M END
> <Name>
Benzene, 1-methyl-4-nitro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.060
> <CAS>
99-99-0
$$$$
CDK
10 10 0 0 0 0 0 0 0 0999 V2000
0.0000 -2.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6640 -1.1546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9921 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 -2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9901 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9901 -2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6542 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9822 -1.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
5 7 1 0 0 0 0
8 6 2 0 0 0 0
7 9 2 0 0 0 0
9 8 1 0 0 0 0
9 10 1 0 0 0 0
M CHG 1 2 1
M CHG 1 4 -1
M END
> <Name>
Benzene, 1-chloro-4-nitro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.310
> <CAS>
100-00-5
$$$$
CDK
10 10 0 0 0 0 0 0 0 0999 V2000
5.9822 -1.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6542 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9901 -2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9901 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 -2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9921 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6640 -1.1546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
6 4 2 0 0 0 0
5 7 2 0 0 0 0
7 6 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
M CHG 1 8 1
M CHG 1 10 -1
M END
> <Name>
Phenol, 4-nitro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.072
> <CAS>
100-02-7
$$$$
CDK
8 8 0 0 0 0 0 0 0 0999 V2000
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6654 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9877 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9877 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6531 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
7 5 2 0 0 0 0
6 8 2 0 0 0 0
8 7 1 0 0 0 0
M END
> <Name>
Benzene, ethyl-
> <Source>
DSSTox2DMolFile
> <Tox>
3.761
> <CAS>
100-41-4
$$$$
CDK
8 8 0 0 0 0 0 0 0 0999 V2000
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6654 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9877 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9877 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6531 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
7 5 2 0 0 0 0
6 8 2 0 0 0 0
8 7 1 0 0 0 0
M END
> <Name>
Benzene, ethenyl-
> <Source>
DSSTox2DMolFile
> <Tox>
3.451
> <CAS>
100-42-5
$$$$
CDK
8 8 0 0 0 0 0 0 0 0999 V2000
0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6654 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9877 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9877 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6531 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
7 5 2 0 0 0 0
6 8 2 0 0 0 0
8 7 1 0 0 0 0
M END
> <Name>
Benzaldehyde
> <Source>
DSSTox2DMolFile
> <Tox>
3.976
> <CAS>
100-52-7
$$$$
CDK
8 8 0 0 0 0 0 0 0 0999 V2000
4.6531 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9877 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9877 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6654 -1.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 2 0 0 0 0
4 6 2 0 0 0 0
6 5 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
M END
> <Name>
Benzenamine, N-methyl-
> <Source>
DSSTox2DMolFile
> <Tox>
5.791
> <CAS>
100-61-8
$$$$
CDK
19 20 0 0 0 0 0 0 0 0999 V2000
5.7600 -0.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7600 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6080 -2.6611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9120 -2.6611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4560 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0640 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3040 -2.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4560 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0640 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2159 -2.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3040 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2159 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3679 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3679 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5199 -2.6611 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11.5199 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
12 8 2 0 0 0 0
9 13 1 0 0 0 0
14 10 2 0 0 0 0
11 15 2 0 0 0 0
15 12 1 0 0 0 0
13 16 2 0 0 0 0
16 14 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
M END
> <Name>
Urea, N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)-
> <Source>
DSSTox2DMolFile
> <Tox>
7.478
> <CAS>
101-20-2
$$$$
CDK
14 15 0 0 0 0 0 0 0 0999 V2000
0.0000 -2.6721 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.1509 -1.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3019 -2.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1509 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4367 -1.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3019 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4367 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5957 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7467 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8976 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7467 -1.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0486 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8976 -2.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0486 -1.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 0 0 0 0
4 2 2 0 0 0 0
5 3 2 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
7 6 2 0 0 0 0
7 8 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
9 11 2 0 0 0 0
12 10 2 0 0 0 0
13 11 1 0 0 0 0
12 14 1 0 0 0 0
14 13 2 0 0 0 0
M END
> <Name>
Ether, p-bromophenyl phenyl (8CI)
> <Source>
DSSTox2DMolFile
> <Tox>
6.118
> <CAS>
101-55-3
$$$$
CDK
13 14 0 0 0 0 0 0 0 0999 V2000
1.1539 -2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3009 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3009 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4548 -2.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1539 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6087 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6087 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7557 -2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7557 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9096 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9096 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
5 3 2 0 0 0 0
3 6 1 0 0 0 0
4 7 2 0 0 0 0
7 5 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
12 10 2 0 0 0 0
11 13 2 0 0 0 0
13 12 1 0 0 0 0
M END
> <Name>
Benzene, 1,1'-oxybis-
> <Source>
DSSTox2DMolFile
> <Tox>
5.405
> <CAS>
101-84-8
$$$$
CDK
16 17 0 0 0 0 0 0 0 0999 V2000
5.7537 -2.6605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9044 -1.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6029 -1.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9044 -0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0551 -2.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6029 -0.6628 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4522 -2.6605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0551 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2059 -1.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3015 -1.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2059 -0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1507 -2.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3015 -0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1507 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
3 6 2 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
9 5 2 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
11 9 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
12 14 1 0 0 0 0
15 13 2 0 0 0 0
14 16 2 0 0 0 0
16 15 1 0 0 0 0
M END
> <Name>
Thiourea, N,N'-diphenyl-
> <Source>
DSSTox2DMolFile
> <Tox>
3.532
> <CAS>
102-08-9
$$$$
CDK
9 9 0 0 0 0 0 0 0 0999 V2000
1.9925 -1.1548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3269 -1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3283 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9910 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9910 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3194 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3194 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9836 -1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
8 5 2 0 0 0 0
7 9 2 0 0 0 0
9 8 1 0 0 0 0
M END
> <Name>
Benzenamine, N-ethyl-
> <Source>
DSSTox2DMolFile
> <Tox>
5.460
> <CAS>
103-69-5
$$$$
CDK
9 9 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.3304 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 -2.6607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4555 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4555 -0.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6073 -2.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6073 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7591 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7591 -0.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
8 6 2 0 0 0 0
7 9 2 0 0 0 0
9 8 1 0 0 0 0
M END
> <Name>
Isothiocyanic acid, phenyl ester
> <Source>
DSSTox2DMolFile
> <Tox>
6.131
> <CAS>
103-72-0
$$$$
CDK
10 10 0 0 0 0 0 0 0 0999 V2000
0.0000 -2.6612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -0.6682 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3041 -2.6612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4561 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4561 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6082 -2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6082 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7602 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7602 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
9 7 2 0 0 0 0
8 10 2 0 0 0 0
10 9 1 0 0 0 0
M END
> <Name>
Urea, 1-phenyl-2-thio-
> <Source>
DSSTox2DMolFile
> <Tox>
3.412
> <CAS>
103-85-5
$$$$
CDK
9 9 0 0 0 0 0 0 0 0999 V2000
0.6638 -1.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9915 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 -2.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 -2.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6529 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9806 -1.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
4 6 1 0 0 0 0
7 5 2 0 0 0 0
6 8 2 0 0 0 0
8 7 1 0 0 0 0
8 9 1 0 0 0 0
M END
> <Name>
Benzenamine, 4-methoxy-
> <Source>
DSSTox2DMolFile
> <Tox>
5.572
> <CAS>
104-94-9
$$$$
CDK
8 7 0 0 0 0 0 0 0 0999 V2000
3.4577 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4577 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6103 -1.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3051 -1.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7628 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1526 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7628 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
M END
> <Name>
Urea, 1,3-diethyl-2-thio-
> <Source>
DSSTox2DMolFile
> <Tox>
2.836
> <CAS>
105-55-5
$$$$
CDK
9 9 0 0 0 0 0 0 0 0999 V2000
4.6082 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4561 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4561 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3041 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6082 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3041 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
6 8 2 0 0 0 0
8 7 1 0 0 0 0
8 9 1 0 0 0 0
M END
> <Name>
Phenol, 2,4-dimethyl-
> <Source>
DSSTox2DMolFile
> <Tox>
4.765
> <CAS>
105-67-9
$$$$
CDK
8 8 0 0 0 0 0 0 0 0999 V2000
3.9843 0.8467 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.9883 0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4902 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4902 1.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4941 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4941 1.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9961 0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 2 0 0 0 0
2 4 1 0 0 0 0
5 3 1 0 0 0 0
4 6 2 0 0 0 0
7 5 2 0 0 0 0
6 7 1 0 0 0 0
8 7 1 0 0 0 0
M END
> <Name>
Phenol, 4-bromo-
> <Source>
NIST2DMolFile
> <Tox>
4.464
> <CAS>
106-41-2
$$$$
CDK
8 8 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3201 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
6 4 2 0 0 0 0
5 7 2 0 0 0 0
7 6 1 0 0 0 0
7 8 1 0 0 0 0
M END
> <Name>
Benzene, 1,4-dimethyl-
> <Source>
DSSTox2DMolFile
> <Tox>
3.517
> <CAS>
106-42-3
$$$$
CDK
8 8 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3201 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
6 4 2 0 0 0 0
5 7 2 0 0 0 0
7 6 1 0 0 0 0
7 8 1 0 0 0 0
M END
> <Name>
Phenol, 4-methyl-
> <Source>
DSSTox2DMolFile
> <Tox>
3.710
> <CAS>
106-44-5
$$$$
CDK
8 8 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.1545 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3201 -1.1545 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
6 4 2 0 0 0 0
5 7 2 0 0 0 0
7 6 1 0 0 0 0
7 8 1 0 0 0 0
M END
> <Name>
Benzene, 1,4-dichloro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.130
> <CAS>
106-46-7
$$$$
CDK
8 8 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.1545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3201 -1.1545 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
6 4 2 0 0 0 0
5 7 2 0 0 0 0
7 6 1 0 0 0 0
7 8 1 0 0 0 0
M END
> <Name>
Benzenamine, 4-chloro-
> <Source>
DSSTox2DMolFile
> <Tox>
6.407
> <CAS>
106-47-8
$$$$
CDK
5 5 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.1519 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 -1.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9687 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6336 -1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
4 5 1 0 0 0 0
M END
> <Name>
Propane, 1-chloro-2,3-epoxy-
> <Source>
DSSTox2DMolFile
> <Tox>
3.600
> <CAS>
106-89-8
$$$$
CDK
4 3 0 0 0 0 0 0 0 0999 V2000
1.3307 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9877 -1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3184 -1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
M END
> <Name>
1-Propanethiol
> <Source>
DSSTox2DMolFile
> <Tox>
6.104
> <CAS>
107-03-9
$$$$
CDK
4 3 0 0 0 0 0 0 0 0999 V2000
0.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3061 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 -0.6638 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
M END
> <Name>
Ethane, 1,2-dichloro-
> <Source>
DSSTox2DMolFile
> <Tox>
2.527
> <CAS>
107-06-2
$$$$
CDK
4 3 0 0 0 0 0 0 0 0999 V2000
0.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3061 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
M END
> <Name>
Ethanol, 2-chloro-
> <Source>
DSSTox2DMolFile
> <Tox>
2.582
> <CAS>
107-07-3
$$$$
CDK
4 3 0 0 0 0 0 0 0 0999 V2000
0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3061 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
M END
> <Name>
2-Propen-1-amine
> <Source>
DSSTox2DMolFile
> <Tox>
3.128
> <CAS>
107-11-9
$$$$
CDK
4 3 0 0 0 0 0 0 0 0999 V2000
0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3061 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 -0.6638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
M END
> <Name>
1,2-Ethanediamine
> <Source>
DSSTox2DMolFile
> <Tox>
3.356
> <CAS>
107-15-3
$$$$
CDK
4 3 0 0 0 0 0 0 0 0999 V2000
1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3061 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
M END
> <Name>
Ethylene glycol
> <Source>
DSSTox2DMolFile
> <Tox>
0.117
> <CAS>
107-21-1
$$$$
CDK
6 5 0 0 0 0 0 0 0 0999 V2000
4.6084 -1.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4563 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3042 -1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4563 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1521 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
M END
> <Name>
Butanoic acid
> <Source>
DSSTox2DMolFile
> <Tox>
3.160
> <CAS>
107-92-6
$$$$
CDK
7 6 0 0 0 0 0 0 0 0999 V2000
2.3037 -1.9950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4555 -1.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 -1.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4555 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6073 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
M END
> <Name>
2-Propanamine, N-(1-methylethyl)-
> <Source>
DSSTox2DMolFile
> <Tox>
2.354
> <CAS>
108-18-9
$$$$
CDK
8 8 0 0 0 0 0 0 0 0999 V2000
0.0000 -2.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3040 -2.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3040 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4560 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4560 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6080 -2.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
6 4 2 0 0 0 0
5 7 2 0 0 0 0
7 6 1 0 0 0 0
6 8 1 0 0 0 0
M END
> <Name>
Benzene, 1,3-dimethyl-
> <Source>
DSSTox2DMolFile
> <Tox>
3.467
> <CAS>
108-38-3
$$$$
CDK
8 8 0 0 0 0 0 0 0 0999 V2000
2.2879 -1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1319 -1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2879 -3.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1319 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1319 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4559 -4.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
8 5 1 0 0 0 0
8 6 2 0 0 0 0
M END
> <Name>
Phenol, 3-methyl-
> <Source>
DSSTox2DMolFile
> <Tox>
3.760
> <CAS>
108-39-4
$$$$
CDK
8 8 0 0 0 0 0 0 0 0999 V2000
0.0000 -2.6588 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3040 -2.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3040 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4560 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4560 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6080 -2.6588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
6 4 2 0 0 0 0
5 7 2 0 0 0 0
7 6 1 0 0 0 0
6 8 1 0 0 0 0
M END
> <Name>
Benzenamine, 3-chloro-
> <Source>
DSSTox2DMolFile
> <Tox>
6.106
> <CAS>
108-42-9
$$$$
CDK
8 8 0 0 0 0 0 0 0 0999 V2000
2.3043 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4564 -1.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1521 -1.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3043 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4564 -3.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1521 -3.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3043 -3.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
6 3 2 0 0 0 0
5 7 2 0 0 0 0
7 6 1 0 0 0 0
6 8 1 0 0 0 0
M END
> <Name>
Benzenamine, 3-methyl-
> <Source>
DSSTox2DMolFile
> <Tox>
5.167
> <CAS>
108-44-1
$$$$
CDK
7 7 0 0 0 0 0 0 0 0999 V2000
0.5038 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5114 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0152 0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5038 1.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5114 1.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0228 0.8565 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
1 3 1 0 0 0 0
4 2 1 0 0 0 0
3 5 1 0 0 0 0
6 4 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
M END
> <Name>
Cyclohexane, bromo-
> <Source>
NIST2DMolFile
> <Tox>
3.890
> <CAS>
108-85-0
$$$$
CDK
7 7 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3282 -1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0023 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0023 -2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3305 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3305 -2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9886 -1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
6 4 2 0 0 0 0
5 7 2 0 0 0 0
7 6 1 0 0 0 0
M END
> <Name>
Benzene, methyl-
> <Source>
DSSTox2DMolFile
> <Tox>
2.975
> <CAS>
108-88-3
$$$$
CDK
7 7 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.1496 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9958 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9958 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9916 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
6 4 2 0 0 0 0
5 7 2 0 0 0 0
7 6 1 0 0 0 0
M END
> <Name>
Benzene, chloro-
> <Source>
DSSTox2DMolFile
> <Tox>
3.937
> <CAS>
108-90-7
$$$$
CDK
7 7 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9958 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9958 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9916 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
6 4 2 0 0 0 0
5 7 2 0 0 0 0
7 6 1 0 0 0 0
M END
> <Name>
Phenol, pure
> <Source>
DSSTox2DMolFile
> <Tox>
3.850
> <CAS>
108-95-2
$$$$
CDK
5 4 0 0 0 0 0 0 0 0999 V2000
0.0000 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1525 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3050 -0.6638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6099 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
M END
> <Name>
Ethanamine, N-ethyl-
> <Source>
DSSTox2DMolFile
> <Tox>
3.116
> <CAS>
109-89-7
$$$$
CDK
5 5 0 0 0 0 0 0 0 0999 V2000
1.7409 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1519 -1.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4110 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 -2.0465 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
5 3 2 0 0 0 0
4 5 1 0 0 0 0
M END
> <Name>
Thiophene
> <Source>
DSSTox2DMolFile
> <Tox>
2.423
> <CAS>
110-02-1
$$$$
CDK
6 6 0 0 0 0 0 0 0 0999 V2000
2.3036 -1.9950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3036 -0.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
5 3 2 0 0 0 0
4 6 2 0 0 0 0
6 5 1 0 0 0 0
M END
> <Name>
Pyridine
> <Source>
DSSTox2DMolFile
> <Tox>
1.829
> <CAS>
110-86-1
$$$$
CDK
7 6 0 0 0 0 0 0 0 0999 V2000
0.0000 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1548 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3027 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6122 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7601 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9149 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
M END
> <Name>
Ethanol, 2,2'-iminobis-
> <Source>
DSSTox2DMolFile
> <Tox>
2.980
> <CAS>
111-42-2
$$$$
CDK
8 7 0 0 0 0 0 0 0 0999 V2000
8.0744 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9197 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7651 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6105 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4639 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1546 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.6621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
M END
> <Name>
Heptyl alcohol
> <Source>
DSSTox2DMolFile
> <Tox>
3.233
> <CAS>
111-70-6
$$$$
CDK
9 8 0 0 0 0 0 0 0 0999 V2000
0.0000 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1525 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3050 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6099 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7624 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9149 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0674 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2199 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
M END
> <Name>
Ethanol, 2-(2-ethoxyethoxy)-
> <Source>
DSSTox2DMolFile
> <Tox>
1.531
> <CAS>
111-90-0
$$$$
CDK
9 8 0 0 0 0 0 0 0 0999 V2000
5.7436 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6004 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4756 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0760 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2679 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2192 -0.6638 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1432 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.6638 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
M END
> <Name>
Ethane, 1,1'-(methylenebis(oxy))bis(2-chloro-
> <Source>
DSSTox2DMolFile
> <Tox>
2.935
> <CAS>
111-91-1
$$$$
CDK
15 15 0 0 0 0 0 0 0 0999 V2000
5.3224 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9884 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3248 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3248 -2.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9884 -3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3224 -3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3248 -4.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9860 -4.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9884 -5.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 -4.6105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3224 -5.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3272 -5.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.7579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 -6.9123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3248 -6.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
9 7 2 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
11 9 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
M END
> <Name>
Carbamic acid, methyl-, o-isopropoxyphenyl ester
> <Source>
DSSTox2DMolFile
> <Tox>
5.220
> <CAS>
114-26-1
$$$$
CDK
6 5 0 0 0 0 0 0 0 0999 V2000
1.1503 -1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4870 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8169 -2.3040 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.8169 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3040 -0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4542 -1.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
5 6 1 0 0 0 0
M END
> <Name>
Ethanol, 2,2,2-trichloro-
> <Source>
DSSTox2DMolFile
> <Tox>
3.004
> <CAS>
115-20-8
$$$$
CDK
19 21 0 0 0 0 0 0 0 0999 V2000
1.8155 -4.4809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2461 -3.4329 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9873 -4.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7082 -2.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8703 -3.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8552 -2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8208 -2.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3639 -3.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5124 -1.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9483 -3.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 -0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9100 -4.1013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.2206 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 -1.3369 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.4517 -4.5965 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1659 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8785 -0.1238 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.2522 -2.1373 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
8 7 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
14 19 1 0 0 0 0
M END
> <Name>
6,9-Methano-2,4,3-benzodioxathiepin, 6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-, 3-oxide
> <Source>
DSSTox2DMolFile
> <Tox>
6.126
> <CAS>
115-29-7
$$$$
CDK
23 25 0 0 0 0 0 0 0 0999 V2000
1.9924 -6.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 -6.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6627 -5.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9924 -4.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9940 -5.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 -4.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6551 -4.6551 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.8095 -5.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5006 -3.9847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3161 -3.5006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5006 -2.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6474 -3.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3555 -1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6551 -1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3178 -2.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3178 -4.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3555 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6551 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6491 -2.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6491 -4.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5006 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3101 -3.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
5 3 2 0 0 0 0
3 6 1 0 0 0 0
4 7 2 0 0 0 0
7 5 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
19 15 2 0 0 0 0
16 20 1 0 0 0 0
21 17 2 0 0 0 0
18 22 2 0 0 0 0
22 19 1 0 0 0 0
20 23 2 0 0 0 0
23 21 1 0 0 0 0
M END
> <Name>
Phosphoric acid, triphenyl ester
> <Source>
DSSTox2DMolFile
> <Tox>
5.514
> <CAS>
115-86-6
$$$$
CDK
12 11 0 0 0 0 0 0 0 0999 V2000
0.8456 -0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9938 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1497 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3343 -2.4825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6609 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2978 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4537 -1.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6019 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6019 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7578 -1.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7578 -3.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 2 0 0 0 0
4 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
M END
> <Name>
Propionaldehyde, 2-methyl-2-(methylthio)-, O-(methylcarbamoyl)oxime
> <Source>
DSSTox2DMolFile
> <Tox>
5.514
> <CAS>
116-06-3
$$$$
CDK
19 20 0 0 0 0 0 0 0 0999 V2000
1.5115 -3.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6636 -4.6084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8157 -5.2720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3272 -3.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -5.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6636 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6545 -3.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6636 -6.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6636 -5.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3272 -1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3181 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3181 -4.6084 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -8.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -6.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6545 -1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6636 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6636 -8.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3181 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -9.2167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
11 7 2 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
14 9 2 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
15 11 1 0 0 0 0
13 17 2 0 0 0 0
17 14 1 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
M END
> <Name>
Benzene, 1,2,4-trichloro-5-((4-chlorophenyl)sulfonyl)-
> <Source>
DSSTox2DMolFile
> <Tox>
4.711
> <CAS>
116-29-0
$$$$
CDK
28 28 0 0 0 0 0 0 0 0999 V2000
7.9814 -3.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3086 -4.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9814 -5.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9784 -4.6023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3116 -5.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3086 -6.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3209 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9691 -6.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9691 -4.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9814 -8.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9907 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3116 -8.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2993 -4.6023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3116 -3.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3179 -4.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3179 -2.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9691 -2.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9877 -4.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9877 -2.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2993 -2.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3302 -5.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9721 -1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9721 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3023 -1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3023 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9598 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2900 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
10 6 2 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
12 10 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
M END
> <Name>
1,2-Benzenedicarboxylic acid, bis(2-ethylhexyl) ester
> <Source>
DSSTox2DMolFile
> <Tox>
4.550
> <CAS>
117-81-7
$$$$
CDK
10 10 0 0 0 0 0 0 0 0999 V2000
5.3182 -2.3028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 -2.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3239 -3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3239 -1.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 -4.6056 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.9943 -3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9943 -1.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.3296 -2.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3028 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
4 8 1 0 0 0 0
6 9 2 0 0 0 0
9 7 1 0 0 0 0
9 10 1 0 0 0 0
M END
> <Name>
Phenol, 2,4,6-tribromo-
> <Source>
DSSTox2DMolFile
> <Tox>
6.906
> <CAS>
118-79-6
$$$$
CDK
16 16 0 0 0 0 0 0 0 0999 V2000
4.6045 -2.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7643 -1.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4517 -1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6045 -3.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9034 -1.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7643 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2988 -2.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4517 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4517 -3.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1391 -1.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2988 -3.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4517 -5.3225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1391 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2988 -5.9921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6045 -5.9921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
2 5 1 0 0 0 0
2 6 2 0 0 0 0
7 3 2 0 0 0 0
3 8 1 0 0 0 0
9 4 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
12 9 1 0 0 0 0
9 11 2 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
M CHG 1 2 1
M CHG 1 5 -1
M CHG 1 10 1
M CHG 1 12 1
M CHG 1 13 -1
M CHG 1 15 -1
M END
> <Name>
Benzene, 2-methyl-1,3,5-trinitro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.409
> <CAS>
118-96-7
$$$$
CDK
9 10 0 0 0 0 0 0 0 0999 V2000
3.5678 -0.2561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3404 -1.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3004 -0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5678 -2.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3004 -2.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1589 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1589 -2.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 2 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
5 4 1 0 0 0 0
5 7 1 0 0 0 0
6 8 2 0 0 0 0
7 9 2 0 0 0 0
9 8 1 0 0 0 0
M END
> <Name>
1H-Indole
> <Source>
DSSTox2DMolFile
> <Tox>
5.069
> <CAS>
120-72-9
$$$$
CDK
9 9 0 0 0 0 0 0 0 0999 V2000
0.0000 -2.6589 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3041 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3041 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4561 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4561 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6082 -2.6589 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
5 8 2 0 0 0 0
8 7 1 0 0 0 0
7 9 1 0 0 0 0
M END
> <Name>
Phenol, 2,4-dichloro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.797
> <CAS>
120-83-2
$$$$
CDK
6 6 0 0 0 0 0 0 0 0999 V2000
0.0000 -1.0738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3304 -1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1104 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1104 -2.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 -0.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 -1.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
6 4 1 0 0 0 0
5 6 1 0 0 0 0
M END
> <Name>
2-Imidazolidinone
> <Source>
DSSTox2DMolFile
> <Tox>
1.187
> <CAS>
120-93-4
$$$$
CDK
27 28 0 0 0 0 0 0 0 0999 V2000
10.4100 3.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4636 3.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6590 4.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1571 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2644 2.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6054 4.9311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9119 5.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5671 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5633 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8046 5.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6207 1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3640 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5096 1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8736 1.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4215 0.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9272 1.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1303 2.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6782 0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1303 3.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3334 1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6322 0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3870 2.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0345 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6935 1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9464 1.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 2 0 0 0 0
8 5 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
9 8 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
14 16 1 0 0 0 0
17 16 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
20 17 2 0 0 0 0
18 21 1 0 0 0 0
21 20 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
M END
> <Name>
Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester, (1theta-(1alpha(S(Z)),3beta(E)))-
> <Source>
NIST2DMolFile
> <Tox>
7.341
> <CAS>
121-29-9
$$$$
CDK
10 10 0 0 0 0 0 0 0 0999 V2000
0.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6656 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6577 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6656 -3.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9889 -2.3040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 -3.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6545 -3.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6545 -1.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
6 4 2 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
8 6 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
M CHG 1 7 1
M CHG 1 10 -1
M END
> <Name>
Benzene, 1-chloro-3-nitro-
> <Source>
DSSTox2DMolFile
> <Tox>
3.839
> <CAS>
121-73-3
$$$$
CDK
19 18 0 0 0 0 0 0 0 0999 V2000
2.3016 -3.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4562 -3.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6031 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4562 -5.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7578 -3.9832 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6031 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3016 -5.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7578 -5.3161 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.4562 -1.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3016 -7.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4249 -5.3161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.0829 -5.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7578 -6.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4562 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3016 -1.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7494 -4.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6031 -7.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1547 -1.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
15 18 1 0 0 0 0
18 19 1 0 0 0 0
M END
> <Name>
Succinic acid, mercapto-, diethyl ester, S-ester with O,O-dimethylphosphorodithioate
> <Source>
DSSTox2DMolFile
> <Tox>
7.658
> <CAS>
121-75-5
$$$$
CDK
11 11 0 0 0 0 0 0 0 0999 V2000
0.0000 -2.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3283 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9925 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9925 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3283 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3269 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3269 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9910 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3194 -2.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9835 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9835 -3.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
6 8 2 0 0 0 0
8 7 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
M CHG 1 9 1
M CHG 1 10 -1
M END
> <Name>
Benzenamine, 2-chloro-4-nitro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.489
> <CAS>
121-87-9
$$$$
CDK
17 17 0 0 0 0 0 0 0 0999 V2000
7.5809 -4.4675 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.9085 -3.3161 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.7479 -3.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2453 -2.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0599 -2.6529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6149 -3.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9085 -1.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2114 -3.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4635 -3.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6149 -1.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3028 -3.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4635 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3028 -1.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1514 -3.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1514 -1.3264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1514 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
9 11 2 0 0 0 0
12 10 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
13 12 2 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
M CHG 1 15 1
M CHG 1 17 -1
M END
> <Name>
Phosphorothioic acid, O,O-dimethyl O-(3-methyl-4-nitrophenyl) ester
> <Source>
DSSTox2DMolFile
> <Tox>
7.753
> <CAS>
122-14-5
$$$$
CDK
14 15 0 0 0 0 0 0 0 0999 V2000
3.9928 -1.1581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6619 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6497 -2.3075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9964 -2.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9964 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9806 -2.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 -2.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6461 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6461 -3.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9770 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9770 -3.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6425 -2.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
8 5 2 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
11 8 1 0 0 0 0
9 12 1 0 0 0 0
13 10 2 0 0 0 0
12 14 2 0 0 0 0
14 13 1 0 0 0 0
M END
> <Name>
1,2-Diphenylhydrazine (9CI)
> <Source>
DSSTox2DMolFile
> <Tox>
4.653
> <CAS>
122-66-7
$$$$
CDK
10 9 0 0 0 0 0 0 0 0999 V2000
1.1513 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3027 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4540 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6053 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7670 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9184 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0697 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2210 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3724 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
M END
> <Name>
Decane
> <Source>
DSSTox2DMolFile
> <Tox>
3.898
> <CAS>
124-18-5
$$$$
CDK
3 2 0 0 0 0 0 0 0 0999 V2000
1.9960 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 -1.1517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 0 0 0 0
M END
> <Name>
Dimethylamine, in aqueous solution
> <Source>
DSSTox2DMolFile
> <Tox>
2.955
> <CAS>
124-40-3
$$$$
CDK
17 16 0 0 0 0 0 0 0 0999 V2000
9.9273 -3.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7757 -3.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6241 -3.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4726 -3.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3210 -3.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3210 -1.9954 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.6513 -1.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9908 -1.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3210 -0.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3256 -3.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4726 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -3.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6241 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3303 -4.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7757 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9273 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
M END
> <Name>
Phosphoric acid tributyl ester
> <Source>
DSSTox2DMolFile
> <Tox>
4.863
> <CAS>
126-73-8
$$$$
CDK
6 5 0 0 0 0 0 0 0 0999 V2000
1.3307 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9943 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3307 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -1.1509 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9943 -3.4563 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3053 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
M END
> <Name>
1,1,2,2-Tetrachloroethylene
> <Source>
DSSTox2DMolFile
> <Tox>
3.964
> <CAS>
127-18-4
$$$$
CDK
16 19 0 0 0 0 0 0 0 0999 V2000
2.3045 -2.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4711 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3045 -3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1551 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6205 -2.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4711 -0.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4596 -4.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1551 -4.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1551 -0.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7756 -2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6205 -3.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6205 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3160 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7756 -0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
2 5 1 0 0 0 0
2 6 2 0 0 0 0
3 7 1 0 0 0 0
3 8 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 11 2 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
12 7 2 0 0 0 0
15 8 1 0 0 0 0
9 14 2 0 0 0 0
15 10 2 0 0 0 0
16 11 1 0 0 0 0
16 13 2 0 0 0 0
M END
> <Name>
Pyrene
> <Source>
DSSTox2DMolFile
> <Tox>
6.037
> <CAS>
129-00-0
$$$$
CDK
14 14 0 0 0 0 0 0 0 0999 V2000
2.6608 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9927 -3.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9927 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9912 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6608 -4.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6623 -3.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6623 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6535 -3.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6535 -1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9927 -5.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9912 -4.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9912 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6535 -5.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
7 3 2 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 12 2 0 0 0 0
12 7 1 0 0 0 0
9 13 1 0 0 0 0
11 14 1 0 0 0 0
M END
> <Name>
1,2-Benzenedicarboxylic acid, dimethyl ester
> <Source>
DSSTox2DMolFile
> <Tox>
3.770
> <CAS>
131-11-3
$$$$
CDK
13 15 0 0 0 0 0 0 0 0999 V2000
-1.2562 0.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7276 -0.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.9448 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6334 0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7276 -0.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5805 -1.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2562 0.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4741 -0.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5804 -1.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9531 -1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6334 0.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9531 -1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4742 -0.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
7 3 1 0 0 0 0
8 4 2 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
10 8 1 0 0 0 0
12 9 1 0 0 0 0
11 13 1 0 0 0 0
13 12 2 0 0 0 0
M END
> <Name>
Dibenzothiophene
> <Source>
DougDB3DMolFile
> <Tox>
5.620
> <CAS>
132-65-0
$$$$
CDK
11 12 0 0 0 0 0 0 0 0999 V2000
2.3040 -0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3040 -1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4559 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -2.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4559 -2.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6079 -0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6079 -1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7599 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 2 0 0 0 0
4 8 2 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
9 7 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
M END
> <Name>
2-Naphthalenol
> <Source>
DSSTox2DMolFile
> <Tox>
4.610
> <CAS>
135-19-3
$$$$
CDK
12 11 0 0 0 0 0 0 0 0999 V2000
2.3008 -3.9867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3008 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1539 -1.9899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4547 -1.9899 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1539 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6085 -2.6601 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7555 -1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9094 -2.6601 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7555 -0.6633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6085 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9094 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
M END
> <Name>
Thioperoxydicarbonic diamide (((H2N)C(S))2S2), tetramethyl-
> <Source>
DSSTox2DMolFile
> <Tox>
6.059
> <CAS>
137-26-8
$$$$
CDK
10 10 0 0 0 0 0 0 0 0999 V2000
1.1532 -1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3064 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3064 -3.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 -3.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 -5.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3064 -5.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
6 3 1 0 0 0 0
5 7 1 0 0 0 0
7 6 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
M END
> <Name>
Cyclohexene, 1-methyl-4-(1-methylethenyl)-
> <Source>
DSSTox2DMolFile
> <Tox>
6.643
> <CAS>
138-86-3
$$$$
CDK
13 12 0 0 0 0 0 0 0 0999 V2000
0.0000 -5.7554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6641 -4.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9922 -4.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 -3.4520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9922 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9905 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 -1.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6546 -4.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9905 -1.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9922 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9827 -4.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9905 -5.7554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
M END
> <Name>
Glycine, N,N-bis(carboxymethyl)-
> <Source>
DSSTox2DMolFile
> <Tox>
2.736
> <CAS>
139-13-9
$$$$
CDK
15 15 0 0 0 0 0 0 0 0999 V2000
3.1745 -1.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2807 -1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5381 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3638 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8185 -0.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3792 -1.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2807 -3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2804 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4778 -1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3792 -3.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2728 -0.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9925 -3.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4778 -3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5764 -3.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 6 2 0 0 0 0
2 7 1 0 0 0 0
3 8 1 0 0 0 0
6 9 1 0 0 0 0
10 7 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 14 2 0 0 0 0
14 10 1 0 0 0 0
14 15 1 0 0 0 0
M END
> <Name>
Phenol, 4-(1,1,3,3-tetramethylbutyl)-
> <Source>
DSSTox2DMolFile
> <Tox>
6.360
> <CAS>
140-66-9
$$$$
CDK
6 5 0 0 0 0 0 0 0 0999 V2000
4.6084 -1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4563 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4563 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3042 -1.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1521 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
M END
> <Name>
Acetic acid ethyl ester
> <Source>
DSSTox2DMolFile
> <Tox>
2.078
> <CAS>
141-78-6
$$$$
CDK
5 4 0 0 0 0 0 0 0 0999 V2000
0.0000 -0.6638 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1525 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3050 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6099 -0.6638 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
M END
> <Name>
Propane, 1,3-dichloro-
> <Source>
DSSTox2DMolFile
> <Tox>
2.606
> <CAS>
142-28-9
$$$$
CDK
9 8 0 0 0 0 0 0 0 0999 V2000
0.0000 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1525 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3050 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6099 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7624 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9149 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0674 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2199 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
M END
> <Name>
Butane, 1,1'-oxybis-
> <Source>
DSSTox2DMolFile
> <Tox>
3.700
> <CAS>
142-96-1
$$$$
CDK
21 25 0 0 0 0 0 0 0 0999 V2000
3.0763 -2.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0351 -1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7125 -2.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0763 -3.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4002 -2.4813 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6781 -1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0351 -3.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4942 -0.8181 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.7125 -3.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8416 -1.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5577 -2.5016 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0818 -4.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4008 -4.7531 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6781 -3.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1446 -0.7032 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2440 -2.8600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.0844 -4.6652 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.2270 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.7611 -1.8187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3068 -2.7856 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
9 3 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
9 4 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
14 6 1 0 0 0 0
6 15 1 0 0 0 0
6 10 1 0 0 0 0
14 7 1 0 0 0 0
7 16 1 0 0 0 0
7 12 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
12 20 2 0 0 0 0
14 21 1 0 0 0 0
M END
> <Name>
1,3,4-Metheno-2H-cyclobuta(cd)pentalen-2-one, 1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-
> <Source>
DSSTox2DMolFile
> <Tox>
6.394
> <CAS>
143-50-0
$$$$
CDK
16 16 0 0 0 0 0 0 0 0999 V2000
-0.5688 1.2026 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 -0.0111 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 1.2302 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2835 2.5187 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5256 -1.2038 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7561 -0.0378 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 0.0339 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7163 3.0399 -1.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4414 3.1949 1.1463 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8684 -1.1864 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2063 -2.5533 0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0512 0.0625 -0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7983 -2.9327 -0.9420 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1277 -3.2121 1.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6559 -0.9719 -0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6198 1.1196 0.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
10 5 1 0 0 0 0
5 11 1 0 0 0 0
10 7 2 0 0 0 0
7 12 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
M CHG 1 11 1
M CHG 1 12 1
M CHG 1 14 -1
M CHG 1 16 -1
M END
> <Name>
Benzamide, 2-methyl-3,5-dinitro-
> <Source>
DougDB3DMolFile
> <Tox>
3.135
> <CAS>
148-01-6
$$$$
CDK
10 11 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6800 1.2400 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4400 0.2200 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3400 1.4000 -0.0200 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 2.6000 -0.4000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 -0.7600 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6600 1.5800 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7600 -0.3000 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 2.0400 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0200 1.0800 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
3 6 2 0 0 0 0
3 7 1 0 0 0 0
7 5 1 0 0 0 0
6 8 1 0 0 0 0
9 7 2 0 0 0 0
8 10 2 0 0 0 0
10 9 1 0 0 0 0
M END
> <Name>
2(3H)-Benzothiazolethione
> <Source>
NIH3DMolFile
> <Tox>
4.494
> <CAS>
149-30-4
$$$$
CDK
9 9 0 0 0 0 0 0 0 0999 V2000
5.7605 -2.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6084 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4563 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6084 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3042 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4563 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1521 -2.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3042 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
6 4 2 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
8 6 1 0 0 0 0
7 9 1 0 0 0 0
M END
> <Name>
Phenol, 3-methoxy-
> <Source>
DSSTox2DMolFile
> <Tox>
3.480
> <CAS>
150-19-6
$$$$
CDK
4 3 0 0 0 0 0 0 0 0999 V2000
0.0000 -2.2971 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6704 -1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0006 -1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6711 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
M END
> <Name>
Ethene, 1,2-dichloro-, (E)- (9CI)
> <Source>
DSSTox2DMolFile
> <Tox>
2.644
> <CAS>
156-60-5
$$$$
CDK
17 20 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 -1.2800 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1600 0.6800 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 -1.8800 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4200 0.1000 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6000 -1.1800 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 -3.1800 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8200 -1.9000 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6000 -3.8600 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1200 -1.5000 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7400 -3.1800 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9000 -2.5800 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7400 -0.3600 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0800 -3.6000 -1.2000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3000 -2.6000 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1600 -0.3400 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9200 -1.4600 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
5 3 2 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
6 5 1 0 0 0 0
6 8 1 0 0 0 0
9 7 2 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
11 9 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
14 11 1 0 0 0 0
12 15 2 0 0 0 0
12 14 1 0 0 0 0
16 13 1 0 0 0 0
15 17 1 0 0 0 0
17 16 2 0 0 0 0
M END
> <Name>
Benzo(b)naphtho(1,2-d)furan
> <Source>
NIH3DMolFile
> <Tox>
4.737
> <CAS>
205-39-0
$$$$
CDK
17 20 0 0 0 0 0 0 0 0999 V2000
-2.0852 -0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3707 -1.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0852 -0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6563 -0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3707 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6563 -0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3707 1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0582 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6563 1.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8428 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0582 1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1784 -0.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3278 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8428 1.3966 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9989 -0.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1482 0.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4838 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
2 4 2 0 0 0 0
5 3 1 0 0 0 0
4 6 1 0 0 0 0
6 5 1 0 0 0 0
5 7 2 0 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
10 8 1 0 0 0 0
11 8 1 0 0 0 0
9 11 2 0 0 0 0
12 10 1 0 0 0 0
13 10 2 0 0 0 0
11 14 1 0 0 0 0
15 12 2 0 0 0 0
14 13 1 0 0 0 0
13 16 1 0 0 0 0
17 15 1 0 0 0 0
16 17 2 0 0 0 0
M END
> <Name>
Benzo(b)naphtho(1,2-d)thiophene
> <Source>
Smiles
> <Tox>
6.027
> <CAS>
205-43-6
$$$$
CDK
16 19 0 0 0 0 0 0 0 0999 V2000
4.4365 -2.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3124 -1.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5273 -1.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4365 -3.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3124 -0.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2149 -2.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5273 -0.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6514 -2.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5273 -4.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2149 -3.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4365 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0975 -1.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6514 -3.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0975 -4.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 2 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
5 11 2 0 0 0 0
10 6 2 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
8 13 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
12 15 2 0 0 0 0
14 16 2 0 0 0 0
16 15 1 0 0 0 0
M END
> <Name>
Fluoranthene
> <Source>
DSSTox2DMolFile
> <Tox>
6.260
> <CAS>
206-44-0
$$$$
CDK
16 16 0 0 0 0 0 0 0 0999 V2000
5.4978 -2.9728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.6529 -2.3012 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.9813 -1.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7990 -1.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3155 -3.4563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6561 -1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9541 -2.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6497 -3.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9935 -2.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9935 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6594 -2.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6594 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 -1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6626 -1.1551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
9 11 1 0 0 0 0
12 10 2 0 0 0 0
11 13 2 0 0 0 0
13 12 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
M CHG 1 14 1
M CHG 1 16 -1
M END
> <Name>
Phosphorothioic acid, O,O-dimethyl O-(4-nitrophenyl) ester
> <Source>
DSSTox2DMolFile
> <Tox>
7.236
> <CAS>
298-00-0
$$$$
CDK
19 19 0 0 0 0 0 0 0 0999 V2000
4.8313 -4.1140 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9808 -3.4571 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.3153 -2.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1389 -2.7916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6463 -4.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9930 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1389 -1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9773 -4.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3275 -3.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3275 -1.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2884 -0.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6428 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9965 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9965 -1.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3310 -2.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3310 -4.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3310 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9965 -5.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
14 10 2 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 14 1 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
M END
> <Name>
Phosphorothioic acid, O,O-diethyl O-(6-methyl-2-(1-methylethyl)-4-pyrimidinyl) ester
> <Source>
DSSTox2DMolFile
> <Tox>
8.182
> <CAS>
333-41-5
$$$$
CDK
7 7 0 0 0 0 0 0 0 0999 V2000
2.5107 1.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3141 1.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5566 1.6068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5107 0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0043 0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5566 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
4 1 1 0 0 0 0
3 5 1 0 0 0 0
6 4 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
M END
> <Name>
4-Imidazolidinone, 2-thioxo-
> <Source>
NIST2DMolFile
> <Tox>
3.768
> <CAS>
503-87-7
$$$$
CDK
3 2 0 0 0 0 0 0 0 0999 V2000
2.6600 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0 0 0 0
2 3 1 0 0 0 0
M END
> <Name>
Cyanogen chloride ((CN)Cl)
> <Source>
DSSTox2DMolFile
> <Tox>
6.151
> <CAS>
506-77-4
$$$$
CDK
11 11 0 0 0 0 0 0 0 0999 V2000
1.7612 0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7612 1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9057 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9057 1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9057 2.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7612 3.4217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0503 3.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6166 2.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 2.3650 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
1 3 1 0 0 0 0
4 2 1 0 0 0 0
3 5 2 0 0 0 0
6 4 2 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
8 10 2 0 0 0 0
10 11 2 0 0 0 0
M END
> <Name>
Benzoyl isothiocyanate
> <Source>
NIST2DMolFile
> <Tox>
4.934
> <CAS>
532-55-8
$$$$
CDK
6 5 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4800 -0.6600 -1.2200 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 -0.1600 -2.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8600 1.1800 -2.6400 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6400 -0.8800 -3.4600 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 -0.5000 -4.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
M END
> <Name>
Urea, 1,3-dimethyl-2-thio-
> <Source>
NIH3DMolFile
> <Tox>
3.800
> <CAS>
534-13-4
$$$$
CDK
14 14 0 0 0 0 0 0 0 0999 V2000
3.9918 -5.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3275 -4.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9929 -4.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9918 -3.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3286 -5.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3286 -3.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3275 -2.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3205 -3.4532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9929 -2.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9848 -2.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9848 -4.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3286 -1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9929 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
4 8 1 0 0 0 0
6 9 2 0 0 0 0
9 7 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
M CHG 1 8 1
M CHG 1 10 -1
M CHG 1 12 1
M CHG 1 13 -1
M END
> <Name>
Phenol, 2-methyl-4,6-dinitro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.792
> <CAS>
534-52-1
$$$$
CDK
9 9 0 0 0 0 0 0 0 0999 V2000
1.1521 -2.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3042 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3042 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4563 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4563 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6084 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6084 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7605 -2.6614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
7 5 2 0 0 0 0
6 8 2 0 0 0 0
8 7 1 0 0 0 0
7 9 1 0 0 0 0
M END
> <Name>
Benzenamine, 3-methoxy-
> <Source>
DSSTox2DMolFile
> <Tox>
5.643
> <CAS>
536-90-3
$$$$
CDK
5 4 0 0 0 0 0 0 0 0999 V2000
2.2970 -0.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4455 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1485 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5940 -0.6707 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.6707 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
5 3 1 0 0 0 0
M END
> <Name>
1-Propene, 1,3-dichloro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.392
> <CAS>
542-75-6
$$$$
CDK
5 4 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8737 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7474 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6725 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5462 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 2 0 0 0 0
M END
> <Name>
Isothiocyanic acid, ethyl ester
> <Source>
NIST2DMolFile
> <Tox>
5.307
> <CAS>
542-85-8
$$$$
CDK
9 9 0 0 0 0 0 0 0 0999 V2000
4.6082 -2.6589 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4561 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3041 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4561 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3041 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6082 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.6589 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
6 4 2 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
9 6 1 0 0 0 0
M END
> <Name>
Benzenamine, 2,4-dichloro-
> <Source>
DSSTox2DMolFile
> <Tox>
5.434
> <CAS>
554-00-7
$$$$
CDK
9 9 0 0 0 0 0 0 0 0999 V2000
3.4525 -1.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4525 -3.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 -1.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5972 -1.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 -3.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1447 -1.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1447 -3.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
M END
> <Name>
Phenol, 2,6-dimethyl-
> <Source>
DSSTox2DMolFile
> <Tox>
4.038
> <CAS>
576-26-1
$$$$
CDK
9 9 0 0 0 0 0 0 0 0999 V2000
0.2596 2.2777 -0.1211 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3055 0.9660 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4596 -0.1897 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6826 0.8513 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1784 -1.4316 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9371 -0.1416 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2922 -0.3939 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5423 -1.5377 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7094 -0.7088 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
7 4 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
8 7 2 0 0 0 0
M END
> <Name>
Aniline, o-ethyl- (8CI)
> <Source>
DougDB3DMolFile
> <Tox>
4.178
> <CAS>
578-54-1
$$$$
CDK
10 10 0 0 0 0 0 0 0 0999 V2000
1.1393 -1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2965 -1.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1393 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2965 -3.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1393 -4.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1393 -5.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2965 -5.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
6 3 1 0 0 0 0
5 7 1 0 0 0 0
7 6 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
M END
> <Name>
Cyclohexene, 3-methyl-6-(1-methylethylidene)- (9CI)
> <Source>
DSSTox2DMolFile
> <Tox>
4.728
> <CAS>
586-62-9
$$$$
CDK
9 9 0 0 0 0 0 0 0 0999 V2000
5.9806 -1.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6529 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 -2.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 -2.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9915 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6638 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
6 4 2 0 0 0 0
5 7 2 0 0 0 0
7 6 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
M END
> <Name>
Aniline, p-ethyl- (8CI)
> <Source>
DSSTox2DMolFile
> <Tox>
6.129
> <CAS>
589-16-2
$$$$
CDK
7 6 0 0 0 0 0 0 0 0999 V2000
2.6112 2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7576 2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6112 1.0043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8537 2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4649 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3186 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 2 0 0 0 0
4 6 1 0 0 0 0
5 7 2 0 0 0 0
M END
> <Name>
Isothiocyanic acid, butyl ester
> <Source>
NIST2DMolFile
> <Tox>
5.428
> <CAS>
592-82-5
$$$$
CDK
5 4 0 0 0 0 0 0 0 0999 V2000
1.7492 1.4993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8496 0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8496 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.4993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
M END
> <Name>
Pseudourea, 1-methyl-2-thio- (7CI)
> <Source>
NIST2DMolFile
> <Tox>
3.977
> <CAS>
598-52-7
$$$$
CDK
13 13 0 0 0 0 0 0 0 0999 V2000
4.5940 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5940 -3.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4441 -1.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7497 -1.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4441 -4.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2884 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4441 -0.6555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2884 -3.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1384 -1.9894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2884 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5940 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.6621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1384 -0.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
6 3 2 0 0 0 0
3 7 1 0 0 0 0
5 8 2 0 0 0 0
8 6 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
M CHG 1 7 1
M CHG 1 9 1
M CHG 1 10 -1
M CHG 1 12 -1
M END
> <Name>
Benzene, 1-methyl-2,3-dinitro-
> <Source>
DSSTox2DMolFile
> <Tox>
5.441
> <CAS>
602-01-7
$$$$
CDK
11 11 0 0 0 0 0 0 0 0999 V2000
3.4504 -0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4504 -2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3141 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6005 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3141 -2.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6005 -2.6683 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1501 -0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1501 -2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3141 -3.9932 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.6683 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
M END
> <Name>
Benzene, pentachloro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.674
> <CAS>
608-93-5
$$$$
CDK
11 11 0 0 0 0 0 0 0 0999 V2000
5.3194 -2.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9835 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9835 -3.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9910 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3269 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3269 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9925 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9925 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9910 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3283 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3037 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
8 6 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
10 8 1 0 0 0 0
10 11 1 0 0 0 0
M CHG 1 1 1
M CHG 1 3 -1
M END
> <Name>
Benzene, 2,4-dichloro-1-nitro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.660
> <CAS>
611-06-3
$$$$
CDK
11 11 0 0 0 0 0 0 0 0999 V2000
2.6277 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6277 1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7687 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4868 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7687 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9096 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9096 1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7687 2.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6277 3.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9096 3.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
5 2 1 0 0 0 0
3 6 2 0 0 0 0
7 5 2 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
8 10 2 0 0 0 0
8 11 2 0 0 0 0
M END
> <Name>
Benzene, 1,3-dichloro-5-nitro-
> <Source>
NIST2DMolFile
> <Tox>
4.408
> <CAS>
618-62-2
$$$$
CDK
10 10 0 0 0 0 0 0 0 0999 V2000
7.3155 -2.3044 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9841 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6526 -2.3044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9869 -1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6628 -1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9971 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9971 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6657 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6657 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
9 7 2 0 0 0 0
8 10 2 0 0 0 0
10 9 1 0 0 0 0
M END
> <Name>
Benzene, (isothiocyanatomethyl)-
> <Source>
DSSTox2DMolFile
> <Tox>
6.540
> <CAS>
622-78-6
$$$$
CDK
6 5 0 0 0 0 0 0 0 0999 V2000
1.7391 1.4906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8944 0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5838 0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8944 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.4906 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4781 1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
3 6 1 0 0 0 0
M END
> <Name>
Urea, 1-ethyl-2-thio-
> <Source>
NIST2DMolFile
> <Tox>
3.872
> <CAS>
625-53-6
$$$$
CDK
9 9 0 0 0 0 0 0 0 0999 V2000
0.0000 -3.9949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1552 -3.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1552 -2.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3104 -3.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3104 -1.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 -3.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 -2.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3104 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.6025 -3.9949 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 2 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
M END
> <Name>
Benzenamine, 3,5-dichloro-
> <Source>
DSSTox2DMolFile
> <Tox>
5.160
> <CAS>
626-43-7
$$$$
CDK
6 5 0 0 0 0 0 0 0 0999 V2000
1.8169 -2.3040 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1503 -1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3040 -0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.8169 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4870 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4542 -1.1537 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
M END
> <Name>
Ethane, 1,1,1,2-tetrachloro-
> <Source>
DSSTox2DMolFile
> <Tox>
3.845
> <CAS>
630-20-6
$$$$
CDK
8 7 0 0 0 0 0 0 0 0999 V2000
2.5884 0.9955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7422 1.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5884 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4844 1.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8960 0.9955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7422 2.4888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8960 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
M END
> <Name>
Urea, 1,1,3,3-tetramethyl-
> <Source>
NIST2DMolFile
> <Tox>
1.603
> <CAS>
632-22-4
$$$$
CDK
10 10 0 0 0 0 0 0 0 0999 V2000
0.0000 -2.3081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3296 -2.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9943 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9943 -3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3296 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3239 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3239 -3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 -2.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3182 -2.3081 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
9 7 1 0 0 0 0
9 10 1 0 0 0 0
M END
> <Name>
Benzenamine, 2,3,4-trichloro- (9CI)
> <Source>
DSSTox2DMolFile
> <Tox>
5.430
> <CAS>
634-67-3
$$$$
CDK
11 11 0 0 0 0 0 0 0 0999 V2000
2.4450 0.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4772 0.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9543 1.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9543 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0187 1.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9678 0.0509 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4450 2.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9731 1.7828 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4772 2.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.7828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9543 3.5146 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
5 2 1 0 0 0 0
2 6 1 0 0 0 0
3 7 2 0 0 0 0
3 8 1 0 0 0 0
9 5 2 0 0 0 0
5 10 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
M END
> <Name>
Benzenamine, 2,3,4,5-tetrachloro-
> <Source>
NIST2DMolFile
> <Tox>
5.557
> <CAS>
634-83-3
$$$$
CDK
10 10 0 0 0 0 0 0 0 0999 V2000
5.3182 -2.3028 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 -2.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3239 -3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3239 -1.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 -4.6056 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9943 -3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9943 -1.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3296 -2.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3028 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
4 8 1 0 0 0 0
6 9 2 0 0 0 0
9 7 1 0 0 0 0
9 10 1 0 0 0 0
M END
> <Name>
Benzene, 1,2,3,5-tetrachloro-
> <Source>
DSSTox2DMolFile
> <Tox>
5.133
> <CAS>
634-90-2
$$$$
CDK
10 10 0 0 0 0 0 0 0 0999 V2000
2.9989 3.4487 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4991 2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9989 1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4994 2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9985 1.7493 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4991 0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9996 1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4994 0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.7493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9996 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 2 0 0 0 0
2 4 1 0 0 0 0
5 3 1 0 0 0 0
6 3 1 0 0 0 0
4 7 2 0 0 0 0
8 6 2 0 0 0 0
7 8 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
M END
> <Name>
Aniline, 2,4,5-trichloro- (8CI)
> <Source>
NIST2DMolFile
> <Tox>
4.762
> <CAS>
636-30-6
$$$$
CDK
11 10 0 0 0 0 0 0 0 0999 V2000
1.3337 -1.9906 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.3337 -0.6569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3337 -3.3243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6634 -1.9906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1911 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1752 -3.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4723 -3.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3402 -3.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3402 -0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
M END
> <Name>
Phosphoric triamide, hexamethyl-
> <Source>
DSSTox2DMolFile
> <Tox>
1.429
> <CAS>
680-31-9
$$$$
CDK
13 12 0 0 0 0 0 0 0 0999 V2000
10.3634 -1.3242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5149 -1.9921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2119 -1.9921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3634 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0604 -1.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9090 -1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7575 -1.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6060 -1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4545 -1.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3030 -1.9921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1515 -1.3242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1515 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
12 11 1 0 0 0 0
11 13 2 0 0 0 0
M CHG 1 1 1
M CHG 1 4 -1
M CHG 1 11 1
M CHG 1 12 -1
M END
> <Name>
Ethanol, 2,2'-oxybis-, dinitrate
> <Source>
DSSTox2DMolFile
> <Tox>
3.338
> <CAS>
693-21-0
$$$$
CDK
13 13 0 0 0 0 0 0 0 0999 V2000
2.3011 -2.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1540 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4552 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.6605 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1540 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4552 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6092 -2.6605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3011 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7563 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7563 -0.6634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9103 -2.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9103 -3.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
6 3 2 0 0 0 0
3 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
9 6 1 0 0 0 0
7 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
M END
> <Name>
Propanamide, N-(3,4-dichlorophenyl)-
> <Source>
DSSTox2DMolFile
> <Tox>
4.639
> <CAS>
709-98-8
$$$$
CDK
11 12 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1600 0.9000 -1.1400 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2000 0.3600 -2.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7200 1.6200 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 2.4800 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9000 0.9200 -1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6400 3.0000 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2800 3.5000 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0800 1.7000 -1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8200 3.7600 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0400 3.1000 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
6 4 2 0 0 0 0
7 4 1 0 0 0 0
8 5 2 0 0 0 0
6 9 1 0 0 0 0
10 7 2 0 0 0 0
7 8 1 0 0 0 0
9 11 2 0 0 0 0
11 10 1 0 0 0 0
M END
> <Name>
Benzo(b)thiophene 1,1-dioxide
> <Source>
NIH3DMolFile
> <Tox>
4.074
> <CAS>
825-44-5
$$$$
CDK
12 13 0 0 0 0 0 0 0 0999 V2000
-1.5225 1.0304 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4745 0.0985 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1857 0.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1562 -1.2943 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8994 0.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1826 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8214 1.6548 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8497 -1.6921 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5552 -1.0600 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1409 1.2882 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5191 -0.0789 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9594 -0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
6 3 1 0 0 0 0
7 3 2 0 0 0 0
4 8 2 0 0 0 0
8 6 1 0 0 0 0
6 9 2 0 0 0 0
10 7 1 0 0 0 0
9 11 1 0 0 0 0
11 10 2 0 0 0 0
11 12 1 0 0 0 0
M END
> <Name>
Quinoline, 2,6-dimethyl-
> <Source>
DougDB3DMolFile
> <Tox>
3.617
> <CAS>
877-43-0
$$$$
CDK
11 11 0 0 0 0 0 0 0 0999 V2000
1.3317 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9952 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3268 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9904 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9904 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9952 -3.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3268 -3.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 -4.6078 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9904 -4.6078 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
4 8 1 0 0 0 0
6 9 2 0 0 0 0
9 7 1 0 0 0 0
7 10 1 0 0 0 0
9 11 1 0 0 0 0
M END
> <Name>
Phenol, 2,3,5,6-tetrachloro-
> <Source>
DSSTox2DMolFile
> <Tox>
5.609
> <CAS>
935-95-5
$$$$
CDK
19 21 0 0 0 0 0 0 0 0999 V2000
3.2962 3.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5202 3.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8359 2.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0308 4.4817 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9905 2.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9284 3.9498 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2693 1.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9275 3.4402 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0274 2.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5371 1.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1985 1.5834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0037 1.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2729 3.4776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0726 0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6828 1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8514 0.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9064 0.1631 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5443 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
3 1 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
7 3 1 0 0 0 0
3 8 1 6 0 0 0
3 9 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 6 0 0 0
10 7 1 0 0 0 0
12 7 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
16 12 1 0 0 0 0
15 17 1 0 0 0 0
18 16 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
M END
> <Name>
6,9-Methano-2,4,3-benzodioxathiepin, 6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-, 3-oxide, alpha-isomer (3alpha,5a beta,6alpha,9alpha,9a beta)-
> <Source>
NIST2DMolFile
> <Tox>
5.538
> <CAS>
959-98-8
$$$$
CDK
14 14 0 0 0 0 0 0 0 0999 V2000
-0.9560 0.9238 -0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1838 -0.4273 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3369 1.3543 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1721 -1.3513 0.2680 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4897 -0.9101 0.2122 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3827 0.4935 0.1708 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6018 3.0954 -0.1642 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1023 -0.8515 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6253 -0.0852 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3894 3.3100 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1903 -1.6917 0.5833 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9398 -0.8112 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1129 -3.1487 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4705 -3.5469 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
6 3 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
8 6 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
M END
> <Name>
1,3,5-Triazine-2,4-diamine, N,N'-diethyl-6-(methylthio)- (9CI)
> <Source>
DougDB3DMolFile
> <Tox>
3.630
> <CAS>
1014-70-6
$$$$
CDK
18 21 0 0 0 0 0 0 0 0999 V2000
0.9997 -2.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4127 -1.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2863 -3.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4260 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9856 -1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5063 -0.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9992 -0.5199 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7459 -2.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4132 -4.5521 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9856 -3.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9320 -1.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4729 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6998 -0.8864 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3657 -4.0122 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1119 -3.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1383 -2.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5385 -0.5865 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.6648 -3.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
8 3 1 0 0 0 0
3 9 1 0 0 0 0
10 5 1 0 0 0 0
5 11 1 0 0 0 0
8 6 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
10 15 1 0 0 0 0
16 11 1 0 0 0 0
11 17 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 18 1 0 0 0 0
M END
> <Name>
2,5-Methano-2H-indeno(1,2-b)oxirene, 2,3,4,5,6,7,7-heptachloro-1a,1b,5,5a,6,6a-hexahydro-, (1aalpha,1bbeta,2alpha,5alpha,5abeta,6beta,6aalpha)-
> <Source>
DSSTox2DMolFile
> <Tox>
6.210
> <CAS>
1024-57-3
$$$$
CDK
20 22 0 0 0 0 0 0 0 0999 V2000
3.8342 1.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6365 1.1858 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4902 1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4784 3.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2967 1.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0950 1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1740 0.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7274 3.8342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.5575 4.2690 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0318 2.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6920 0.6720 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.4944 2.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3044 1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4230 0.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 3.4784 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.1663 2.5298 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7115 1.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7510 0.6324 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3162 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
5 1 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
10 4 1 0 0 0 0
5 11 1 0 0 0 0
12 5 2 0 0 0 0
6 10 1 0 0 0 0
13 6 1 0 0 0 0
7 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
12 16 1 0 0 0 0
17 13 1 0 0 0 0
14 18 1 0 0 0 0
18 17 1 0 0 0 0
18 19 2 0 0 0 0
18 20 2 0 0 0 0
M END
> <Name>
5-Norbornene-2,3-dimethanol, 1,4,5,6,7,7-hexachloro-, cyclic sulfate
> <Source>
NIST2DMolFile
> <Tox>
5.300
> <CAS>
1031-07-8
$$$$
CDK
10 9 0 0 0 0 0 0 0 0999 V2000
5.7567 -1.3423 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.0925 -0.1799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6151 -1.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4348 -2.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9191 -0.6573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4734 -1.3285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3179 -1.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1624 -1.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1624 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
3 6 1 0 0 0 0
6 7 1 0 0 0 0
8 7 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
M END
> <Name>
Glycine, N-(phosphonomethyl)-
> <Source>
DSSTox2DMolFile
> <Tox>
3.908
> <CAS>
1071-83-6
$$$$
CDK
25 26 0 0 0 0 0 0 0 0999 V2000
3.9377 -5.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6088 -4.6088 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.4566 -3.9504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2672 -3.4566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7609 -5.2798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3044 -4.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6088 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9005 -4.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3044 -5.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 -3.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2672 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2793 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0527 -5.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 -6.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6088 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6083 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0527 -6.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2049 -4.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2793 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2049 -7.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3570 -5.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5092 -4.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6614 -5.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
15 10 2 0 0 0 0
11 16 1 0 0 0 0
17 12 2 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 20 2 0 0 0 0
20 15 1 0 0 0 0
16 21 2 0 0 0 0
21 17 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
M END
> <Name>
Phosphoric acid, 2-ethylhexyl diphenyl ester
> <Source>
DSSTox2DMolFile
> <Tox>
6.383
> <CAS>
1241-94-7
$$$$
CDK
10 11 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3800 1.4600 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 1.9800 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5200 2.5600 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7400 3.3600 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8800 1.2400 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2400 4.1200 -0.3800 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9400 4.0600 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1200 1.9400 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1400 3.3400 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
7 4 1 0 0 0 0
5 8 1 0 0 0 0
5 7 1 0 0 0 0
9 6 2 0 0 0 0
8 10 2 0 0 0 0
10 9 1 0 0 0 0
M END
> <Name>
Benzo(b)thiophene, 3-methyl- (8CI)(9CI)
> <Source>
NIH3DMolFile
> <Tox>
4.756
> <CAS>
1455-18-1
$$$$
CDK
8 7 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4800 0.3600 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9000 1.1000 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 1.3400 0.9600 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 0.6000 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2400 0.9000 2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5600 1.9400 3.0200 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3600 -0.7200 2.6200 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
M END
> <Name>
Urea, 1-butyl-2-thio-
> <Source>
NIH3DMolFile
> <Tox>
3.849
> <CAS>
1516-32-1
$$$$
CDK
9 9 0 0 0 0 0 0 0 0999 V2000
1.1520 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3041 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3041 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4561 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4561 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6082 -2.6589 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
7 3 2 0 0 0 0
5 8 2 0 0 0 0
8 7 1 0 0 0 0
7 9 1 0 0 0 0
M END
> <Name>
Phenol, 4-chloro-2-methyl-
> <Source>
DSSTox2DMolFile
> <Tox>
5.692
> <CAS>
1570-64-5
$$$$
CDK
10 10 0 0 0 0 0 0 0 0999 V2000
-1.1678 0.7084 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8647 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1294 1.6634 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4460 1.1859 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4575 -1.0947 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1042 -1.8111 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1897 1.2177 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4280 3.1182 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4739 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0815 -0.6568 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
7 3 1 0 0 0 0
3 8 1 0 0 0 0
5 9 1 0 0 0 0
9 7 2 0 0 0 0
9 10 1 0 0 0 0
M END
> <Name>
o-Cresol, 4,6-dichloro- (8CI)
> <Source>
DougDB3DMolFile
> <Tox>
5.615
> <CAS>
1570-65-6
$$$$
CDK
23 23 0 0 0 0 0 0 0 0999 V2000
5.7594 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7594 -1.3362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6075 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9113 -1.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6075 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4557 -1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4557 -3.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7594 -3.9901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4557 -5.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9113 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7594 -5.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 -1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6075 -5.9898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 -5.9898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0632 -3.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9113 -5.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8154 -0.1843 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4884 -2.4881 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.6727 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.2151 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0632 -5.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
9 6 2 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
10 9 1 0 0 0 0
9 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
M CHG 1 2 1
M CHG 1 4 -1
M CHG 1 11 1
M CHG 1 16 -1
M END
> <Name>
p-Toluidine, alpha,alpha,alpha-trifluoro-2,6-dinitro-N,N-dipropyl-
> <Source>
DSSTox2DMolFile
> <Tox>
6.240
> <CAS>
1582-09-8
$$$$
CDK
14 13 0 0 0 0 0 0 0 0999 V2000
4.6040 -2.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7773 -1.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4712 -1.9905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1057 -0.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4408 -3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9344 -1.3189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3142 -2.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2628 -0.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5898 -2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0914 -0.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1571 -1.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1571 -0.6554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3142 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
M END
> <Name>
Propionaldehyde, 2-methyl-2-(methylsulfonyl)-, O-(methylcarbamoyl)oxime
> <Source>
DSSTox2DMolFile
> <Tox>
5.900
> <CAS>
1646-88-4
$$$$
CDK
19 20 0 0 0 0 0 0 0 0999 V2000
-0.0163 -0.0122 -1.4755 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1727 -0.0051 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1847 -0.0071 -0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7915 1.2132 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7969 -1.2177 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3254 0.0027 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3127 -0.0129 -1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0204 1.2172 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0787 2.6747 -0.7983 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0257 -1.2103 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0907 -2.6861 -0.7738 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5962 0.0068 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5763 -0.0089 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6242 0.0062 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7285 0.0010 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1061 0.0131 1.3947 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.0944 0.0055 0.9310 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0698 -0.0014 0.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2141 0.0161 2.1409 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
3 6 1 0 0 0 0
3 7 2 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
10 5 1 0 0 0 0
5 11 1 0 0 0 0
6 12 2 0 0 0 0
13 7 1 0 0 0 0
8 14 1 0 0 0 0
14 10 2 0 0 0 0
12 15 1 0 0 0 0
15 13 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
M CHG 1 17 1
M CHG 1 19 -1
M END
> <Name>
Ether, p-nitrophenyl 2,4,6-trichlorophenyl
> <Source>
DougDB3DMolFile
> <Tox>
5.876
> <CAS>
1836-77-7
$$$$
CDK
14 14 0 0 0 0 0 0 0 0999 V2000
3.9898 -1.1504 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3248 -2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9898 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9949 -2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3248 -4.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3197 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3299 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3299 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9949 -4.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9898 -5.7586 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.6497 -3.4578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.4578 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6650 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3299 -5.7586 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
4 8 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 11 3 0 0 0 0
9 7 1 0 0 0 0
7 12 1 0 0 0 0
8 13 3 0 0 0 0
9 14 1 0 0 0 0
M END
> <Name>
1,3-Benzenedicarbonitrile, 2,4,5,6-tetrachloro-
> <Source>
DSSTox2DMolFile
> <Tox>
6.217
> <CAS>
1897-45-6
$$$$
CDK
13 13 0 0 0 0 0 0 0 0999 V2000
3.4803 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3395 -1.3493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4803 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6327 -1.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1813 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3395 -3.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6327 -4.0015 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.6327 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7908 -1.9805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1813 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.3493 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3395 -5.3102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0116 -3.9899 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
10 5 1 0 0 0 0
5 11 1 0 0 0 0
10 6 2 0 0 0 0
6 12 1 0 0 0 0
10 13 1 0 0 0 0
M END
> <Name>
2-Pyridinecarboxylic acid, 4-amino-3,5,6-trichloro-
> <Source>
DSSTox2DMolFile
> <Tox>
3.678
> <CAS>
1918-02-1
$$$$
CDK
20 21 0 0 0 0 0 0 0 0999 V2000
-5.9742 -0.7872 0.2832 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7698 -0.0606 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1986 0.0442 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1759 -2.0689 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8208 0.8856 -0.9414 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5701 -0.5613 0.3863 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2717 0.0415 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8555 0.7259 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3838 -0.1309 1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5665 1.2406 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0961 0.3790 1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3073 1.0649 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 1.7125 0.0764 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6609 0.9015 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6449 -0.4652 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8690 1.5767 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8461 -1.1610 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0613 0.8707 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0440 -0.4921 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4986 -1.3428 -0.1673 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
8 10 2 0 0 0 0
11 9 1 0 0 0 0
10 12 1 0 0 0 0
12 11 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
18 16 1 0 0 0 0
17 19 1 0 0 0 0
19 18 2 0 0 0 0
19 20 1 0 0 0 0
M END
> <Name>
Urea, 3-(p-(p-chlorophenoxy)phenyl)-1,1-dimethyl-
> <Source>
DougDB3DMolFile
> <Tox>
4.994
> <CAS>
1982-47-4
$$$$
CDK
13 14 0 0 0 0 0 0 0 0999 V2000
3.7258 0.4976 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1763 -0.6280 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3859 0.8619 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2828 -1.3921 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4848 0.0952 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9406 -1.0356 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0673 0.4755 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9250 -0.4876 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2961 1.8011 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2633 -0.1109 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6379 2.1611 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6304 1.2077 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4611 -1.2735 0.2844 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
2 4 2 0 0 0 0
5 3 1 0 0 0 0
4 6 1 0 0 0 0
6 5 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
8 10 2 0 0 0 0
11 9 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
12 11 2 0 0 0 0
M END
> <Name>
1,1'-Biphenyl, 3-chloro-
> <Source>
DougDB3DMolFile
> <Tox>
5.642
> <CAS>
2051-61-8
$$$$
CDK
13 14 0 0 0 0 0 0 0 0999 V2000
4.2470 0.0020 -0.0026 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5614 -0.0013 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8745 -1.1101 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8745 1.1068 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4853 -1.1091 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4854 1.1052 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2168 -0.0019 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6856 -0.0008 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3906 -1.1044 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3867 1.1043 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7805 -1.0986 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7767 1.1017 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4750 0.0024 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
3 5 2 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
M END
> <Name>
1,1'-Biphenyl, 4-chloro- (9CI)
> <Source>
DougDB3DMolFile
> <Tox>
5.652
> <CAS>
2051-62-9
$$$$
CDK
11 11 0 0 0 0 0 0 0 0999 V2000
5.7578 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6046 -2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7578 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9109 -2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4595 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9109 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0641 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 -2.6612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0641 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.3306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 2 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
9 7 1 0 0 0 0
8 10 2 0 0 0 0
10 11 2 0 0 0 0
M END
> <Name>
Isothiocyanic acid, phenethyl ester
> <Source>
DSSTox2DMolFile
> <Tox>
6.099
> <CAS>
2257-09-2
$$$$
CDK
16 15 0 0 0 0 0 0 0 0999 V2000
2.6602 -1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0192 -2.3077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0224 -1.1699 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0192 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6602 -3.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6811 -2.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6874 -2.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0224 -3.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0192 -4.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0255 -2.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6826 -1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6826 -3.4455 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.0255 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.0127 -1.1699 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
12 7 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
M END
> <Name>
Carbamothioic acid, bis(1-methylethyl)-, S-(2,3,3-trichloro-2-propenyl) ester
> <Source>
DSSTox2DMolFile
> <Tox>
6.728
> <CAS>
2303-17-5
$$$$
CDK
16 17 0 0 0 0 0 0 0 0999 V2000
3.9942 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3163 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3239 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3239 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9867 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9867 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9925 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9942 -4.6087 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9925 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3181 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3163 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.3181 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3314 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9792 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3090 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.3106 -2.3090 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
9 4 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
12 6 2 0 0 0 0
7 13 2 0 0 0 0
13 9 1 0 0 0 0
10 14 2 0 0 0 0
14 12 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
M END
> <Name>
1,1'-Biphenyl, 2,2',4,4'-tetrachloro-
> <Source>
DSSTox2DMolFile
> <Tox>
6.988
> <CAS>
2437-79-8
$$$$
CDK
13 13 0 0 0 0 0 0 0 0999 V2000
0.1333 1.6738 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1503 1.0874 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2718 0.8542 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3615 3.0152 -0.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2845 -0.3051 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2587 1.9065 -0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1221 -0.5318 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8088 1.5211 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1474 -1.1101 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7968 -1.0250 -0.1580 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0088 2.1234 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4770 -1.5095 0.1214 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3070 -2.7779 0.0388 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
7 3 1 0 0 0 0
3 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
9 7 2 0 0 0 0
7 12 1 0 0 0 0
9 13 1 0 0 0 0
M END
> <Name>
Phenol, 2,3,4,5-tetrachloro-6-methoxy-
> <Source>
DougDB3DMolFile
> <Tox>
6.272
> <CAS>
2539-17-5
$$$$
CDK
12 12 0 0 0 0 0 0 0 0999 V2000
3.4567 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1647 1.2078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4567 2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0824 2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1647 3.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 3.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4567 4.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5808 3.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.6233 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0824 4.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1647 6.0389 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 6.0389 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
7 5 2 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
10 7 1 0 0 0 0
7 11 1 0 0 0 0
10 12 1 0 0 0 0
M END
> <Name>
Phenol, 2,3,4-trichloro-6-methoxy-
> <Source>
IndexNet2DMolFile
> <Tox>
5.375
> <CAS>
2668-24-8
$$$$
CDK
12 12 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1800 0.2200 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6400 -1.2000 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8800 -0.9000 -1.7000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 1.4400 -0.3800 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0400 -1.2200 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0800 -2.4000 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 1.8200 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7200 -2.4400 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6000 -3.6200 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 2.5000 -2.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0000 -3.6400 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
3 6 2 0 0 0 0
3 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
10 7 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
12 10 1 0 0 0 0
M END
> <Name>
Urea, 1-ethyl-3-phenyl-2-thio- (8CI)
> <Source>
NIH3DMolFile
> <Tox>
3.352
> <CAS>
2741-06-2
$$$$
CDK
14 16 0 0 0 0 0 0 0 0999 V2000
1.9739 -1.1564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6518 -2.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6319 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6580 -1.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9678 -2.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0072 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9678 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6391 -1.1564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6258 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7045 -3.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9750 -1.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9750 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6462 -2.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 2 0 0 0 0
9 5 2 0 0 0 0
5 10 1 0 0 0 0
6 11 2 0 0 0 0
9 7 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
12 14 2 0 0 0 0
14 13 1 0 0 0 0
M CHG 1 1 1
M CHG 1 9 1
M END
> <Name>
Dipyrido(1,2-a:2',1'-c)pyrazinediium, 6,7-dihydro-
> <Source>
DSSTox2DMolFile
> <Tox>
5.138
> <CAS>
2764-72-9
$$$$
CDK
18 18 0 0 0 0 0 0 0 0999 V2000
6.4226 -4.6073 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7591 -3.4555 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.6073 -4.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0957 -2.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9109 -2.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4555 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7591 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0627 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3036 -4.1189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4555 -2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0957 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2146 -2.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3036 -1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6073 -1.4559 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 -2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1189 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4559 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
14 10 2 0 0 0 0
10 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
16 14 1 0 0 0 0
16 18 1 0 0 0 0
M END
> <Name>
Phosphorothioic acid, O,O-diethyl O-(3,5,6-trichloro-2-pyridinyl) ester
> <Source>
DSSTox2DMolFile
> <Tox>
8.545
> <CAS>
2921-88-2
$$$$
CDK
11 11 0 0 0 0 0 0 0 0999 V2000
3.9900 -2.3046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6557 -1.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6557 -3.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6584 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9973 -3.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9973 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6658 -3.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6658 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6584 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
8 6 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
10 8 1 0 0 0 0
8 11 1 0 0 0 0
M CHG 1 1 1
M CHG 1 3 -1
M END
> <Name>
Benzene, 1,2-dichloro-3-nitro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.627
> <CAS>
3209-22-1
$$$$
CDK
8 7 0 0 0 0 0 0 0 0999 V2000
1.1083 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7579 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4588 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1083 -2.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4074 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7579 -0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1907 -1.4000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0569 -1.0250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 1 0 0 0
2 5 1 0 0 0 0
2 6 1 1 0 0 0
3 7 1 0 0 0 0
5 8 1 0 0 0 0
M END
> <Name>
2,3-Butanediol, 1,4-dimercapto-, (R*,R*)- (+-)- (9CI)
> <Source>
IndexNet2DMolFile
> <Tox>
3.757
> <CAS>
3483-12-3
$$$$
CDK
16 17 0 0 0 0 0 0 0 0999 V2000
-0.0091 1.8803 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0434 2.9702 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2397 1.0415 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2354 1.0094 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7673 0.4798 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 0.8078 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4494 0.1931 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1788 1.0278 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9113 -0.3068 -1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0178 0.0235 1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5903 -0.5940 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3236 0.2437 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5303 -0.5312 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5231 -0.5632 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9184 -1.4850 0.0164 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.9100 -1.5158 0.1189 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 9 2 0 0 0 0
10 6 1 0 0 0 0
7 11 2 0 0 0 0
12 8 1 0 0 0 0
9 13 1 0 0 0 0
13 10 2 0 0 0 0
11 14 1 0 0 0 0
14 12 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
M END
> <Name>
Benzene, 1,1'-ethylidenebis(4-chloro-
> <Source>
DougDB3DMolFile
> <Tox>
6.856
> <CAS>
3547-04-4
$$$$
CDK
12 12 0 0 0 0 0 0 0 0999 V2000
6.0910 1.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2352 2.0639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9467 1.1075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3795 1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4734 2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3795 0.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6176 1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4734 0.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6176 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7115 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8558 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.0068 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
2 4 1 0 0 0 0
5 4 2 0 0 0 0
4 6 1 0 0 0 0
7 5 1 0 0 0 0
6 8 2 0 0 0 0
9 7 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 2 0 0 0 0
M END
> <Name>
Isothiocyanic acid, 1,4-phenylenedi-
> <Source>
NIST2DMolFile
> <Tox>
6.397
> <CAS>
4044-65-9
$$$$
CDK
11 11 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2200 -0.1800 -0.8200 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 0.8600 -1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8600 -1.4000 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3800 0.4400 -2.6600 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4200 2.4800 -1.1800 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2600 -1.4200 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1400 -2.6000 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9400 -2.6600 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8000 -3.8200 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2000 -3.8600 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
7 9 1 0 0 0 0
10 8 2 0 0 0 0
9 11 2 0 0 0 0
11 10 1 0 0 0 0
M END
> <Name>
1-Methyl-1-phenylthiourea
> <Source>
NIH3DMolFile
> <Tox>
3.237
> <CAS>
4104-75-0
$$$$
CDK
11 11 0 0 0 0 0 0 0 0999 V2000
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3316 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9934 -1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3249 -1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9867 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9867 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3183 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3183 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9801 -1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3116 -1.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9734 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
8 6 2 0 0 0 0
7 9 2 0 0 0 0
9 8 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
M END
> <Name>
Benzene, 1-methoxy-4-(1-propenyl)-, (E)-
> <Source>
DSSTox2DMolFile
> <Tox>
7.337
> <CAS>
4180-23-8
$$$$
CDK
34 37 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 0.8200 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8000 0.0800 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4800 0.9200 -2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9200 2.3000 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 0.2400 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 -0.2600 -2.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2200 2.2000 -1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 3.1000 -1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3800 2.7200 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5400 2.5600 0.5800 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5000 1.7000 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0800 -0.2400 -3.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4800 -0.2000 -1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7000 -1.4600 -2.2600 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7000 4.0000 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7000 2.0000 -1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9200 -1.6000 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 0.5000 -1.7400 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1000 4.4600 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8800 1.0000 -1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2200 3.4400 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2600 1.9000 -3.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9600 -1.5400 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3200 5.6400 -1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2800 1.6200 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3600 3.8400 -2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1800 -2.9000 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2400 0.6000 -1.6800 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3800 2.7000 -2.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2000 -2.8400 2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -4.0000 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -3.2400 1.6600 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1600 2.1600 -3.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
7 4 1 0 0 0 0
4 8 1 0 0 0 0
9 5 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
13 7 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
12 10 1 0 0 0 0
10 16 2 0 0 0 0
12 17 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
20 16 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
22 20 1 0 0 0 0
20 25 2 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
24 28 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
28 33 1 0 0 0 0
30 34 1 0 0 0 0
M END
> <Name>
Cholest-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2-beta,3-beta,5-beta,22R)- (9CI)
> <Source>
NIH3DMolFile
> <Tox>
5.291
> <CAS>
5289-74-7
$$$$
CDK
6 5 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 -0.6800 -1.1800 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 -2.0400 -1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1400 0.1400 -2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9600 -2.4800 -2.4800 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0200 -3.0400 -0.0400 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
M END
> <Name>
Urea, 1,1-dimethyl-2-thio- (8CI)
> <Source>
NIH3DMolFile
> <Tox>
3.395
> <CAS>
6972-05-0
$$$$
CDK
7 6 0 0 0 0 0 0 0 0999 V2000
1.9962 -1.3252 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6710 -1.3252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3381 -1.3252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 -2.6538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1479 -3.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
3 6 1 0 0 0 0
5 7 1 0 0 0 0
M END
> <Name>
Phosphoramidothioic acid, O,S-dimethyl ester
> <Source>
DSSTox2DMolFile
> <Tox>
6.618
> <CAS>
10265-92-6
$$$$
CDK
14 15 0 0 0 0 0 0 0 0999 V2000
5.6792 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3464 -2.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3532 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6792 -3.6360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6724 -2.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5693 -2.4101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5693 -0.2585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3395 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3017 -2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3017 -0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1509 -2.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1509 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
3 6 2 0 0 0 0
3 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
10 7 1 0 0 0 0
9 11 2 0 0 0 0
9 10 1 0 0 0 0
12 10 2 0 0 0 0
11 13 1 0 0 0 0
14 12 1 0 0 0 0
13 14 2 0 0 0 0
M END
> <Name>
Carbamic acid, 1H-benzimidazol-2-yl-, methyl ester
> <Source>
DSSTox2DMolFile
> <Tox>
6.269
> <CAS>
10605-21-7
$$$$
CDK
51 58 0 0 0 0 0 0 0 0999 V2000
2.2551 4.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0360 3.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1131 2.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9263 2.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5638 1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7995 2.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7055 0.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1144 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3059 1.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3202 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6885 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2617 0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1840 -0.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8685 2.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1085 1.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9444 -0.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5516 -1.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0864 0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2631 -1.0652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6180 2.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3437 2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8667 1.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3988 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7695 -1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7433 -1.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2539 -1.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6817 -2.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4395 1.2413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4539 2.8289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8321 3.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9053 2.8373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2703 3.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2132 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5963 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7433 -2.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4540 -1.9457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 -2.8298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2097 -2.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3482 3.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0250 -2.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8294 -1.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5056 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4378 -3.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1744 -3.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3548 -1.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6721 -2.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5252 -2.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0123 -3.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2230 -3.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2995 -2.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
12 10 1 0 0 0 0
13 10 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
17 12 1 0 0 0 0
12 18 1 0 0 0 0
16 13 1 0 0 0 0
13 19 1 0 0 0 0
20 14 1 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
24 17 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
18 20 1 0 0 0 0
29 19 1 0 0 0 0
19 24 1 0 0 0 0
21 30 2 0 0 0 0
21 31 1 0 0 0 0
22 32 2 0 0 0 0
22 33 1 0 0 0 0
23 29 1 0 0 0 0
24 34 1 0 0 0 0
26 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
28 38 2 0 0 0 0
28 39 1 0 0 0 0
33 40 1 0 0 0 0
35 41 1 0 0 0 0
35 42 1 0 0 0 0
43 36 1 0 0 0 0
36 44 1 0 0 0 0
36 37 1 0 0 0 0
39 45 1 0 0 0 0
41 43 1 0 0 0 0
42 46 1 0 0 0 0
47 43 1 0 0 0 0
46 48 1 0 0 0 0
46 47 1 0 0 0 0
49 47 1 0 0 0 0
47 50 1 0 0 0 0
48 51 1 0 0 0 0
51 49 2 0 0 0 0
M END
> <Name>
1H,7H-Naphtho(1,8-bc:4,4a-c')difuran-5,10a(8H)-dicarboxylic acid, 10-(acetyloxy)octahydro-3,5-dihydroxy-4-methyl-8-((2-methyl-1-oxo-2-butenyl)oxy)-4-(3a,6a,7,7a-tetrahydro-6a-hydroxy-7a-methyl-2,7-methanofuro(2,3-b)oxireno(e)oxepin-1a(2H)-yl)-, dimethyl e
> <Source>
Smiles
> <Tox>
6.064
> <CAS>
11141-17-6
$$$$
CDK
33 36 0 0 0 0 0 0 0 0999 V2000
0.3688 1.4320 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 0.0151 0.7146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8600 1.7561 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3663 1.9888 1.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3923 1.1574 2.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0511 3.2729 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1766 3.5076 2.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3134 3.8247 2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8981 4.0507 3.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7768 4.1466 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4646 5.3313 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2820 5.5363 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2991 4.0957 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7469 6.0883 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 5.8842 3.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9942 6.2988 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9970 4.8879 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4912 6.3229 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6870 7.7946 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 5.6618 -1.8095 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0926 7.3526 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 6.8380 1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9430 8.3550 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2564 8.0872 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8982 9.0466 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 8.8269 0.7058 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2980 7.0704 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0620 9.7811 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9254 9.9963 -1.8608 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7814 10.6468 -1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9452 11.3813 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3993 12.3631 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7396 12.1485 -2.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
14 12 2 0 0 0 0
12 16 1 0 0 0 0
17 13 1 0 0 0 0
18 16 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
23 21 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
M END
> <Name>
Cholest-7-en-6-one, 2,3,14,20,22-pentahydroxy-, (2beta,3beta,5beta,22R)-
> <Source>
Chemidplus3DMolFile
> <Tox>
6.424
> <CAS>
13408-56-5
$$$$
CDK
10 11 0 0 0 0 0 0 0 0999 V2000
1.2127 2.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2127 0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4253 2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4253 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5913 2.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5913 0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9439 2.5652 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9439 0.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7835 1.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
6 3 2 0 0 0 0
4 7 2 0 0 0 0
7 6 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
10 8 1 0 0 0 0
9 10 2 0 0 0 0
M END
> <Name>
Benzo(b)thiophene, 5-methyl-
> <Source>
IndexNet2DMolFile
> <Tox>
4.025
> <CAS>
14315-14-1
$$$$
CDK
14 13 0 0 0 0 0 0 0 0999 V2000
-1.1171 -0.6233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4134 -1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6357 0.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3021 -0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4304 0.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5129 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5587 1.1349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3278 -0.2383 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0829 1.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8464 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8528 1.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0454 2.4685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5501 -1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6614 -0.7516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
M END
> <Name>
Carbamothioic acid, S,S'-(2-(dimethylamino)-1,3-propanediyl) ester (9CI)
> <Source>
Smiles
> <Tox>
7.375
> <CAS>
15263-53-3
$$$$
CDK
15 16 0 0 0 0 0 0 0 0999 V2000
4.1977 2.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5969 2.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4981 3.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4981 1.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2965 1.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2965 3.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0988 3.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1977 4.8506 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0988 1.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6957 1.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6957 3.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3992 2.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3992 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.3953 2.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4253 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
9 4 2 0 0 0 0
5 10 1 0 0 0 0
11 6 2 0 0 0 0
7 12 2 0 0 0 0
12 9 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
14 11 1 0 0 0 0
12 15 1 0 0 0 0
M END
> <Name>
1,1'-Biphenyl, 2,4,5-trichloro-
> <Source>
IndexNet2DMolFile
> <Tox>
5.640
> <CAS>
15862-07-4
$$$$
CDK
27 30 0 0 0 0 0 0 0 0999 V2000
-2.4251 0.6739 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4401 1.6640 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7434 1.1581 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9219 -0.7240 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0240 3.0771 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0158 1.2261 -1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6187 0.2727 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5530 -1.7508 0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5943 -1.0460 0.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8738 -0.0274 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3795 -0.0233 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7489 -0.9372 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6068 0.4677 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5935 -0.3941 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1435 -0.8404 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9622 -0.2391 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7906 -0.3124 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8147 -0.9177 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0510 -0.7445 -1.5982 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6704 -1.1145 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0592 -1.6307 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0512 -0.5824 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6899 0.1894 -1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3484 -0.3788 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6173 1.1548 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2762 0.5871 1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9118 1.3545 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
7 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
16 13 1 0 0 0 0
17 14 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
19 17 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
26 24 1 0 0 0 0
25 27 1 0 0 0 0
27 26 2 0 0 0 0
M END
> <Name>
Cyclopropanecarboxylic acid, 3-(cyclopentylidenemethyl)-2,2-dimethyl-, (5-(phenylmethyl)-3-furanyl)methyl ester, (1R-trans)-
> <Source>
DougDB3DMolFile
> <Tox>
8.164
> <CAS>
22431-62-5
$$$$
CDK
22 22 0 0 0 0 0 0 0 0999 V2000
3.4629 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6449 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4629 -2.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3178 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7714 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2901 -2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7714 -2.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9073 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2901 -3.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1358 -1.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0800 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4998 -4.6264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1358 -4.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6449 -3.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7714 -4.6264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6449 -2.6318 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.9165 -3.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9165 -2.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0616 -4.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2343 -3.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
9 6 2 0 0 0 0
6 10 1 0 0 0 0
8 11 1 0 0 0 0
12 9 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
15 12 1 0 0 0 0
13 16 2 0 0 0 0
16 14 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
M END
> <Name>
Carbamic acid, (1,2-phenylenebis(iminocarbonothioyl))bis-, dimethyl ester
> <Source>
DSSTox2DMolFile
> <Tox>
4.330
> <CAS>
23564-05-8
$$$$
CDK
22 23 0 0 0 0 0 0 0 0999 V2000
-1.3431 -2.8070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0747 -2.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2128 -1.7534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5364 -1.2138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7777 -3.6626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5049 -1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8877 -0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4178 -0.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3749 0.2160 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9682 0.5249 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7952 -1.0593 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8228 0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8798 1.5741 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7078 -0.0142 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7382 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2935 1.7478 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2443 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1043 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6563 2.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3497 2.5708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.5565 0.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2116 1.2570 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
3 6 2 0 0 0 0
4 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 2 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
14 11 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
17 14 2 0 0 0 0
15 18 2 0 0 0 0
19 16 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
21 19 2 0 0 0 0
21 22 1 0 0 0 0
M END
> <Name>
Carbonimidic dihydrazide, bis((4-chlorophenyl)methylene)-
> <Source>
DougDB3DMolFile
> <Tox>
6.649
> <CAS>
25875-51-8
$$$$
CDK
19 19 0 0 0 0 0 0 0 0999 V2000
3.4439 -2.0074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3020 -2.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6041 -2.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3020 -3.9871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1418 -2.0074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7459 -2.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6041 -3.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4439 -4.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1418 -0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9061 -2.6520 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.4439 -5.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3020 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2339 -3.8214 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.5599 -1.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0479 -3.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8951 -1.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2082 -2.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 2 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
11 6 1 0 0 0 0
7 8 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
M END
> <Name>
Phosphorothioic acid, O-(2-(diethylamino)-6-methyl-4-pyrimidinyl) O,O-dimethyl ester
> <Source>
DSSTox2DMolFile
> <Tox>
9.154
> <CAS>
29232-93-7
$$$$
CDK
14 14 0 0 0 0 0 0 0 0999 V2000
-1.0717 0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -0.1922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 1.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 1.0453 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -0.1922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -1.4297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 1.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 1.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9997 1.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
3 1 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
6 3 2 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
8 6 1 0 0 0 0
6 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
M END
> <Name>
10H-Phenothiazine-3,7-diamine, N,N,N',N'-tetramethyl-10-(2-methyl-1-oxopropyl)-
> <Source>
Other
> <Tox>
4.288
> <CAS>
30125-65-6
$$$$
CDK
19 21 0 0 0 0 0 0 0 0999 V2000
0.7109 0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1096 1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5631 1.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.1429 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8123 2.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4954 2.1011 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3604 0.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9700 0.2392 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6379 2.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6865 1.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6994 2.7809 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9436 0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8921 3.8971 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9352 3.6430 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3926 1.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2726 0.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6613 0.8826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8894 1.0064 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3702 1.7231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
3 1 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
7 3 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
10 7 1 0 0 0 0
7 12 1 1 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 1 0 0 0
16 12 1 0 0 0 0
15 17 1 0 0 0 0
18 16 1 0 0 0 0
18 17 1 0 0 0 0
18 19 2 0 0 0 0
M END
> <Name>
6,9-Methano-2,4,3-benzodioxathiepin, 6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-, 3-oxide, beta-isomer (3alpha,5a alpha,6beta,9beta,9a alpha)-
> <Source>
NIST2DMolFile
> <Tox>
5.428
> <CAS>
33213-65-9
$$$$
CDK
9 10 0 0 0 0 0 0 0 0999 V2000
-0.3948 0.0828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1794 0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3948 -0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3898 0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4343 1.1224 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6643 -0.3297 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1794 -0.9971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3898 -0.9971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8748 -0.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
7 3 1 0 0 0 0
3 8 2 0 0 0 0
9 4 1 0 0 0 0
6 7 1 0 0 0 0
8 9 1 0 0 0 0
M END
> <Name>
3H-Imidazo(2,1-c)-1,2,4-dithiazole-3-thione, 5,6-dihydro-
> <Source>
Smiles
> <Tox>
5.924
> <CAS>
33813-20-6
$$$$
CDK
21 22 0 0 0 0 0 0 0 0999 V2000
3.9813 -3.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6389 -2.3075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6423 -3.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6509 -4.6031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9780 -2.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9727 -2.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9847 -4.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6356 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6475 -3.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6303 -1.1239 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6576 -2.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6542 -5.7508 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6576 -4.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9746 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6322 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6561 -2.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9832 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9832 -2.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6408 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9560 -1.1478 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
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15 11 1 0 0 0 0
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14 17 2 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
20 18 1 0 0 0 0
20 19 2 0 0 0 0
20 21 1 0 0 0 0
M END
> <Name>
Benzamide, N-(((4-chlorophenyl)amino)carbonyl)-2,6-difluoro-
> <Source>
DSSTox2DMolFile
> <Tox>
7.841
> <CAS>
35367-38-5
$$$$
CDK
33 36 0 0 0 0 0 0 0 0999 V2000
0.3688 1.4320 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 0.0151 0.7146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8600 1.7561 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3663 1.9888 1.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3923 1.1574 2.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0511 3.2729 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1766 3.5076 2.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3134 3.8247 2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8981 4.0507 3.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7768 4.1466 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4646 5.3313 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2820 5.5363 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2991 4.0957 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7469 6.0883 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 5.8842 3.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9942 6.2988 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9970 4.8879 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4912 6.3229 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6870 7.7946 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 5.6618 -1.8095 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0926 7.3526 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 6.8380 1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9430 8.3550 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2564 8.0872 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8982 9.0466 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 8.8269 0.7058 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2980 7.0704 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0620 9.7811 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9254 9.9963 -1.8608 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7814 10.6468 -1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9452 11.3813 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3993 12.3631 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7396 12.1485 -2.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
14 12 2 0 0 0 0
12 16 1 0 0 0 0
17 13 1 0 0 0 0
18 16 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
23 21 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
M END
> <Name>
Tris(isotridecyl)amine
> <Source>
Chemidplus3DMolFile
> <Tox>
5.876
> <CAS>
35723-83-2
$$$$
CDK
22 21 0 0 0 0 0 0 0 0999 V2000
12.7813 -1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6105 -2.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7813 -0.0488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9196 -2.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4072 -1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1230 -1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2689 -2.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4072 -0.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2612 -2.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1230 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0656 -1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9110 -2.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7077 -1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5694 -2.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7077 -0.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4149 -1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2115 -2.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1058 -1.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3740 -2.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8375 -0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9757 -3.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
11 7 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
16 14 1 0 0 0 0
16 17 1 0 0 0 0
18 17 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
M END
> <Name>
2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (E,E)-
> <Source>
DSSTox2DMolFile
> <Tox>
5.475
> <CAS>
40596-69-8
$$$$
CDK
19 19 0 0 0 0 0 0 0 0999 V2000
3.9875 -4.6095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6607 -4.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6579 -5.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6579 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 -5.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9875 -6.9108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9848 -5.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9875 -2.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9848 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6634 -5.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6607 -6.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6634 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6607 -2.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6482 -4.6095 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.6579 -1.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9875 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 2 0 0 0 0
3 7 2 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 11 2 0 0 0 0
5 12 1 0 0 0 0
13 6 1 0 0 0 0
6 14 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
11 17 1 0 0 0 0
17 13 2 0 0 0 0
14 18 1 0 0 0 0
16 19 1 0 0 0 0
M END
> <Name>
Acetamide, 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)-
> <Source>
DSSTox2DMolFile
> <Tox>
4.339
> <CAS>
51218-45-2
$$$$
CDK
18 19 0 0 0 0 0 0 0 0999 V2000
2.3179 -3.2986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3179 -1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4850 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4607 -1.3373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1671 -1.3130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6115 -3.2986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4850 -5.3004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6115 -1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4607 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1671 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7867 -3.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7867 -1.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7867 -5.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9376 -3.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9376 -5.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1046 -3.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1046 -5.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
4 2 1 0 0 0 0
2 5 1 0 0 0 0
6 3 1 0 0 0 0
3 7 2 0 0 0 0
8 4 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
8 6 1 0 0 0 0
6 12 1 0 0 0 0
8 13 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 18 1 0 0 0 0
M END
> <Name>
3-Cyclohexyl-6-dimethylamino-1-methyl-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione
> <Source>
DSSTox2DMolFile
> <Tox>
3.220
> <CAS>
51235-04-2
$$$$
CDK
30 32 0 0 0 0 0 0 0 0999 V2000
3.4569 -1.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4569 -2.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3046 -3.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6092 -3.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3046 -4.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1523 -2.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7615 -2.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4569 -5.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1523 -5.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1523 -1.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9138 -3.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7615 -1.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4569 -6.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1523 -6.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0661 -2.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9138 -4.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7615 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3046 -7.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2184 -3.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0661 -5.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3046 -8.6423 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.2184 -4.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0661 -6.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2184 -7.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3708 -6.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2184 -8.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5231 -7.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3708 -9.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5231 -8.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
15 9 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 18 3 0 0 0 0
14 19 2 0 0 0 0
19 15 1 0 0 0 0
16 20 1 0 0 0 0
21 17 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
23 21 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
29 27 2 0 0 0 0
28 30 2 0 0 0 0
30 29 1 0 0 0 0
M END
> <Name>
Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, cyano(3-phenoxyphenyl)methyl ester
> <Source>
DSSTox2DMolFile
> <Tox>
7.990
> <CAS>
51630-58-1
$$$$
CDK
28 30 0 0 0 0 0 0 0 0999 V2000
4.1368 -1.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4418 -2.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7987 -2.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5907 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7987 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3166 -2.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0066 -2.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1087 -2.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1649 -2.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0066 -4.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.8626 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1087 -0.8770 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.3232 -2.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3232 -4.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4815 -2.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3232 -5.4936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6563 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4815 -0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8312 -2.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6563 -0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9895 -2.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8312 -0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1974 -2.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4054 -2.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1974 -0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5471 -2.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3226 -0.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5471 -0.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
2 3 1 0 0 0 0
3 7 1 0 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
14 13 1 0 0 0 0
13 15 1 0 0 0 0
16 14 3 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
M END
> <Name>
(RS)-alpha-Cyano-3-phenoxybenzyl (1RS,3RS)-(1RS,3RS)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate
> <Source>
DSSTox2DMolFile
> <Tox>
9.063
> <CAS>
52315-07-8
$$$$
CDK
26 28 0 0 0 0 0 0 0 0999 V2000
6.6454 -5.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9836 -6.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9836 -4.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6600 -6.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6600 -4.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6454 -3.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9845 -5.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9827 -3.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6609 -5.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6445 -1.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9991 -6.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9827 -0.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9819 -1.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6609 -7.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6618 -6.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1262 -1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1262 -2.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9991 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -7.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6712 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4360 -1.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7880 -3.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6618 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1253 -3.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7871 -4.8806 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
13.7871 -2.5782 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
5 3 2 0 0 0 0
3 6 1 0 0 0 0
4 7 2 0 0 0 0
7 5 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
19 15 2 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 17 1 0 0 0 0
17 22 1 0 0 0 0
18 23 2 0 0 0 0
23 19 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
M END
> <Name>
Cyclopropanecarboxylic acid, 3-(2,2-dichlorovinyl)-2,2-dimethyl-, 3-phenoxybenzyl ester, (+-)-, (cis,trans)-
> <Source>
DSSTox2DMolFile
> <Tox>
7.902
> <CAS>
52645-53-1
$$$$
CDK
28 30 0 0 0 0 0 0 0 0999 V2000
4.1832 -1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4665 -2.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8498 -2.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8498 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6332 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3499 -2.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0498 -2.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1500 -2.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2164 -2.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0498 -4.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.8332 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.1500 -0.8333 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
8.3664 -2.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3664 -4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5663 -2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3664 -5.3998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7330 -2.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5663 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9496 -2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7330 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0996 -2.8832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9496 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2995 -2.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2995 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4995 -2.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4328 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6661 -2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6661 -0.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 6 1 6 0 0 0
2 3 1 0 0 0 0
3 7 1 6 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
16 14 3 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
M END
> <Name>
Cyclopropanecarboxylic acid, 3-(2,2-dibromoethenyl)-2,2-dimethyl-, cyano(3-phenoxyphenyl)methyl ester, (1R-(1-alpha(S*),3-alpha))-
> <Source>
DSSTox2DMolFile
> <Tox>
10.064
> <CAS>
52918-63-5
$$$$
CDK
12 12 0 0 0 0 0 0 0 0999 V2000
-0.9050 1.7626 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4337 0.4537 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4805 1.9611 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6657 2.8925 -0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5692 -0.6463 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8011 0.2809 -0.3389 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3215 0.8560 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8085 -0.4426 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1660 -2.2120 -0.1577 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.4936 -0.0787 0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9819 1.0828 0.1215 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8469 -1.7578 0.0393 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
7 3 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
8 7 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
M END
> <Name>
Phenol, 3,4,5-trichloro-2-methoxy-
> <Source>
DougDB3DMolFile
> <Tox>
5.494
> <CAS>
57057-83-7
$$$$
CDK
27 26 0 0 0 0 0 0 0 0999 V2000
6.5538 -5.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8159 -5.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4469 -6.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0780 -5.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3401 -4.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6022 -4.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8643 -4.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1264 -3.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3885 -3.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6506 -3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0873 -2.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8252 -2.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5631 -1.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3010 -1.5252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3505 -0.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3999 0.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4493 0.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4987 1.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5482 2.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5976 3.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6470 4.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6965 5.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 5.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7953 6.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8448 7.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6683 7.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8942 8.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
M END
> <Name>
Diisotridecylamine
> <Source>
Smiles
> <Tox>
6.537
> <CAS>
57157-80-9
$$$$
CDK
20 20 0 0 0 0 0 0 0 0999 V2000
3.4691 -3.3101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3150 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6162 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4691 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3150 -5.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1541 -3.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6162 -5.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7565 -3.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6162 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3150 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1541 -5.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4691 -5.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1541 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9105 -3.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6162 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7565 -1.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9105 -5.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9105 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 2 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 2 0 0 0 0
6 14 1 0 0 0 0
8 15 1 0 0 0 0
9 16 2 0 0 0 0
9 17 1 0 0 0 0
18 11 2 0 0 0 0
18 13 1 0 0 0 0
15 19 1 0 0 0 0
17 20 1 0 0 0 0
M END
> <Name>
DL-Alanine, N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-, methyl ester (9CI)
> <Source>
DSSTox2DMolFile
> <Tox>
3.734
> <CAS>
57837-19-1
$$$$
CDK
30 32 0 0 0 0 0 0 0 0999 V2000
3.9890 -3.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3187 -3.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3182 -2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3661 -4.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9775 -4.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9895 -2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9885 -2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0364 -4.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2593 -4.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3187 -5.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3072 -2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3307 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3297 -3.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9900 -5.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.4380 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.3077 -5.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3072 -6.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9785 -4.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9785 -6.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6124 -8.2296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2603 -4.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2962 -6.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9431 -3.4260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9790 -5.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2962 -2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8951 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9905 -2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2483 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2837 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9426 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 6 0 0 0
3 7 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
5 10 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 1 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 20 3 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
M END
> <Name>
Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, cyano (3-phenoxyphenyl)methyl ester, (S-(R*,R*))-
> <Source>
DSSTox2DMolFile
> <Tox>
9.192
> <CAS>
66230-04-4
$$$$
CDK
30 32 0 0 0 0 0 0 0 0999 V2000
2.3024 -4.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1512 -4.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3024 -3.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9602 -5.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9602 -2.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -5.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3024 -7.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3024 -1.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.3243 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.9602 -8.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4536 -0.4824 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.1512 -1.8310 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.6446 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.3024 -9.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -8.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6446 -10.5581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9666 -7.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9666 -9.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2932 -7.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2932 -9.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9510 -8.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9510 -5.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3105 -5.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9684 -4.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9684 -7.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2950 -4.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2950 -7.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9638 -5.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 1 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 1 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
12 16 1 1 0 0 0
12 17 1 0 0 0 0
16 18 3 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
M END
> <Name>
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)-, alpha-cyano(3-phenoxyphenyl)methyl ester, (1R-cis-(1alpha(S*),3alpha(RS*)))-
> <Source>
DSSTox2DMolFile
> <Tox>
9.945
> <CAS>
66841-25-6
$$$$
CDK
31 33 0 0 0 0 0 0 0 0999 V2000
5.2813 -1.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6212 -2.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9950 -2.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9950 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7461 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4971 -2.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2797 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3017 -2.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4037 -2.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2797 -4.1929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1776 -2.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3017 -0.8386 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.5278 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.4436 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5710 -1.6772 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7485 -3.9967 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.5278 -4.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7232 -2.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5278 -5.3884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8651 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7232 -0.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0963 -2.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8651 -0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2560 -2.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0963 -0.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5050 -2.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5050 -0.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6112 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6112 -0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8423 -2.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8423 -0.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 6 1 1 0 0 0
2 3 1 0 0 0 0
3 7 1 1 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
11 8 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
13 17 1 1 0 0 0
13 18 1 0 0 0 0
19 17 3 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 31 2 0 0 0 0
M END
> <Name>
Cyclopropanecarboxylic acid, 3-(2-chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethyl-, cyano(3-phenoxyphenyl)methyl ester
> <Source>
DSSTox2DMolFile
> <Tox>
7.222
> <CAS>
68085-85-8
$$$$
CDK
29 31 0 0 0 0 0 0 0 0999 V2000
4.1830 -1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4886 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8278 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8278 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6374 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3478 -2.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0348 -2.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2070 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2087 -2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0348 -4.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2070 -0.8763 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.8438 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.3495 -2.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5234 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3495 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6642 -2.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5234 -0.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3495 -5.4230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8381 -2.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6642 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0285 -2.9099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8381 -0.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2024 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0616 -0.2149 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14.2024 -0.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3432 -2.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2936 -0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5336 -2.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5336 -0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
2 3 1 0 0 0 0
3 7 1 0 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
14 13 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
18 15 3 0 0 0 0
19 16 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
22 20 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
M END
> <Name>
Cyclopropanecarboxylic acid, 2-(2,2-dichlorovinyl)-3,3-dimethyl-, ester with (4-fluoro-3-phenoxyphenyl)hydroxyacetonitrile
> <Source>
DSSTox2DMolFile
> <Tox>
8.860
> <CAS>
68359-37-5
$$$$
CDK
20 20 0 0 0 0 0 0 0 0999 V2000
4.6092 -4.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7636 -4.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4630 -4.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6092 -6.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4630 -2.6558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3087 -4.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4630 -6.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6092 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3087 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6092 -0.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7636 -2.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1543 -2.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3087 -0.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9179 -2.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1543 -3.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1543 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4630 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0722 -2.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
3 5 1 1 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
17 20 2 0 0 0 0
M END
> <Name>
D-Alanine, N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-, methyl ester
> <Source>
DSSTox2DMolFile
> <Tox>
3.824
> <CAS>
70630-17-0
$$$$
CDK
20 21 0 0 0 0 0 0 0 0999 V2000
2.1000 -3.8214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2536 -3.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9648 -5.1373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9013 -3.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2536 -1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4072 -3.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6579 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.2630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 -1.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4072 -1.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5609 -3.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 -2.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7759 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9463 -0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5609 -1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7055 -3.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7055 -1.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8591 -3.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8591 -1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0128 -1.1626 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 2 0 0 0 0
8 4 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 6 0 0 0
6 11 1 0 0 0 0
8 7 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
19 17 1 0 0 0 0
19 18 2 0 0 0 0
19 20 1 0 0 0 0
M END
> <Name>
1H-1,2,4-Triazole-1-ethanol, beta-((4-chlorophenyl)methyl)-alpha-(1,1-dimethylethyl)-, (R*,R*)-(+-)-
> <Source>
DSSTox2DMolFile
> <Tox>
4.010
> <CAS>
76738-62-0
$$$$
CDK
29 31 0 0 0 0 0 0 0 0999 V2000
5.3331 -1.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6253 -2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9915 -2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7735 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9586 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5060 -2.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1767 -2.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3374 -2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3124 -2.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1767 -4.2138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1687 -2.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3374 -0.8559 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.4811 -2.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.4731 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5267 -1.6625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8106 -3.9998 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
10.6333 -2.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8020 -2.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6333 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9542 -2.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8184 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7855 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1229 -2.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9542 -0.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1393 -4.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2751 -2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3080 -4.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4438 -2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4602 -4.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
2 3 1 0 0 0 0
3 7 1 0 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
11 8 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
17 13 1 0 0 0 0
18 17 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
22 19 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
24 22 2 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
M END
> <Name>
Cyclopropanecarboxylic acid, 3-(2-chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethyl-, (2-methyl(1,1'-biphenyl)-3-yl)methyl ester, (Z)-
> <Source>
DSSTox2DMolFile
> <Tox>
8.327
> <CAS>
82657-04-3
$$$$
CDK
31 33 0 0 0 0 0 0 0 0999 V2000
3.4392 -3.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7758 -3.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1238 -4.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2982 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9493 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7758 -6.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4392 -6.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2982 -1.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0903 -3.8304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9493 -1.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1573 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4392 -1.1573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.2476 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.4727 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4890 -2.2982 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8255 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.4048 -3.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2476 -1.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5295 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4048 -5.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2476 -0.4727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6867 -3.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5295 -5.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8603 -3.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6867 -5.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0013 -3.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1422 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0013 -5.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2995 -3.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1422 -5.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2995 -5.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 1 0 0 0
2 5 1 1 0 0 0
2 3 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
5 10 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 21 3 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
M END
> <Name>
Cyclopropanecarboxylic acid, 3-(2-chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethyl-, cyano(3-phenoxyphenyl)methyl ester, (1-alpha(S*),3-alpha(Z))- (+-)-
> <Source>
DSSTox2DMolFile
> <Tox>
8.636
> <CAS>
91465-08-6
$$$$
CDK
16 16 0 0 0 0 0 0 0 0999 V2000
3.4289 -2.1235 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.0104 -0.8682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7030 -1.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8474 -3.3914 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1548 -2.5233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9716 -0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1527 -3.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0805 -1.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7363 -3.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2457 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5525 -4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0334 -2.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.5233 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0805 -0.4185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4185 -3.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6656 -5.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 2 0 0 0 0
9 15 1 0 0 0 0
11 16 1 0 0 0 0
13 15 1 0 0 0 0
M END
> <Name>
Phosphonothioic acid, (2-oxo-3-thiazolidinyl)-, O-ethyl S-(1-methylpropyl) ester
> <Source>
DSSTox2DMolFile
> <Tox>
5.633
> <CAS>
98886-44-3
$$$$
CDK
26 27 0 0 0 0 0 0 0 0999 V2000
4.5538 -3.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5538 -2.3524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4216 -4.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7237 -4.6041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2769 -3.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4216 -5.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8936 -3.9626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7237 -5.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1699 -4.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2769 -6.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8936 -2.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0571 -5.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3903 -5.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7237 -7.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1699 -5.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2769 -7.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5727 -1.8366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0383 -1.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0383 -0.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1328 -2.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2901 -1.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2901 -0.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5796 -0.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
M END
> <Name>
Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide
> <Source>
DSSTox2DMolFile
> <Tox>
4.307
> <CAS>
112410-23-8
$$$$
CDK
30 32 0 0 0 0 0 0 0 0999 V2000
12.6941 -0.6506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6941 -1.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6941 -3.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5313 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8431 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5313 -5.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3823 -3.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8431 -5.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6941 -5.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2195 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0705 -3.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2195 -5.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9077 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0705 -5.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9077 -5.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7587 -3.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6236 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4608 -3.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6236 -5.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3118 -3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4608 -1.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4608 -5.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3118 -5.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6236 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3118 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7587 -1.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3118 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1490 -1.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9077 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
8 5 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
9 8 2 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 13 2 0 0 0 0
14 12 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
15 14 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
22 19 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
23 22 2 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
28 30 1 0 0 0 0
M END
> <Name>
Benzeneacetic acid, 2-((6-(2-cyanophenoxy)-4-pyrimidinyl)oxy)-alpha-(methoxymethylene)-, methyl ester, (E)-
> <Source>
DSSTox2DMolFile
> <Tox>
6.614
> <CAS>
131860-33-8
$$$$
CDK
17 18 0 0 0 0 0 0 0 0999 V2000
7.1992 -2.2660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9010 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8679 -1.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7593 -0.6530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9096 -2.8797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9710 -0.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6027 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1850 -4.1857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4540 -0.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4438 -4.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2094 -5.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4540 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3053 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3053 -2.6672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 -0.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.6672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
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14 12 1 0 0 0 0
15 13 2 0 0 0 0
14 16 2 0 0 0 0
16 15 1 0 0 0 0
16 17 1 0 0 0 0
M CHG 1 8 1
M CHG 1 10 -1
M END
> <Name>
1H-Imidazol-2-amine, 1-((6-chloro-3-pyridinyl)methyl)-4,5-dihydro-N-nitro-
> <Source>
DSSTox2DMolFile
> <Tox>
4.168
> <CAS>
138261-41-3
$$$$
CDK
16 16 0 0 0 0 0 0 0 0999 V2000
-0.6623 3.7520 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1917 2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2567 1.8329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7428 -2.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8607 -1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7428 -3.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3837 -1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0991 -2.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1452 -0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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8 11 1 0 0 0 0
10 12 1 0 0 0 0
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12 14 1 0 0 0 0
12 15 1 6 0 0 0
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M END
> <Name>
> <Source>
Name2DMolFile
> <Tox>
6.110
> <CAS>
960003-90-1
$$$$
CDK
16 16 0 0 0 0 0 0 0 0999 V2000
-0.6623 3.7520 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1917 2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1853 3.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4238 1.4084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2567 1.8329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6560 2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4238 -0.1146 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.4238 -1.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0991 -0.1146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7428 -2.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8607 -1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7428 -3.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3837 -1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <Name>
> <Source>
Name2DMolFile
> <Tox>
5.947
> <CAS>
960003-91-2
$$$$
CDK
16 16 0 0 0 0 0 0 0 0999 V2000
-0.6623 3.7520 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1917 2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1853 3.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8607 -1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3837 -1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1452 -0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10 12 1 0 0 0 0
11 13 1 0 0 0 0
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M END
> <Name>
> <Source>
Name2DMolFile
> <Tox>
5.762
> <CAS>
960003-92-3
$$$$
CDK
16 16 0 0 0 0 0 0 0 0999 V2000
-0.6623 3.7520 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1917 2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1853 3.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2567 1.8329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4238 -0.1146 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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0.8607 -1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3837 -1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0991 -2.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1452 -0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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2 4 1 0 0 0 0
2 5 2 0 0 0 0
6 3 1 0 0 0 0
4 6 1 0 0 0 0
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10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 6 0 0 0
14 16 1 0 0 0 0
M END
> <Name>
> <Source>
Name2DMolFile
> <Tox>
5.620
> <CAS>
960003-93-4
$$$$