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rdkit/Docs/Book/data/solubility.test.sdf
Greg Landrum 2ac6e5683e added
2011-06-09 12:06:16 +00:00

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3-methylpentane
SciTegic05121109362D
6 5 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
2.6000 -1.2000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
4.9394 0.1503 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
M END
> <ID>
5
> <NAME>
3-methylpentane
> <SOL>
-3.68
> <SMILES>
CCC(C)CC
> <SOL_classification>
(A) low
$$$$
2,4-dimethylpentane
SciTegic05121109362D
7 6 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
1.3000 1.9500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
4.9394 0.1503 0.0000 C 0 0
3.9000 1.9500 0.0000 C 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
M END
> <ID>
10
> <NAME>
2,4-dimethylpentane
> <SOL>
-4.26
> <SMILES>
CC(C)CC(C)C
> <SOL_classification>
(A) low
$$$$
1-pentene
SciTegic05121109362D
5 4 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
4.9394 0.1503 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
M END
> <ID>
15
> <NAME>
1-pentene
> <SOL>
-2.68
> <SMILES>
CCCC=C
> <SOL_classification>
(B) medium
$$$$
cyclohexene
SciTegic05121109362D
6 6 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 1 0
6 1 1 0
M END
> <ID>
20
> <NAME>
cyclohexene
> <SOL>
-2.59
> <SMILES>
C1CC=CCC1
> <SOL_classification>
(B) medium
$$$$
1,4-pentadiene
SciTegic05121109362D
5 4 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
4.9394 0.1503 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
M END
> <ID>
25
> <NAME>
1,4-pentadiene
> <SOL>
-2.09
> <SMILES>
C=CCC=C
> <SOL_classification>
(B) medium
$$$$
cycloheptatriene
SciTegic05121109362D
7 7 0 0 0 0 999 V2000
1.6852 -0.3846 0.0000 C 0 0
1.3514 1.0778 0.0000 C 0 0
0.0000 1.7286 0.0000 C 0 0
-1.3515 1.0777 0.0000 C 0 0
-1.6852 -0.3847 0.0000 C 0 0
-0.7500 -1.5574 0.0000 C 0 0
0.7500 -1.5574 0.0000 C 0 0
1 2 2 3
2 3 1 0
3 4 2 3
4 5 1 0
5 6 2 3
6 7 1 0
7 1 1 0
M END
> <ID>
30
> <NAME>
cycloheptatriene
> <SOL>
-2.15
> <SMILES>
C1=CC=CC=CC1
> <SOL_classification>
(B) medium
$$$$
1-octyne
SciTegic05121109362D
8 7 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
5.2000 0.0000 0.0000 C 0 0
6.5000 0.7500 0.0000 C 0 0
7.7999 0.0000 0.0000 C 0 0
8.8394 -0.5997 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 3 0
M END
> <ID>
35
> <NAME>
1-octyne
> <SOL>
-3.66
> <SMILES>
CCCCCCC#C
> <SOL_classification>
(A) low
$$$$
ethylbenzene
SciTegic05121109362D
8 8 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0031 -3.0008 0.0000 C 0 0
1.0432 -3.5993 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
M END
> <ID>
40
> <NAME>
ethylbenzene
> <SOL>
-2.77
> <SMILES>
c1ccccc1CC
> <SOL_classification>
(B) medium
$$$$
1,3,5-trimethylbenzene
SciTegic05121109362D
9 9 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -2.7000 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 1 1 0
8 9 1 0
M END
> <ID>
45
> <NAME>
1,3,5-trimethylbenzene
> <SOL>
-3.4
> <SMILES>
c1c(C)cc(C)cc1C
> <SOL_classification>
(A) low
$$$$
indane
SciTegic05121109362D
9 10 0 0 0 0 999 V2000
0.2917 -0.7475 0.0000 C 0 0
0.2917 0.7475 0.0000 C 0 0
-1.0028 1.5132 0.0000 C 0 0
-2.3155 0.7475 0.0000 C 0 0
-2.3155 -0.7475 0.0000 C 0 0
1.7138 1.2033 0.0000 C 0 0
2.5889 0.0182 0.0000 C 0 0
-1.0028 -1.5132 0.0000 C 0 0
1.7138 -1.2033 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
2 6 1 0
6 7 1 0
1 8 1 0
8 5 2 0
1 9 1 0
9 7 1 0
M END
> <ID>
50
> <NAME>
indane
> <SOL>
-3.04
> <SMILES>
c(c(ccc1)CC2)(c1)C2
> <SOL_classification>
(A) low
$$$$
isobutylbenzene
SciTegic05121109362D
10 10 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0031 -3.0008 0.0000 C 0 0
1.3039 -3.7494 0.0000 C 0 0
1.3064 -4.9494 0.0000 C 0 0
2.3421 -3.1476 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
M END
> <ID>
55
> <NAME>
isobutylbenzene
> <SOL>
-4.12
> <SMILES>
c1ccccc1CC(C)C
> <SOL_classification>
(A) low
$$$$
n-hexylbenzene
SciTegic05121109362D
12 12 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0031 -3.0008 0.0000 C 0 0
1.3039 -3.7494 0.0000 C 0 0
1.3070 -5.2502 0.0000 C 0 0
2.6078 -5.9988 0.0000 C 0 0
2.6109 -7.4996 0.0000 C 0 0
3.6510 -8.0981 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
M END
> <ID>
60
> <NAME>
n-hexylbenzene
> <SOL>
-5.21
> <SMILES>
c1ccccc1CCCCCC
> <SOL_classification>
(A) low
$$$$
bibenzyl
SciTegic05121109362D
14 15 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0031 -3.0008 0.0000 C 0 0
1.3039 -3.7494 0.0000 C 0 0
1.3070 -5.2502 0.0000 C 0 0
2.6060 -6.0003 0.0000 C 0 0
2.6061 -7.5003 0.0000 C 0 0
1.3071 -8.2503 0.0000 C 0 0
0.0080 -7.5003 0.0000 C 0 0
0.0080 -6.0003 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 9 1 0
M END
> <ID>
65
> <NAME>
bibenzyl
> <SOL>
-4.62
> <SMILES>
c1ccccc1CCc2ccccc2
> <SOL_classification>
(A) low
$$$$
1-ethylnaphthalene
SciTegic05121109362D
12 13 0 0 0 0 999 V2000
-2.6111 0.7486 0.0000 C 0 0
-2.6111 -0.7486 0.0000 C 0 0
-1.2964 -1.4973 0.0000 C 0 0
0.0000 -0.7486 0.0000 C 0 0
1.2964 -1.4973 0.0000 C 0 0
2.5929 -0.7486 0.0000 C 0 0
2.5929 0.7486 0.0000 C 0 0
1.2964 1.4973 0.0000 C 0 0
0.0000 0.7486 0.0000 C 0 0
-1.2964 1.4973 0.0000 C 0 0
-1.2907 2.9981 0.0000 C 0 0
-2.3272 3.6028 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 4 1 0
9 10 2 0
10 1 1 0
10 11 1 0
11 12 1 0
M END
> <ID>
70
> <NAME>
1-ethylnaphthalene
> <SOL>
-4.17
> <SMILES>
c1ccc2ccccc2c1CC
> <SOL_classification>
(A) low
$$$$
1,3-dimethylnaphthalene
SciTegic05121109362D
12 13 0 0 0 0 999 V2000
-2.6111 0.7486 0.0000 C 0 0
-2.6111 -0.7486 0.0000 C 0 0
-3.6486 -1.3517 0.0000 C 0 0
-1.2964 -1.4973 0.0000 C 0 0
0.0000 -0.7486 0.0000 C 0 0
1.2964 -1.4973 0.0000 C 0 0
2.5929 -0.7486 0.0000 C 0 0
2.5929 0.7486 0.0000 C 0 0
1.2964 1.4973 0.0000 C 0 0
0.0000 0.7486 0.0000 C 0 0
-1.2964 1.4973 0.0000 C 0 0
-1.2928 2.6973 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 5 1 0
10 11 2 0
11 1 1 0
11 12 1 0
M END
> <ID>
75
> <NAME>
1,3-dimethylnaphthalene
> <SOL>
-4.29
> <SMILES>
c1c(C)cc2ccccc2c1C
> <SOL_classification>
(A) low
$$$$
anthracene
SciTegic05121109362D
14 16 0 0 0 0 999 V2000
-1.2989 -0.7501 0.0000 C 0 0
-1.2989 0.7501 0.0000 C 0 0
-2.5978 1.5002 0.0000 C 0 0
-3.8968 0.7501 0.0000 C 0 0
-3.8968 -0.7501 0.0000 C 0 0
0.0000 1.5002 0.0000 C 0 0
1.2806 0.7501 0.0000 C 0 0
1.2806 -0.7501 0.0000 C 0 0
2.5978 -1.5002 0.0000 C 0 0
3.8968 -0.7501 0.0000 C 0 0
3.8968 0.7501 0.0000 C 0 0
2.5978 1.5002 0.0000 C 0 0
-2.5978 -1.5002 0.0000 C 0 0
0.0000 -1.5002 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
2 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
7 12 1 0
12 11 2 0
1 13 1 0
13 5 2 0
1 14 1 0
14 8 2 0
M END
> <ID>
80
> <NAME>
anthracene
> <SOL>
-6.35
> <SMILES>
c(c(ccc1)cc(c2ccc3)c3)(c1)c2
> <SOL_classification>
(A) low
$$$$
9,10-dimethylanthracene
SciTegic05121109362D
16 18 0 0 0 0 999 V2000
0.0037 2.7002 0.0000 C 0 0
0.0000 1.5002 0.0000 C 0 0
-1.2989 0.7501 0.0000 C 0 0
-2.5978 1.5002 0.0000 C 0 0
-3.8968 0.7501 0.0000 C 0 0
-3.8968 -0.7501 0.0000 C 0 0
-2.5978 -1.5002 0.0000 C 0 0
-1.2989 -0.7501 0.0000 C 0 0
0.0000 -1.5002 0.0000 C 0 0
0.0037 -2.7002 0.0000 C 0 0
1.2806 -0.7501 0.0000 C 0 0
2.5978 -1.5002 0.0000 C 0 0
3.8968 -0.7501 0.0000 C 0 0
3.8968 0.7501 0.0000 C 0 0
2.5978 1.5002 0.0000 C 0 0
1.2806 0.7501 0.0000 C 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 3 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 2 1 0
16 11 1 0
M END
> <ID>
85
> <NAME>
9,10-dimethylanthracene
> <SOL>
-6.57
> <SMILES>
Cc2c1ccccc1c(C)c3ccccc23
> <SOL_classification>
(A) low
$$$$
naphthacene
SciTegic05121109362D
18 21 0 0 0 0 999 V2000
-0.6089 0.2243 0.0000 C 0 0
-0.6089 -1.2660 0.0000 C 0 0
0.6891 -2.0191 0.0000 C 0 0
1.9711 -1.2660 0.0000 C 0 0
1.9711 0.2243 0.0000 C 0 0
3.2691 0.9935 0.0000 C 0 0
4.5671 0.2243 0.0000 C 0 0
4.5671 -1.2660 0.0000 C 0 0
3.2691 -2.0191 0.0000 C 0 0
-1.9070 -2.0191 0.0000 C 0 0
-3.2050 -1.2660 0.0000 C 0 0
-3.2050 0.2243 0.0000 C 0 0
-4.5030 0.9935 0.0000 C 0 0
-5.8010 0.2243 0.0000 C 0 0
-5.8010 -1.2660 0.0000 C 0 0
-4.5030 -2.0191 0.0000 C 0 0
0.6891 0.9935 0.0000 C 0 0
-1.9070 0.9935 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
4 9 1 0
9 8 2 0
2 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
11 16 1 0
16 15 2 0
1 17 1 0
17 5 2 0
1 18 1 0
18 12 2 0
M END
> <ID>
90
> <NAME>
naphthacene
> <SOL>
-8.6
> <SMILES>
c(c(cc(c1ccc2)c2)cc(c3ccc4)c4)(c1)c3
> <SOL_classification>
(A) low
$$$$
chrysene
SciTegic05121109362D
18 21 0 0 0 0 999 V2000
-4.4900 -1.3800 0.0000 C 0 0
-5.0700 0.0300 0.0000 C 0 0
-4.1100 1.2500 0.0000 C 0 0
-2.5700 1.0300 0.0000 C 0 0
-1.6100 2.2500 0.0000 C 0 0
0.0000 2.0200 0.0000 C 0 0
0.4500 0.5900 0.0000 C 0 0
1.9900 0.3700 0.0000 C 0 0
2.9600 1.5900 0.0000 C 0 0
4.4900 1.3800 0.0000 C 0 0
5.0700 0.0000 0.0000 C 0 0
4.1100 -1.2500 0.0000 C 0 0
2.5700 -1.0300 0.0000 C 0 0
1.6100 -2.2500 0.0000 C 0 0
0.0800 -2.0200 0.0000 C 0 0
-0.4500 -0.5900 0.0000 C 0 0
-1.9900 -0.3700 0.0000 C 0 0
-2.9600 -1.5900 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 8 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 7 1 0
16 17 1 0
17 4 1 0
17 18 2 0
18 1 1 0
M END
> <ID>
95
> <NAME>
chrysene
> <SOL>
-8.06
> <SMILES>
c1ccc2ccc3c4ccccc4ccc3c2c1
> <SOL_classification>
(A) low
$$$$
1,7-phenantroline
SciTegic05121109362D
14 16 0 0 0 0 999 V2000
-3.4277 0.0000 0.0000 C 0 0
-3.4277 -1.5498 0.0000 C 0 0
-2.1332 -2.2973 0.0000 C 0 0
-0.8205 -1.5498 0.0000 C 0 0
0.4558 -2.2973 0.0000 C 0 0
1.7503 -1.5498 0.0000 C 0 0
1.7503 0.0000 0.0000 C 0 0
3.0631 0.6928 0.0000 N 0 0
3.0631 2.1879 0.0000 C 0 0
1.7503 2.9537 0.0000 C 0 0
0.4558 2.1879 0.0000 N 0 0
0.4558 0.6928 0.0000 C 0 0
-0.8205 0.0000 0.0000 C 0 0
-2.1332 0.6928 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 7 1 0
12 13 1 0
13 4 1 0
13 14 2 0
14 1 1 0
M END
> <ID>
100
> <NAME>
1,7-phenantroline
> <SOL>
-2.68
> <SMILES>
c1ccc2ccc3nccnc3c2c1
> <SOL_classification>
(B) medium
$$$$
6-aminochrysene
SciTegic05121109362D
19 22 0 0 0 0 999 V2000
2.0523 -3.3655 0.0000 N 0 0
1.6100 -2.2500 0.0000 C 0 0
0.0800 -2.0200 0.0000 C 0 0
-0.4500 -0.5900 0.0000 C 0 0
-1.9900 -0.3700 0.0000 C 0 0
-2.9600 -1.5900 0.0000 C 0 0
-4.4900 -1.3800 0.0000 C 0 0
-5.0700 0.0300 0.0000 C 0 0
-4.1100 1.2500 0.0000 C 0 0
-2.5700 1.0300 0.0000 C 0 0
-1.6100 2.2500 0.0000 C 0 0
0.0000 2.0200 0.0000 C 0 0
0.4500 0.5900 0.0000 C 0 0
1.9900 0.3700 0.0000 C 0 0
2.9600 1.5900 0.0000 C 0 0
4.4900 1.3800 0.0000 C 0 0
5.0700 0.0000 0.0000 C 0 0
4.1100 -1.2500 0.0000 C 0 0
2.5700 -1.0300 0.0000 C 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 5 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 4 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 2 1 0
19 14 1 0
M END
> <ID>
105
> <NAME>
6-aminochrysene
> <SOL>
-6.2
> <SMILES>
Nc3cc2c1ccccc1ccc2c4ccccc34
> <SOL_classification>
(A) low
$$$$
3-methylcholanthrene
SciTegic05121109362D
21 25 0 0 0 0 999 V2000
-1.9300 -0.1800 0.0000 C 0 0
-1.3700 1.1800 0.0000 C 0 0
-2.2900 2.3700 0.0000 C 0 0
-3.7800 2.1600 0.0000 C 0 0
-4.3400 0.7600 0.0000 C 0 0
-5.5270 0.5841 0.0000 C 0 0
0.0800 1.3900 0.0000 C 0 0
1.0100 0.2000 0.0000 C 0 0
0.4400 -1.1200 0.0000 C 0 0
1.3700 -2.3400 0.0000 C 0 0
2.8500 -2.1400 0.0000 C 0 0
3.4200 -0.7500 0.0000 C 0 0
4.9100 -0.5400 0.0000 C 0 0
5.4900 0.8300 0.0000 C 0 0
4.5400 2.0000 0.0000 C 0 0
3.0600 1.8000 0.0000 C 0 0
2.5000 0.4100 0.0000 C 0 0
-3.4200 -0.3900 0.0000 C 0 0
-3.6300 -2.0900 0.0000 C 0 0
-2.0400 -2.7400 0.0000 C 0 0
-1.0100 -1.3600 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
2 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
8 17 1 0
17 12 1 0
17 16 2 0
1 18 1 0
18 5 2 0
18 19 1 0
19 20 1 0
1 21 1 0
21 9 2 0
21 20 1 0
M END
> <ID>
110
> <NAME>
3-methylcholanthrene
> <SOL>
-7.92
> <SMILES>
c(c(ccc1C)cc(c2ccc3cccc4)c34)(c1CC5)c25
> <SOL_classification>
(A) low
$$$$
dibromomethane
SciTegic05121109362D
3 2 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 Br 0 0
1.3000 0.7500 0.0000 C 0 0
2.3394 0.1503 0.0000 Br 0 0
1 2 1 0
2 3 1 0
M END
> <ID>
115
> <NAME>
dibromomethane
> <SOL>
-1.17
> <SMILES>
BrCBr
> <SOL_classification>
(B) medium
$$$$
tetrachloromethane
SciTegic05121109362D
5 4 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 Cl 0 0
1.3000 0.7500 0.0000 C 0 0
2.3394 0.1503 0.0000 Cl 0 0
1.3000 1.9500 0.0000 Cl 0 0
1.3000 -0.4500 0.0000 Cl 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
M END
> <ID>
120
> <NAME>
tetrachloromethane
> <SOL>
-2.31
> <SMILES>
ClC(Cl)(Cl)Cl
> <SOL_classification>
(B) medium
$$$$
1,2-dichloroethane
SciTegic05121109362D
4 3 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 Cl 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.6394 0.5997 0.0000 Cl 0 0
1 2 1 0
2 3 1 0
3 4 1 0
M END
> <ID>
125
> <NAME>
1,2-dichloroethane
> <SOL>
-1.06
> <SMILES>
ClCCCl
> <SOL_classification>
(B) medium
$$$$
1,1,2,2-tetrachloroethane
SciTegic05121109362D
6 5 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 Cl 0 0
1.3000 0.7500 0.0000 C 0 0
1.3000 1.9500 0.0000 Cl 0 0
2.6000 0.0000 0.0000 C 0 0
3.6394 0.5997 0.0000 Cl 0 0
2.6000 -1.2000 0.0000 Cl 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
M END
> <ID>
130
> <NAME>
1,1,2,2-tetrachloroethane
> <SOL>
-1.74
> <SMILES>
ClC(Cl)C(Cl)Cl
> <SOL_classification>
(B) medium
$$$$
1-chloropropane
SciTegic05121109362D
4 3 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.6394 0.5997 0.0000 Cl 0 0
1 2 1 0
2 3 1 0
3 4 1 0
M END
> <ID>
135
> <NAME>
1-chloropropane
> <SOL>
-1.47
> <SMILES>
CCCCl
> <SOL_classification>
(B) medium
$$$$
2-iodopropane
SciTegic05121109362D
4 3 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
2.3394 0.1503 0.0000 I 0 0
1.3000 1.9500 0.0000 C 0 0
1 2 1 0
2 3 1 0
2 4 1 0
M END
> <ID>
140
> <NAME>
2-iodopropane
> <SOL>
-2.09
> <SMILES>
CC(I)C
> <SOL_classification>
(B) medium
$$$$
1,2-dibromopropane
SciTegic05121109362D
5 4 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 Br 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.6394 0.5997 0.0000 Br 0 0
2.6000 -1.2000 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
M END
> <ID>
145
> <NAME>
1,2-dibromopropane
> <SOL>
-2.15
> <SMILES>
BrCC(Br)C
> <SOL_classification>
(B) medium
$$$$
1-bromobutane
SciTegic05121109362D
5 4 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 Br 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
4.9394 0.1503 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
M END
> <ID>
150
> <NAME>
1-bromobutane
> <SOL>
-2.37
> <SMILES>
BrCCCC
> <SOL_classification>
(B) medium
$$$$
2,3-dichlorobutane
SciTegic05121109362D
6 5 0 0 0 0 999 V2000
1.3000 1.9500 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
0.2606 0.1503 0.0000 Cl 0 0
2.6000 0.0000 0.0000 C 0 0
3.6394 0.5997 0.0000 Cl 0 0
2.6000 -1.2000 0.0000 C 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
M END
> <ID>
155
> <NAME>
2,3-dichlorobutane
> <SOL>
-2.7
> <SMILES>
CC(Cl)C(Cl)C
> <SOL_classification>
(B) medium
$$$$
1-bromo-3-methylbutane
SciTegic05121109362D
6 5 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 Br 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
4.9394 0.1503 0.0000 C 0 0
3.9000 1.9500 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
M END
> <ID>
160
> <NAME>
1-bromo-3-methylbutane
> <SOL>
-2.89
> <SMILES>
BrCCC(C)C
> <SOL_classification>
(B) medium
$$$$
1-bromooctane
SciTegic05121109362D
9 8 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
5.2000 0.0000 0.0000 C 0 0
6.5000 0.7500 0.0000 C 0 0
7.7999 0.0000 0.0000 C 0 0
9.0999 0.7500 0.0000 C 0 0
10.1394 0.1503 0.0000 Br 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
M END
> <ID>
165
> <NAME>
1-bromooctane
> <SOL>
-5.06
> <SMILES>
CCCCCCCCBr
> <SOL_classification>
(A) low
$$$$
1-bromoheptane
SciTegic05121109362D
8 7 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
5.2000 0.0000 0.0000 C 0 0
6.5000 0.7500 0.0000 C 0 0
7.7999 0.0000 0.0000 C 0 0
8.8394 0.5997 0.0000 Br 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
M END
> <ID>
171
> <NAME>
1-bromoheptane
> <SOL>
-4.43
> <SMILES>
CCCCCCCBr
> <SOL_classification>
(A) low
$$$$
1,2-dibromoethylene
SciTegic05121109362D
4 3 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 Br 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.6394 0.5997 0.0000 Br 0 0
1 2 1 0
2 3 2 3
3 4 1 0
M END
> <ID>
176
> <NAME>
1,2-dibromoethylene
> <SOL>
-1.32
> <SMILES>
BrC=CBr
> <SOL_classification>
(B) medium
$$$$
heptachlor
SciTegic05121109362D
17 19 0 0 0 0 999 V2000
1.0011 -2.8494 0.0000 Cl 0 0
1.6500 -1.8400 0.0000 C 0 0
2.8100 -1.6100 0.0000 C 0 0
2.8100 -0.4300 0.0000 C 0 0
1.7100 -0.1900 0.0000 C 0 0
1.3000 -0.9000 0.0000 C 0 0
-0.3200 0.0000 0.0000 C 0 0
-1.0900 -0.9204 0.0000 Cl 0 0
-2.2900 -0.8000 0.0000 C 0 0
-1.8000 0.0000 0.0000 C 0 0
-2.9233 0.4222 0.0000 Cl 0 0
0.1000 0.7200 0.0000 C 0 0
0.7968 1.6969 0.0000 Cl 0 0
-0.1500 2.2900 0.0000 C 0 0
-1.2382 2.7958 0.0000 Cl 0 0
0.8084 3.0121 0.0000 Cl 0 0
-2.6915 -1.9308 0.0000 Cl 0 0
1 2 1 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 1 0
6 2 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 2 3
10 11 1 0
10 12 1 0
12 5 1 0
12 13 1 0
12 14 1 0
14 7 1 0
14 15 1 0
14 16 1 0
9 17 1 0
M END
> <ID>
181
> <NAME>
heptachlor
> <SOL>
-6.32
> <SMILES>
ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl
> <SOL_classification>
(A) low
$$$$
hexachlorobutadiene
SciTegic05121109362D
10 9 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 Cl 0 0
1.3000 0.7500 0.0000 C 0 0
1.3000 1.9500 0.0000 Cl 0 0
2.6000 0.0000 0.0000 C 0 0
2.6000 -1.2000 0.0000 Cl 0 0
3.9000 0.7500 0.0000 C 0 0
3.9000 1.9500 0.0000 Cl 0 0
5.2000 0.0000 0.0000 C 0 0
6.2394 0.5997 0.0000 Cl 0 0
5.2000 -1.2000 0.0000 Cl 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
4 6 1 0
6 7 1 0
6 8 2 3
8 9 1 0
8 10 1 0
M END
> <ID>
186
> <NAME>
hexachlorobutadiene
> <SOL>
-4.91
> <SMILES>
ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
> <SOL_classification>
(A) low
$$$$
bromobenzene
SciTegic05121109362D
7 7 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -2.7000 0.0000 Br 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
M END
> <ID>
191
> <NAME>
bromobenzene
> <SOL>
-2.55
> <SMILES>
c1ccccc1Br
> <SOL_classification>
(B) medium
$$$$
1-bromo-2-chlorobenzene
SciTegic05121109362D
8 8 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 Cl 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -2.7000 0.0000 Br 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID>
196
> <NAME>
1-bromo-2-chlorobenzene
> <SOL>
-3.19
> <SMILES>
c1cccc(Cl)c1Br
> <SOL_classification>
(A) low
$$$$
1,3-dibromobenzene
SciTegic05121109362D
8 8 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 Br 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -2.7000 0.0000 Br 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID>
201
> <NAME>
1,3-dibromobenzene
> <SOL>
-3.54
> <SMILES>
c1ccc(Br)cc1Br
> <SOL_classification>
(A) low
$$$$
1,2,4-tribromobenzene
SciTegic05121109362D
9 9 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
0.0000 2.7000 0.0000 Br 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 Br 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -2.7000 0.0000 Br 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 1 1 0
8 9 1 0
M END
> <ID>
206
> <NAME>
1,2,4-tribromobenzene
> <SOL>
-4.5
> <SMILES>
c1cc(Br)cc(Br)c1Br
> <SOL_classification>
(A) low
$$$$
pentachlorobenzene
SciTegic05121109362D
11 11 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 Cl 0 0
0.0000 1.5000 0.0000 C 0 0
0.0000 2.7000 0.0000 Cl 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 Cl 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 Cl 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -2.7000 0.0000 Cl 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 2 0
10 1 1 0
10 11 1 0
M END
> <ID>
211
> <NAME>
pentachlorobenzene
> <SOL>
-5.65
> <SMILES>
c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
> <SOL_classification>
(A) low
$$$$
m-difluorobenzene
SciTegic05121109362D
8 8 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 F 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -2.7000 0.0000 F 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID>
216
> <NAME>
m-difluorobenzene
> <SOL>
-2
> <SMILES>
c1ccc(F)cc1F
> <SOL_classification>
(B) medium
$$$$
4-chlorobiphenyl
SciTegic05121109362D
13 14 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -3.0008 0.0000 C 0 0
-1.2978 -3.7529 0.0000 C 0 0
-1.2955 -5.2529 0.0000 C 0 0
0.0048 -6.0009 0.0000 C 0 0
0.0067 -7.2009 0.0000 Cl 0 0
1.3026 -5.2488 0.0000 C 0 0
1.3002 -3.7488 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
13 7 1 0
M END
> <ID>
221
> <NAME>
4-chlorobiphenyl
> <SOL>
-5.2
> <SMILES>
c1ccccc1c2ccc(Cl)cc2
> <SOL_classification>
(A) low
$$$$
2,4ﾴ-PCB
SciTegic05121109362D
14 15 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
0.0000 2.7000 0.0000 Cl 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -3.0008 0.0000 C 0 0
-1.2978 -3.7529 0.0000 C 0 0
-2.3380 -3.1546 0.0000 Cl 0 0
-1.2955 -5.2529 0.0000 C 0 0
0.0048 -6.0009 0.0000 C 0 0
1.3026 -5.2488 0.0000 C 0 0
1.3002 -3.7488 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 8 1 0
M END
> <ID>
226
> <NAME>
2,4ﾴ-PCB
> <SOL>
-5.28
> <SMILES>
c1cc(Cl)ccc1c2c(Cl)cccc2
> <SOL_classification>
(A) low
$$$$
2,2ﾴ,5-PCB
SciTegic05121109362D
15 16 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 Cl 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -3.0008 0.0000 C 0 0
-1.2978 -3.7529 0.0000 C 0 0
-2.3380 -3.1546 0.0000 Cl 0 0
-1.2955 -5.2529 0.0000 C 0 0
0.0048 -6.0009 0.0000 C 0 0
1.3026 -5.2488 0.0000 C 0 0
2.3428 -5.8471 0.0000 Cl 0 0
1.3002 -3.7488 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
13 15 2 0
15 8 1 0
M END
> <ID>
231
> <NAME>
2,2ﾴ,5-PCB
> <SOL>
-6.02
> <SMILES>
c1cccc(Cl)c1c2c(Cl)ccc(Cl)c2
> <SOL_classification>
(A) low
$$$$
2ﾴ,3,4-PCB
SciTegic05121109362D
15 16 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
0.0000 2.7000 0.0000 Cl 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 Cl 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -3.0008 0.0000 C 0 0
-1.2978 -3.7529 0.0000 C 0 0
-2.3380 -3.1546 0.0000 Cl 0 0
-1.2955 -5.2529 0.0000 C 0 0
0.0048 -6.0009 0.0000 C 0 0
1.3026 -5.2488 0.0000 C 0 0
1.3002 -3.7488 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 1 1 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 9 1 0
M END
> <ID>
236
> <NAME>
2ﾴ,3,4-PCB
> <SOL>
-6.29
> <SMILES>
c1cc(Cl)c(Cl)cc1c2c(Cl)cccc2
> <SOL_classification>
(A) low
$$$$
2,3,4,5-PCB
SciTegic05121109362D
16 17 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -3.0008 0.0000 C 0 0
-1.2978 -3.7529 0.0000 C 0 0
-2.3380 -3.1546 0.0000 Cl 0 0
-1.2955 -5.2529 0.0000 C 0 0
-2.3337 -5.8546 0.0000 Cl 0 0
0.0048 -6.0009 0.0000 C 0 0
0.0067 -7.2009 0.0000 Cl 0 0
1.3026 -5.2488 0.0000 C 0 0
2.3428 -5.8471 0.0000 Cl 0 0
1.3002 -3.7488 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 2 0
12 13 1 0
12 14 1 0
14 15 1 0
14 16 2 0
16 7 1 0
M END
> <ID>
241
> <NAME>
2,3,4,5-PCB
> <SOL>
-7.16
> <SMILES>
c1ccccc1c2c(Cl)c(Cl)c(Cl)c(Cl)c2
> <SOL_classification>
(A) low
$$$$
2,2ﾴ,5,6ﾴ-PCB
SciTegic05121109362D
16 17 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 Cl 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 Cl 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -3.0008 0.0000 C 0 0
-1.2978 -3.7529 0.0000 C 0 0
-2.3380 -3.1546 0.0000 Cl 0 0
-1.2955 -5.2529 0.0000 C 0 0
0.0048 -6.0009 0.0000 C 0 0
1.3026 -5.2488 0.0000 C 0 0
1.3002 -3.7488 0.0000 C 0 0
2.3385 -3.1472 0.0000 Cl 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 1 1 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 9 1 0
15 16 1 0
M END
> <ID>
246
> <NAME>
2,2ﾴ,5,6ﾴ-PCB
> <SOL>
-6.8
> <SMILES>
c1c(Cl)ccc(Cl)c1c2c(Cl)cccc2Cl
> <SOL_classification>
(A) low
$$$$
2,2ﾴ,3,4,5ﾴ-PCB
SciTegic05121109362D
17 18 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 Cl 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 Cl 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -3.0008 0.0000 C 0 0
-1.2978 -3.7529 0.0000 C 0 0
-2.3380 -3.1546 0.0000 Cl 0 0
-1.2955 -5.2529 0.0000 C 0 0
-2.3337 -5.8546 0.0000 Cl 0 0
0.0048 -6.0009 0.0000 C 0 0
0.0067 -7.2009 0.0000 Cl 0 0
1.3026 -5.2488 0.0000 C 0 0
1.3002 -3.7488 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 1 1 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 9 1 0
M END
> <ID>
251
> <NAME>
2,2ﾴ,3,4,5ﾴ-PCB
> <SOL>
-7.91
> <SMILES>
c1c(Cl)ccc(Cl)c1c2c(Cl)c(Cl)c(Cl)cc2
> <SOL_classification>
(A) low
$$$$
2,3,4,5,6-PCB
SciTegic05121109362D
17 18 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 Cl 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 Cl 0 0
0.0000 1.5000 0.0000 C 0 0
0.0000 2.7000 0.0000 Cl 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 Cl 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 Cl 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -3.0008 0.0000 C 0 0
-1.2978 -3.7529 0.0000 C 0 0
-1.2955 -5.2529 0.0000 C 0 0
0.0048 -6.0009 0.0000 C 0 0
1.3026 -5.2488 0.0000 C 0 0
1.3002 -3.7488 0.0000 C 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
7 9 1 0
9 10 1 0
9 11 2 0
11 2 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
M END
> <ID>
256
> <NAME>
2,3,4,5,6-PCB
> <SOL>
-7.92
> <SMILES>
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1c2ccccc2
> <SOL_classification>
(A) low
$$$$
2,2ﾴ,3,4,5,5ﾴ-PCB
SciTegic05121109362D
18 19 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 Cl 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 Cl 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -3.0008 0.0000 C 0 0
-1.2978 -3.7529 0.0000 C 0 0
-2.3380 -3.1546 0.0000 Cl 0 0
-1.2955 -5.2529 0.0000 C 0 0
-2.3337 -5.8546 0.0000 Cl 0 0
0.0048 -6.0009 0.0000 C 0 0
0.0067 -7.2009 0.0000 Cl 0 0
1.3026 -5.2488 0.0000 C 0 0
2.3428 -5.8471 0.0000 Cl 0 0
1.3002 -3.7488 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 1 1 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 2 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 2 0
18 9 1 0
M END
> <ID>
261
> <NAME>
2,2ﾴ,3,4,5,5ﾴ-PCB
> <SOL>
-7.68
> <SMILES>
c1c(Cl)ccc(Cl)c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2
> <SOL_classification>
(A) low
$$$$
2,2ﾴ,3,3ﾴ,4,4ﾴ-PCB
SciTegic05121109362D
18 19 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
0.0000 2.7000 0.0000 Cl 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 Cl 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 Cl 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -3.0008 0.0000 C 0 0
-1.2978 -3.7529 0.0000 C 0 0
-2.3380 -3.1546 0.0000 Cl 0 0
-1.2955 -5.2529 0.0000 C 0 0
-2.3337 -5.8546 0.0000 Cl 0 0
0.0048 -6.0009 0.0000 C 0 0
0.0067 -7.2009 0.0000 Cl 0 0
1.3026 -5.2488 0.0000 C 0 0
1.3002 -3.7488 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
5 7 1 0
7 8 1 0
7 9 2 0
9 1 1 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 2 0
15 16 1 0
15 17 1 0
17 18 2 0
18 10 1 0
M END
> <ID>
266
> <NAME>
2,2ﾴ,3,3ﾴ,4,4ﾴ-PCB
> <SOL>
-8.01
> <SMILES>
c1cc(Cl)c(Cl)c(Cl)c1c2c(Cl)c(Cl)c(Cl)cc2
> <SOL_classification>
(A) low
$$$$
2,2ﾴ,3,3ﾴ,5,5ﾴ,6,6ﾴ-PCB
SciTegic05121109362D
20 21 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 Cl 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 Cl 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 Cl 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 Cl 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -3.0008 0.0000 C 0 0
-1.2978 -3.7529 0.0000 C 0 0
-2.3380 -3.1546 0.0000 Cl 0 0
-1.2955 -5.2529 0.0000 C 0 0
-2.3337 -5.8546 0.0000 Cl 0 0
0.0048 -6.0009 0.0000 C 0 0
1.3026 -5.2488 0.0000 C 0 0
2.3428 -5.8471 0.0000 Cl 0 0
1.3002 -3.7488 0.0000 C 0 0
2.3385 -3.1472 0.0000 Cl 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 2 0
10 2 1 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 1 0
14 16 2 0
16 17 1 0
17 18 1 0
17 19 2 0
19 11 1 0
19 20 1 0
M END
> <ID>
271
> <NAME>
2,2ﾴ,3,3ﾴ,5,5ﾴ,6,6ﾴ-PCB
> <SOL>
-9.15
> <SMILES>
Clc1c(Cl)cc(Cl)c(Cl)c1c2c(Cl)c(Cl)cc(Cl)c2Cl
> <SOL_classification>
(A) low
$$$$
p,pﾴ-DDD
SciTegic05121109362D
18 19 0 0 0 0 999 V2000
4.9372 -1.3609 0.0000 Cl 0 0
3.8999 -0.7576 0.0000 C 0 0
3.9040 0.4424 0.0000 Cl 0 0
2.5973 -1.5031 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 Cl 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
2.5951 -3.0039 0.0000 C 0 0
3.8915 -3.7585 0.0000 C 0 0
3.8864 -5.2585 0.0000 C 0 0
2.5847 -6.0040 0.0000 C 0 0
2.5806 -7.2040 0.0000 Cl 0 0
1.2883 -5.2495 0.0000 C 0 0
1.2935 -3.7495 0.0000 C 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
11 5 1 0
4 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 2 0
18 12 1 0
M END
> <ID>
276
> <NAME>
p,pﾴ-DDD
> <SOL>
-7.2
> <SMILES>
ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2
> <SOL_classification>
(A) low
$$$$
2-bromonaphthalene
SciTegic05121109362D
11 12 0 0 0 0 999 V2000
0.0000 -0.7486 0.0000 C 0 0
0.0000 0.7486 0.0000 C 0 0
-1.2964 1.4973 0.0000 C 0 0
-2.6111 0.7486 0.0000 C 0 0
-2.6111 -0.7486 0.0000 C 0 0
-3.6486 -1.3517 0.0000 Br 0 0
1.2964 1.4973 0.0000 C 0 0
2.5929 0.7486 0.0000 C 0 0
2.5929 -0.7486 0.0000 C 0 0
1.2964 -1.4973 0.0000 C 0 0
-1.2964 -1.4973 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
2 7 1 0
7 8 2 0
8 9 1 0
1 10 1 0
10 9 2 0
1 11 1 0
11 5 2 0
M END
> <ID>
281
> <NAME>
2-bromonaphthalene
> <SOL>
-4.4
> <SMILES>
c(c(ccc1Br)ccc2)(c2)c1
> <SOL_classification>
(A) low
$$$$
2-pentanol
SciTegic05121109362D
6 5 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
4.9394 0.1503 0.0000 O 0 0
3.9000 1.9500 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
M END
> <ID>
286
> <NAME>
2-pentanol
> <SOL>
-0.29
> <SMILES>
CCCC(O)C
> <SOL_classification>
(C) high
$$$$
2,2-dimethyl-1-propanol
SciTegic05121109362D
6 5 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 O 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.6394 0.5997 0.0000 C 0 0
2.6000 -1.2000 0.0000 C 0 0
3.6391 -0.6002 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
3 6 1 0
M END
> <ID>
291
> <NAME>
2,2-dimethyl-1-propanol
> <SOL>
-0.4
> <SMILES>
OCC(C)(C)C
> <SOL_classification>
(C) high
$$$$
2,3-dimethylbutanol
SciTegic05121109362D
7 6 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
1.3000 1.9500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
2.6000 -1.2000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
4.9394 0.1503 0.0000 O 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
M END
> <ID>
296
> <NAME>
2,3-dimethylbutanol
> <SOL>
-0.39
> <SMILES>
CC(C)C(C)CO
> <SOL_classification>
(C) high
$$$$
4-methyl-1-pentanol
SciTegic05121109362D
7 6 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
1.3000 1.9500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
5.2000 0.0000 0.0000 C 0 0
6.2394 0.5997 0.0000 O 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
M END
> <ID>
301
> <NAME>
4-methyl-1-pentanol
> <SOL>
-1.14
> <SMILES>
CC(C)CCCO
> <SOL_classification>
(B) medium
$$$$
3,3-dimethyl-2-butanol
SciTegic05121109362D
7 6 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 O 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.6394 0.5997 0.0000 C 0 0
2.6000 -1.2000 0.0000 C 0 0
3.6391 -0.6002 0.0000 C 0 0
1.3000 1.9500 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
3 6 1 0
2 7 1 0
M END
> <ID>
306
> <NAME>
3,3-dimethyl-2-butanol
> <SOL>
-0.62
> <SMILES>
OC(C(C)(C)C)C
> <SOL_classification>
(C) high
$$$$
2-heptanol
SciTegic05121109362D
8 7 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 O 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
5.2000 0.0000 0.0000 C 0 0
6.5000 0.7500 0.0000 C 0 0
7.5394 0.1503 0.0000 C 0 0
1.3000 1.9500 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
2 8 1 0
M END
> <ID>
311
> <NAME>
2-heptanol
> <SOL>
-1.55
> <SMILES>
OC(CCCCC)C
> <SOL_classification>
(B) medium
$$$$
2,4-dimethyl-1-pentanol
SciTegic05121109362D
8 7 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 O 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
2.6000 -1.2000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
5.2000 0.0000 0.0000 C 0 0
6.2394 0.5997 0.0000 C 0 0
5.2000 -1.2000 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
M END
> <ID>
316
> <NAME>
2,4-dimethyl-1-pentanol
> <SOL>
-1.6
> <SMILES>
OCC(C)CC(C)C
> <SOL_classification>
(B) medium
$$$$
2,4-dimethyl-3-pentanol
SciTegic05121109362D
8 7 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
1.3000 1.9500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.6391 -0.6002 0.0000 O 0 0
2.6000 -1.2000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
4.9394 0.1503 0.0000 C 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
4 7 1 0
7 8 1 0
M END
> <ID>
321
> <NAME>
2,4-dimethyl-3-pentanol
> <SOL>
-1.22
> <SMILES>
CC(C)C(O)(C)CC
> <SOL_classification>
(B) medium
$$$$
2,3,3-trimethyl-2-butanol
SciTegic05121109362D
8 7 0 0 0 0 999 V2000
1.3000 1.9500 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
0.2606 0.1503 0.0000 O 0 0
0.2609 1.3502 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.6394 0.5997 0.0000 C 0 0
2.6000 -1.2000 0.0000 C 0 0
3.6391 -0.6002 0.0000 C 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
M END
> <ID>
326
> <NAME>
2,3,3-trimethyl-2-butanol
> <SOL>
-0.72
> <SMILES>
CC(O)(C)C(C)(C)C
> <SOL_classification>
(C) high
$$$$
3-methyl-3-heptanol
SciTegic05121109362D
9 8 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
2.6000 -1.2000 0.0000 C 0 0
1.5608 -0.6002 0.0000 O 0 0
3.9000 0.7500 0.0000 C 0 0
5.2000 0.0000 0.0000 C 0 0
6.5000 0.7500 0.0000 C 0 0
7.5394 0.1503 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
3 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
M END
> <ID>
331
> <NAME>
3-methyl-3-heptanol
> <SOL>
-1.6
> <SMILES>
CCC(C)(O)CCCC
> <SOL_classification>
(B) medium
$$$$
1-decanol
SciTegic05121109362D
11 10 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 O 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
5.2000 0.0000 0.0000 C 0 0
6.5000 0.7500 0.0000 C 0 0
7.7999 0.0000 0.0000 C 0 0
9.0999 0.7500 0.0000 C 0 0
10.3999 0.0000 0.0000 C 0 0
11.6999 0.7500 0.0000 C 0 0
12.7393 0.1503 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
M END
> <ID>
336
> <NAME>
1-decanol
> <SOL>
-3.63
> <SMILES>
OCCCCCCCCCC
> <SOL_classification>
(A) low
$$$$
p-methylbenzyl_alcohol
SciTegic05121109362D
9 9 0 0 0 0 999 V2000
2.5956 -2.7031 0.0000 O 0 0
2.5973 -1.5031 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
3 9 1 0
9 7 2 0
M END
> <ID>
341
> <NAME>
p-methylbenzyl_alcohol
> <SOL>
-1.2
> <SMILES>
OCc(ccc(c1)C)c1
> <SOL_classification>
(B) medium
$$$$
1,2-benzenediol
SciTegic05121109362D
8 8 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 O 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
2 8 1 0
8 7 2 0
M END
> <ID>
346
> <NAME>
1,2-benzenediol
> <SOL>
0.62
> <SMILES>
Oc(c(O)ccc1)c1
> <SOL_classification>
(C) high
$$$$
m-cresol
SciTegic05121109362D
8 8 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -2.7000 0.0000 O 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID>
351
> <NAME>
m-cresol
> <SOL>
-0.68
> <SMILES>
c1ccc(C)cc1O
> <SOL_classification>
(C) high
$$$$
thymol
SciTegic05121109362D
11 11 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 C 0 0
2.5972 1.5031 0.0000 C 0 0
2.5955 2.7031 0.0000 C 0 0
3.6375 0.9049 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
3 8 1 0
8 9 1 0
8 10 1 0
2 11 1 0
11 6 2 0
M END
> <ID>
356
> <NAME>
thymol
> <SOL>
-2.22
> <SMILES>
Oc(c(ccc1C)C(C)C)c1
> <SOL_classification>
(B) medium
$$$$
2-naphthol
SciTegic05121109362D
11 12 0 0 0 0 999 V2000
-3.6486 1.3517 0.0000 O 0 0
-2.6111 0.7486 0.0000 C 0 0
-2.6111 -0.7486 0.0000 C 0 0
-1.2964 -1.4973 0.0000 C 0 0
0.0000 -0.7486 0.0000 C 0 0
0.0000 0.7486 0.0000 C 0 0
1.2964 1.4973 0.0000 C 0 0
2.5929 0.7486 0.0000 C 0 0
2.5929 -0.7486 0.0000 C 0 0
1.2964 -1.4973 0.0000 C 0 0
-1.2964 1.4973 0.0000 C 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
5 10 1 0
10 9 2 0
2 11 1 0
11 6 2 0
M END
> <ID>
361
> <NAME>
2-naphthol
> <SOL>
-2.28
> <SMILES>
Oc(ccc(c1ccc2)c2)c1
> <SOL_classification>
(B) medium
$$$$
butanal
SciTegic05121109362D
5 4 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
4.9394 0.1503 0.0000 O 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
M END
> <ID>
366
> <NAME>
butanal
> <SOL>
-0.01
> <SMILES>
CCCC=O
> <SOL_classification>
(C) high
$$$$
nonanal
SciTegic05121109362D
10 9 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 O 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
5.2000 0.0000 0.0000 C 0 0
6.5000 0.7500 0.0000 C 0 0
7.7999 0.0000 0.0000 C 0 0
9.0999 0.7500 0.0000 C 0 0
10.3999 0.0000 0.0000 C 0 0
11.4393 0.5997 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
M END
> <ID>
371
> <NAME>
nonanal
> <SOL>
-3.17
> <SMILES>
O=CCCCCCCCC
> <SOL_classification>
(A) low
$$$$
furfural
SciTegic05121109362D
7 7 0 0 0 0 999 V2000
1.1385 -3.3418 0.0000 O 0 0
1.6281 -2.2462 0.0000 C 0 0
0.7500 -1.0323 0.0000 C 0 0
1.2135 0.3943 0.0000 O 0 0
0.0000 1.2760 0.0000 C 0 0
-1.2135 0.3943 0.0000 C 0 0
-0.7500 -1.0323 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 3
3 7 2 3
7 6 1 0
M END
> <ID>
376
> <NAME>
furfural
> <SOL>
-0.1
> <SMILES>
O=CC(OC=C1)=C1
> <SOL_classification>
(C) high
$$$$
cyclohexanone
SciTegic05121109362D
7 7 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
2 7 1 0
7 6 1 0
M END
> <ID>
381
> <NAME>
cyclohexanone
> <SOL>
-0.6
> <SMILES>
O=C(CCCC1)C1
> <SOL_classification>
(C) high
$$$$
2-nonanone
SciTegic05121109362D
10 9 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 O 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
5.2000 0.0000 0.0000 C 0 0
6.5000 0.7500 0.0000 C 0 0
7.7999 0.0000 0.0000 C 0 0
9.0999 0.7500 0.0000 C 0 0
10.1394 0.1503 0.0000 C 0 0
1.3000 1.9500 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
2 10 1 0
M END
> <ID>
386
> <NAME>
2-nonanone
> <SOL>
-2.58
> <SMILES>
O=C(CCCCCCC)C
> <SOL_classification>
(B) medium
$$$$
2,5-cyclohexadiene-1,4-dione
SciTegic05121109362D
8 8 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
2.3383 -1.3500 0.0000 O 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 O 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
1 3 1 0
3 4 2 3
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 3
8 1 1 0
M END
> <ID>
391
> <NAME>
2,5-cyclohexadiene-1,4-dione
> <SOL>
-0.99
> <SMILES>
C1(=O)C=CC(=O)C=C1
> <SOL_classification>
(C) high
$$$$
benzophenone
SciTegic05121109362D
14 15 0 0 0 0 999 V2000
3.6375 -0.9049 0.0000 O 0 0
2.5973 -1.5031 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
2.5951 -3.0039 0.0000 C 0 0
3.8915 -3.7585 0.0000 C 0 0
3.8864 -5.2585 0.0000 C 0 0
2.5847 -6.0040 0.0000 C 0 0
1.2883 -5.2495 0.0000 C 0 0
1.2935 -3.7495 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
3 8 1 0
8 7 2 0
2 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
9 14 1 0
14 13 2 0
M END
> <ID>
396
> <NAME>
benzophenone
> <SOL>
-3.12
> <SMILES>
O=C(c(cccc1)c1)c(cccc2)c2
> <SOL_classification>
(A) low
$$$$
succinic_acid
SciTegic05121109362D
8 7 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 O 0 0
1.3000 0.7500 0.0000 C 0 0
1.3000 1.9500 0.0000 O 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
5.2000 0.0000 0.0000 C 0 0
6.2394 0.5997 0.0000 O 0 0
5.2000 -1.2000 0.0000 O 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
M END
> <ID>
401
> <NAME>
succinic_acid
> <SOL>
-0.2
> <SMILES>
O=C(O)CCC(=O)O
> <SOL_classification>
(C) high
$$$$
caprinic_acid
SciTegic05121109362D
12 11 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
5.2000 0.0000 0.0000 C 0 0
6.5000 0.7500 0.0000 C 0 0
7.7999 0.0000 0.0000 C 0 0
9.0999 0.7500 0.0000 C 0 0
10.3999 0.0000 0.0000 C 0 0
11.6999 0.7500 0.0000 C 0 0
12.7393 0.1503 0.0000 O 0 0
11.6999 1.9500 0.0000 O 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
M END
> <ID>
406
> <NAME>
caprinic_acid
> <SOL>
-3.44
> <SMILES>
CCCCCCCCCC(=O)O
> <SOL_classification>
(A) low
$$$$
m-toluic_acid
SciTegic05121109362D
10 10 0 0 0 0 999 V2000
2.5956 -2.7031 0.0000 O 0 0
2.5973 -1.5031 0.0000 C 0 0
3.6375 -0.9049 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
4 10 1 0
10 8 2 0
M END
> <ID>
411
> <NAME>
m-toluic_acid
> <SOL>
-2.14
> <SMILES>
O=C(O)c(cccc1C)c1
> <SOL_classification>
(B) medium
$$$$
cinnamic_acid
SciTegic05121109362D
11 11 0 0 0 0 999 V2000
3.8916 -4.9570 0.0000 O 0 0
3.8933 -3.7570 0.0000 C 0 0
4.9336 -3.1588 0.0000 O 0 0
2.5951 -3.0039 0.0000 C 0 0
2.5973 -1.5031 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 3
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
6 11 1 0
11 10 2 0
M END
> <ID>
416
> <NAME>
cinnamic_acid
> <SOL>
-2.48
> <SMILES>
O=C(O)C=Cc(cccc1)c1
> <SOL_classification>
(B) medium
$$$$
1-naphthaceneacetic_acid
SciTegic05121109362D
14 15 0 0 0 0 999 V2000
2.6028 -4.9467 0.0000 O 0 0
2.6003 -3.7467 0.0000 C 0 0
3.6385 -3.1449 0.0000 O 0 0
1.2995 -2.9981 0.0000 C 0 0
1.2964 -1.4973 0.0000 C 0 0
0.0000 -0.7486 0.0000 C 0 0
0.0000 0.7486 0.0000 C 0 0
-1.2964 1.4973 0.0000 C 0 0
-2.6111 0.7486 0.0000 C 0 0
-2.6111 -0.7486 0.0000 C 0 0
1.2964 1.4973 0.0000 C 0 0
2.5929 0.7486 0.0000 C 0 0
-1.2964 -1.4973 0.0000 C 0 0
2.5929 -0.7486 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
7 11 2 0
11 12 1 0
6 13 1 0
13 10 2 0
5 14 1 0
14 12 2 0
M END
> <ID>
421
> <NAME>
1-naphthaceneacetic_acid
> <SOL>
-2.65
> <SMILES>
O=C(O)Cc(c(c(ccc1)cc2)c1)c2
> <SOL_classification>
(B) medium
$$$$
diphenylacetic_acid
SciTegic05121109362D
16 17 0 0 0 0 999 V2000
4.9372 -1.3609 0.0000 O 0 0
3.8999 -0.7576 0.0000 C 0 0
3.9040 0.4424 0.0000 O 0 0
2.5973 -1.5031 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
2.5951 -3.0039 0.0000 C 0 0
3.8915 -3.7585 0.0000 C 0 0
3.8864 -5.2585 0.0000 C 0 0
2.5847 -6.0040 0.0000 C 0 0
1.2883 -5.2495 0.0000 C 0 0
1.2935 -3.7495 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
5 10 1 0
10 9 2 0
4 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
11 16 1 0
16 15 2 0
M END
> <ID>
426
> <NAME>
diphenylacetic_acid
> <SOL>
-3.22
> <SMILES>
O=C(O)C(c(cccc1)c1)c(cccc2)c2
> <SOL_classification>
(A) low
$$$$
tetradecanoic_acid
SciTegic05121109362D
16 15 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 O 0 0
1.3000 0.7500 0.0000 C 0 0
1.3000 1.9500 0.0000 O 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
5.2000 0.0000 0.0000 C 0 0
6.5000 0.7500 0.0000 C 0 0
7.7999 0.0000 0.0000 C 0 0
9.0999 0.7500 0.0000 C 0 0
10.3999 0.0000 0.0000 C 0 0
11.6999 0.7500 0.0000 C 0 0
12.9999 0.0000 0.0000 C 0 0
14.2999 0.7500 0.0000 C 0 0
15.5999 0.0000 0.0000 C 0 0
16.8999 0.7500 0.0000 C 0 0
17.9393 0.1503 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
M END
> <ID>
431
> <NAME>
tetradecanoic_acid
> <SOL>
-5.33
> <SMILES>
O=C(O)CCCCCCCCCCCCC
> <SOL_classification>
(A) low
$$$$
ethyl_formate
SciTegic05121109362D
5 4 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 O 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 O 0 0
3.9000 0.7500 0.0000 C 0 0
4.9394 0.1503 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
M END
> <ID>
436
> <NAME>
ethyl_formate
> <SOL>
0.15
> <SMILES>
O=COCC
> <SOL_classification>
(C) high
$$$$
ethyl_propionate
SciTegic05121109362D
7 6 0 0 0 0 999 V2000
3.9000 1.9500 0.0000 O 0 0
3.9000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 O 0 0
1.3000 0.7500 0.0000 C 0 0
0.2606 0.1503 0.0000 C 0 0
5.2000 0.0000 0.0000 C 0 0
6.2394 0.5997 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 1 0
M END
> <ID>
441
> <NAME>
ethyl_propionate
> <SOL>
-0.66
> <SMILES>
O=C(OCC)CC
> <SOL_classification>
(C) high
$$$$
ethyl_butyrate
SciTegic05121109362D
8 7 0 0 0 0 999 V2000
3.9000 1.9500 0.0000 O 0 0
3.9000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 O 0 0
1.3000 0.7500 0.0000 C 0 0
0.2606 0.1503 0.0000 C 0 0
5.2000 0.0000 0.0000 C 0 0
6.5000 0.7500 0.0000 C 0 0
7.5394 0.1503 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 1 0
7 8 1 0
M END
> <ID>
446
> <NAME>
ethyl_butyrate
> <SOL>
-1.28
> <SMILES>
O=C(OCC)CCC
> <SOL_classification>
(B) medium
$$$$
propyl_butyrate
SciTegic05121109362D
9 8 0 0 0 0 999 V2000
5.2000 -1.2000 0.0000 O 0 0
5.2000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 O 0 0
2.6000 0.0000 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
0.2606 0.1503 0.0000 C 0 0
6.5000 0.7500 0.0000 C 0 0
7.7999 0.0000 0.0000 C 0 0
8.8394 0.5997 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
2 7 1 0
7 8 1 0
8 9 1 0
M END
> <ID>
451
> <NAME>
propyl_butyrate
> <SOL>
-1.92
> <SMILES>
O=C(OCCC)CCC
> <SOL_classification>
(B) medium
$$$$
ethyl_capronate
SciTegic05121109362D
10 9 0 0 0 0 999 V2000
3.9000 1.9500 0.0000 O 0 0
3.9000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 O 0 0
1.3000 0.7500 0.0000 C 0 0
0.2606 0.1503 0.0000 C 0 0
5.2000 0.0000 0.0000 C 0 0
6.5000 0.7500 0.0000 C 0 0
7.7999 0.0000 0.0000 C 0 0
9.0999 0.7500 0.0000 C 0 0
10.1394 0.1503 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
M END
> <ID>
456
> <NAME>
ethyl_capronate
> <SOL>
-2.31
> <SMILES>
O=C(OCC)CCCCC
> <SOL_classification>
(B) medium
$$$$
ethyl_nonanoate
SciTegic05121109362D
13 12 0 0 0 0 999 V2000
3.9000 1.9500 0.0000 O 0 0
3.9000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 O 0 0
1.3000 0.7500 0.0000 C 0 0
0.2606 0.1503 0.0000 C 0 0
5.2000 0.0000 0.0000 C 0 0
6.5000 0.7500 0.0000 C 0 0
7.7999 0.0000 0.0000 C 0 0
9.0999 0.7500 0.0000 C 0 0
10.3999 0.0000 0.0000 C 0 0
11.6999 0.7500 0.0000 C 0 0
12.9999 0.0000 0.0000 C 0 0
14.0393 0.5997 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
M END
> <ID>
461
> <NAME>
ethyl_nonanoate
> <SOL>
-3.8
> <SMILES>
O=C(OCC)CCCCCCCC
> <SOL_classification>
(A) low
$$$$
methyl_benzoate
SciTegic05121109362D
10 10 0 0 0 0 999 V2000
3.6375 -0.9049 0.0000 O 0 0
2.5973 -1.5031 0.0000 C 0 0
2.5951 -3.0039 0.0000 O 0 0
3.6331 -3.6060 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
5 10 1 0
10 9 2 0
M END
> <ID>
466
> <NAME>
methyl_benzoate
> <SOL>
-1.85
> <SMILES>
O=C(OC)c(cccc1)c1
> <SOL_classification>
(B) medium
$$$$
dibutyl_phthalate
SciTegic05121109362D
20 20 0 0 0 0 999 V2000
3.6375 -0.9049 0.0000 O 0 0
2.5973 -1.5031 0.0000 C 0 0
2.5951 -3.0039 0.0000 O 0 0
3.8933 -3.7570 0.0000 C 0 0
3.8912 -5.2578 0.0000 C 0 0
5.1894 -6.0109 0.0000 C 0 0
5.1877 -7.2109 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
2.5972 1.5031 0.0000 C 0 0
3.6375 0.9049 0.0000 O 0 0
2.5951 3.0039 0.0000 O 0 0
3.8933 3.7570 0.0000 C 0 0
3.8912 5.2578 0.0000 C 0 0
5.1894 6.0109 0.0000 C 0 0
5.1876 7.2109 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
2 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
9 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
8 20 1 0
20 12 2 0
M END
> <ID>
471
> <NAME>
dibutyl_phthalate
> <SOL>
-4.4
> <SMILES>
O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1
> <SOL_classification>
(A) low
$$$$
diethyl_ether
SciTegic05121109362D
5 4 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 O 0 0
3.9000 0.7500 0.0000 C 0 0
4.9394 0.1503 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
M END
> <ID>
476
> <NAME>
diethyl_ether
> <SOL>
-0.09
> <SMILES>
CCOCC
> <SOL_classification>
(C) high
$$$$
methyl_t-butyl_ether
SciTegic05121109362D
6 5 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 O 0 0
2.6000 0.0000 0.0000 C 0 0
3.6394 0.5997 0.0000 C 0 0
2.6000 -1.2000 0.0000 C 0 0
3.6391 -0.6002 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
3 6 1 0
M END
> <ID>
481
> <NAME>
methyl_t-butyl_ether
> <SOL>
-0.24
> <SMILES>
COC(C)(C)C
> <SOL_classification>
(C) high
$$$$
propyl_isopropyl_ether
SciTegic05121109362D
7 6 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 O 0 0
5.2000 0.0000 0.0000 C 0 0
6.2394 0.5997 0.0000 C 0 0
5.2000 -1.2000 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
M END
> <ID>
486
> <NAME>
propyl_isopropyl_ether
> <SOL>
-1.34
> <SMILES>
CCCOC(C)C
> <SOL_classification>
(B) medium
$$$$
anisole
SciTegic05121109362D
8 8 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0031 -3.0008 0.0000 O 0 0
1.0432 -3.5993 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
M END
> <ID>
491
> <NAME>
anisole
> <SOL>
-1.85
> <SMILES>
c1ccccc1OC
> <SOL_classification>
(B) medium
$$$$
styrene_oxide
SciTegic05121109362D
9 10 0 0 0 0 999 V2000
4.0197 -1.4569 0.0000 O 0 0
2.5987 -1.5004 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
3.2676 -2.7548 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
3 8 1 0
8 7 2 0
1 9 1 0
9 2 1 0
M END
> <ID>
496
> <NAME>
styrene_oxide
> <SOL>
-1.6
> <SMILES>
O(C1c(cccc2)c2)C1
> <SOL_classification>
(B) medium
$$$$
2-butoxyethanol
SciTegic05121109362D
8 7 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
5.2000 0.0000 0.0000 O 0 0
6.5000 0.7500 0.0000 C 0 0
7.7999 0.0000 0.0000 C 0 0
8.8394 0.5997 0.0000 O 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
M END
> <ID>
501
> <NAME>
2-butoxyethanol
> <SOL>
-0.42
> <SMILES>
CCCCOCCO
> <SOL_classification>
(C) high
$$$$
hydrocortisone
SciTegic05121109362D
26 29 0 0 0 0 999 V2000
4.5927 4.4532 0.0000 O 0 0
4.5993 3.2532 0.0000 C 0 0
3.3032 2.5367 0.0000 C 0 0
2.2469 3.1060 0.0000 O 0 0
2.0440 1.7885 0.0000 C 0 0
2.0440 0.3467 0.0000 C 0 0
0.8030 -0.3650 0.0000 C 0 0
-0.4380 0.3285 0.0000 C 0 0
-1.6790 -0.3832 0.0000 C 0 0
-1.6790 -1.8250 0.0000 C 0 0
-2.9382 -2.5732 0.0000 C 0 0
-4.1792 -1.8432 0.0000 C 0 0
-5.2209 -2.4390 0.0000 O 0 0
-4.1792 -0.4015 0.0000 C 0 0
-0.4197 -2.5550 0.0000 C 0 0
-2.9565 0.3102 0.0000 C 0 0
-1.6930 0.8167 0.0000 C 0 0
-0.4562 1.7885 0.0000 C 0 0
-1.4997 2.3811 0.0000 O 0 0
0.8212 -1.8067 0.0000 C 0 0
4.5625 0.3285 0.0000 C 0 0
0.8030 2.5185 0.0000 C 0 0
1.0061 1.1862 0.0000 C 0 0
4.5625 1.8067 0.0000 C 0 0
5.9034 2.5103 0.0000 C 0 0
6.9395 3.1157 0.0000 O 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 3
11 12 1 0
12 13 2 0
12 14 1 0
10 15 1 0
9 16 1 0
16 14 1 0
9 17 1 0
8 18 1 0
18 19 1 0
7 20 1 0
20 15 1 0
6 21 1 0
5 22 1 0
22 18 1 0
5 23 1 0
3 24 1 0
24 21 1 0
2 25 1 0
25 26 1 0
M END
> <ID>
506
> <NAME>
hydrocortisone
> <SOL>
-2.97
> <SMILES>
O=C(C(O)(C(C(C(C(C(C(=CC(=O)C1)C2)(C1)C)C3O)C2)C4)(C3)C)C4)CO
> <SOL_classification>
(B) medium
$$$$
prednisolone_acetate
SciTegic05121109362D
29 32 0 0 0 0 999 V2000
-5.2209 -2.4390 0.0000 O 0 0
-4.1792 -1.8432 0.0000 C 0 0
-2.9382 -2.5732 0.0000 C 0 0
-1.6790 -1.8250 0.0000 C 0 0
-0.4197 -2.5550 0.0000 C 0 0
0.8212 -1.8067 0.0000 C 0 0
0.8030 -0.3650 0.0000 C 0 0
2.0440 0.3467 0.0000 C 0 0
4.5625 0.3285 0.0000 C 0 0
4.5625 1.8067 0.0000 C 0 0
3.3032 2.5367 0.0000 C 0 0
2.2469 3.1060 0.0000 O 0 0
4.5993 3.2532 0.0000 C 0 0
4.5927 4.4532 0.0000 O 0 0
5.9034 2.5103 0.0000 C 0 0
7.1993 3.2675 0.0000 O 0 0
8.5033 2.5246 0.0000 C 0 0
9.5395 3.1300 0.0000 O 0 0
8.5099 1.3246 0.0000 C 0 0
2.0440 1.7885 0.0000 C 0 0
1.0061 1.1862 0.0000 C 0 0
0.8030 2.5185 0.0000 C 0 0
-0.4562 1.7885 0.0000 C 0 0
-1.4997 2.3811 0.0000 O 0 0
-0.4380 0.3285 0.0000 C 0 0
-1.6790 -0.3832 0.0000 C 0 0
-1.6930 0.8167 0.0000 C 0 0
-2.9565 0.3102 0.0000 C 0 0
-4.1792 -0.4015 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
11 20 1 0
20 8 1 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
25 7 1 0
25 26 1 0
26 4 1 0
26 27 1 0
26 28 1 0
28 29 2 3
29 2 1 0
M END
> <ID>
511
> <NAME>
prednisolone_acetate
> <SOL>
-4.37
> <SMILES>
O=C1C=C2CCC3C4CCC(O)(C(=O)COC(=O)C)C4(C)CC(O)C3C2(C)C=C1
> <SOL_classification>
(A) low
$$$$
deoxycorticosterone
SciTegic05121109362D
24 27 0 0 0 0 999 V2000
-4.1792 -0.4015 0.0000 C 0 0
-4.1792 -1.8432 0.0000 C 0 0
-5.2209 -2.4390 0.0000 O 0 0
-2.9382 -2.5732 0.0000 C 0 0
-1.6790 -1.8250 0.0000 C 0 0
-0.4197 -2.5550 0.0000 C 0 0
0.8212 -1.8067 0.0000 C 0 0
0.8030 -0.3650 0.0000 C 0 0
2.0440 0.3467 0.0000 C 0 0
4.5625 0.3285 0.0000 C 0 0
4.5625 1.8067 0.0000 C 0 0
3.3032 2.5367 0.0000 C 0 0
3.3007 4.0378 0.0000 C 0 0
2.2604 4.6358 0.0000 O 0 0
4.5988 4.7911 0.0000 C 0 0
4.5969 5.9911 0.0000 O 0 0
2.0440 1.7885 0.0000 C 0 0
2.0413 2.9885 0.0000 C 0 0
0.8030 2.5185 0.0000 C 0 0
-0.4562 1.7885 0.0000 C 0 0
-0.4380 0.3285 0.0000 C 0 0
-1.6790 -0.3832 0.0000 C 0 0
-1.6930 0.8167 0.0000 C 0 0
-2.9565 0.3102 0.0000 C 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
12 17 1 0
17 9 1 0
17 18 1 0
17 19 1 0
19 20 1 0
20 21 1 0
21 8 1 0
21 22 1 0
22 5 1 0
22 23 1 0
22 24 1 0
24 1 1 0
M END
> <ID>
516
> <NAME>
deoxycorticosterone
> <SOL>
-3.75
> <SMILES>
C1C(=O)C=C2CCC3C4CCC(C(=O)CO)C4(C)CCC3C2(C)C1
> <SOL_classification>
(A) low
$$$$
fludrocortisone
SciTegic05121109362D
27 30 0 0 0 0 999 V2000
2.0413 2.9885 0.0000 C 0 0
2.0440 1.7885 0.0000 C 0 0
0.8030 2.5185 0.0000 C 0 0
-0.4562 1.7885 0.0000 C 0 0
-1.4997 2.3811 0.0000 O 0 0
-0.4380 0.3285 0.0000 C 0 0
-1.4801 0.9235 0.0000 F 0 0
0.8030 -0.3650 0.0000 C 0 0
0.8212 -1.8067 0.0000 C 0 0
-0.4197 -2.5550 0.0000 C 0 0
-1.6790 -1.8250 0.0000 C 0 0
-2.9382 -2.5732 0.0000 C 0 0
-4.1792 -1.8432 0.0000 C 0 0
-5.2209 -2.4390 0.0000 O 0 0
-4.1792 -0.4015 0.0000 C 0 0
-2.9565 0.3102 0.0000 C 0 0
-1.6790 -0.3832 0.0000 C 0 0
-2.7111 -0.9954 0.0000 C 0 0
2.0440 0.3467 0.0000 C 0 0
4.5625 0.3285 0.0000 C 0 0
4.5625 1.8067 0.0000 C 0 0
3.3032 2.5367 0.0000 C 0 0
3.3384 1.3372 0.0000 O 0 0
4.5993 3.2532 0.0000 C 0 0
4.5927 4.4532 0.0000 O 0 0
5.9034 2.5103 0.0000 C 0 0
6.9395 3.1157 0.0000 O 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 3
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 11 1 0
17 6 1 0
17 18 1 0
8 19 1 0
19 2 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 2 1 0
22 23 1 0
22 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
M END
> <ID>
521
> <NAME>
fludrocortisone
> <SOL>
-3.43
> <SMILES>
CC12CC(O)C3(F)C(CCC4=CC(=O)CCC43C)C2CCC1(O)C(=O)CO
> <SOL_classification>
(A) low
$$$$
salicylic_acid
SciTegic05121109362D
10 10 0 0 0 0 999 V2000
2.5956 -2.7031 0.0000 O 0 0
2.5973 -1.5031 0.0000 C 0 0
3.6375 -0.9049 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 O 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 9 1 0
4 10 1 0
10 9 2 0
M END
> <ID>
526
> <NAME>
salicylic_acid
> <SOL>
-1.82
> <SMILES>
O=C(O)c(c(O)ccc1)c1
> <SOL_classification>
(B) medium
$$$$
ethyl-p-hydroxybenzoate
SciTegic05121109362D
12 12 0 0 0 0 999 V2000
3.6375 -0.9049 0.0000 O 0 0
2.5973 -1.5031 0.0000 C 0 0
2.5951 -3.0039 0.0000 O 0 0
3.8933 -3.7570 0.0000 C 0 0
3.8916 -4.9570 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 O 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
6 12 1 0
12 11 2 0
M END
> <ID>
531
> <NAME>
ethyl-p-hydroxybenzoate
> <SOL>
-2.35
> <SMILES>
O=C(OCC)c(ccc(O)c1)c1
> <SOL_classification>
(B) medium
$$$$
2-chlorophenol
SciTegic05121109362D
8 8 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 Cl 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
3 7 1 0
2 8 1 0
8 6 2 0
M END
> <ID>
536
> <NAME>
2-chlorophenol
> <SOL>
-1.06
> <SMILES>
Oc(c(ccc1)Cl)c1
> <SOL_classification>
(B) medium
$$$$
2,4,6-trichlorophenol
SciTegic05121109362D
10 10 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 Cl 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
0.0000 2.7000 0.0000 Cl 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 Cl 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -2.7000 0.0000 O 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
7 8 1 0
7 9 2 0
9 2 1 0
9 10 1 0
M END
> <ID>
541
> <NAME>
2,4,6-trichlorophenol
> <SOL>
-2.34
> <SMILES>
Clc1cc(Cl)cc(Cl)c1O
> <SOL_classification>
(B) medium
$$$$
p-chlorobenzoic_acid
SciTegic05121109362D
10 10 0 0 0 0 999 V2000
2.5956 -2.7031 0.0000 O 0 0
2.5973 -1.5031 0.0000 C 0 0
3.6375 -0.9049 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 Cl 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
4 10 1 0
10 8 2 0
M END
> <ID>
546
> <NAME>
p-chlorobenzoic_acid
> <SOL>
-3.31
> <SMILES>
O=C(O)c(ccc(c1)Cl)c1
> <SOL_classification>
(A) low
$$$$
dieldrin
SciTegic05121109362D
19 23 0 0 0 0 999 V2000
-3.9577 -1.6696 0.0000 Cl 0 0
-2.9300 -1.0500 0.0000 C 0 0
-2.4600 -0.2600 0.0000 C 0 0
-3.6599 -0.2729 0.0000 Cl 0 0
-0.7200 0.3500 0.0000 C 0 0
-0.0832 1.3671 0.0000 Cl 0 0
0.7200 -0.4500 0.0000 C 0 0
2.5000 0.2700 0.0000 C 0 0
2.2100 1.7700 0.0000 C 0 0
2.1100 -0.4300 0.0000 C 0 0
3.6300 -1.1300 0.0000 C 0 0
4.9100 -2.3500 0.0000 O 0 0
4.0300 -0.5100 0.0000 C 0 0
0.3000 -1.0800 0.0000 C 0 0
-1.1200 -0.2600 0.0000 C 0 0
-1.7364 -1.2896 0.0000 Cl 0 0
-0.9900 1.8000 0.0000 C 0 0
0.1305 2.2294 0.0000 Cl 0 0
-1.8686 2.6173 0.0000 Cl 0 0
1 2 1 0
2 3 2 3
3 4 1 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 8 1 0
13 11 1 0
10 14 1 0
14 7 1 0
14 15 1 0
15 2 1 0
15 16 1 0
15 17 1 0
17 5 1 0
17 18 1 0
17 19 1 0
M END
> <ID>
551
> <NAME>
dieldrin
> <SOL>
-6.29
> <SMILES>
ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl
> <SOL_classification>
(A) low
$$$$
hexylamine
SciTegic05121109362D
7 6 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
5.2000 0.0000 0.0000 C 0 0
6.5000 0.7500 0.0000 C 0 0
7.5394 0.1503 0.0000 N 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
M END
> <ID>
556
> <NAME>
hexylamine
> <SOL>
-1.1
> <SMILES>
CCCCCCN
> <SOL_classification>
(B) medium
$$$$
n-octylamine
SciTegic05121109362D
9 8 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
5.2000 0.0000 0.0000 C 0 0
6.5000 0.7500 0.0000 C 0 0
7.7999 0.0000 0.0000 C 0 0
9.0999 0.7500 0.0000 C 0 0
10.1394 0.1503 0.0000 N 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
M END
> <ID>
561
> <NAME>
n-octylamine
> <SOL>
-2.75
> <SMILES>
CCCCCCCCN
> <SOL_classification>
(B) medium
$$$$
N-methylaniline
SciTegic05121109362D
8 8 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0031 -3.0008 0.0000 N 0 0
1.0432 -3.5993 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
M END
> <ID>
566
> <NAME>
N-methylaniline
> <SOL>
-1.28
> <SMILES>
c1ccccc1NC
> <SOL_classification>
(B) medium
$$$$
N,N-dimethylaniline
SciTegic05121109362D
9 9 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0031 -3.0008 0.0000 N 0 0
1.0432 -3.5993 0.0000 C 0 0
-1.0351 -3.6026 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
7 9 1 0
M END
> <ID>
571
> <NAME>
N,N-dimethylaniline
> <SOL>
-1.92
> <SMILES>
c1ccccc1N(C)C
> <SOL_classification>
(B) medium
$$$$
1-naphthylamine
SciTegic05121109362D
11 12 0 0 0 0 999 V2000
0.0000 -0.7486 0.0000 C 0 0
0.0000 0.7486 0.0000 C 0 0
-1.2964 1.4973 0.0000 C 0 0
-1.2928 2.6973 0.0000 N 0 0
-2.6111 0.7486 0.0000 C 0 0
-2.6111 -0.7486 0.0000 C 0 0
1.2964 1.4973 0.0000 C 0 0
2.5929 0.7486 0.0000 C 0 0
2.5929 -0.7486 0.0000 C 0 0
1.2964 -1.4973 0.0000 C 0 0
-1.2964 -1.4973 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
2 7 1 0
7 8 2 0
8 9 1 0
1 10 1 0
10 9 2 0
1 11 1 0
11 6 2 0
M END
> <ID>
576
> <NAME>
1-naphthylamine
> <SOL>
-1.92
> <SMILES>
c(c(c(N)cc1)ccc2)(c2)c1
> <SOL_classification>
(B) medium
$$$$
2,5-dimethylpyridine
SciTegic05121109362D
8 8 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 C 0 0
0.0000 -1.5000 0.0000 N 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 1 1 0
M END
> <ID>
581
> <NAME>
2,5-dimethylpyridine
> <SOL>
0.4
> <SMILES>
c1c(C)ccc(C)n1
> <SOL_classification>
(C) high
$$$$
isoquinoline
SciTegic05121109362D
10 11 0 0 0 0 999 V2000
-2.6111 0.7486 0.0000 C 0 0
-2.6111 -0.7486 0.0000 C 0 0
-1.2964 -1.4973 0.0000 C 0 0
0.0000 -0.7486 0.0000 C 0 0
1.2964 -1.4973 0.0000 C 0 0
2.5929 -0.7486 0.0000 N 0 0
2.5929 0.7486 0.0000 C 0 0
1.2964 1.4973 0.0000 C 0 0
0.0000 0.7486 0.0000 C 0 0
-1.2964 1.4973 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 4 1 0
9 10 2 0
10 1 1 0
M END
> <ID>
586
> <NAME>
isoquinoline
> <SOL>
-1.45
> <SMILES>
c1ccc2cnccc2c1
> <SOL_classification>
(B) medium
$$$$
nicotinic_acid
SciTegic05121109362D
9 9 0 0 0 0 999 V2000
2.5956 -2.7031 0.0000 O 0 0
2.5973 -1.5031 0.0000 C 0 0
3.6375 -0.9049 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 N 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
4 9 1 0
9 8 2 0
M END
> <ID>
591
> <NAME>
nicotinic_acid
> <SOL>
-0.84
> <SMILES>
O=C(O)c(cccn1)c1
> <SOL_classification>
(C) high
$$$$
2,6-dimethyl-4-pyrimidinamine
SciTegic05121109362D
9 9 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 N 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 C 0 0
0.0000 1.5000 0.0000 N 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 N 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -2.7000 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 1 1 0
8 9 1 0
M END
> <ID>
596
> <NAME>
2,6-dimethyl-4-pyrimidinamine
> <SOL>
-1.28
> <SMILES>
n1c(C)nc(N)cc1C
> <SOL_classification>
(B) medium
$$$$
pyrrole
SciTegic05121109362D
6 6 0 0 0 0 999 V2000
0.7500 -1.0323 0.0000 C 0 0
1.2135 0.3943 0.0000 C 0 0
0.0000 1.2760 0.0000 C 0 0
-1.2135 0.3943 0.0000 C 0 0
-0.7500 -1.0323 0.0000 N 0 0
-1.3378 -1.8413 0.0000 H 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 1 1 0
5 6 1 0
M END
> <ID>
601
> <NAME>
pyrrole
> <SOL>
-0.17
> <SMILES>
c1cccn1(H)
> <SOL_classification>
(C) high
$$$$
2-mercaptobenzothiazole
SciTegic05121109362D
10 11 0 0 0 0 999 V2000
1.7138 -1.2033 0.0000 N 0 0
0.2917 -0.7475 0.0000 C 0 0
0.2917 0.7475 0.0000 C 0 0
1.7138 1.2033 0.0000 S 0 0
-1.0028 1.5132 0.0000 C 0 0
-2.3155 0.7475 0.0000 C 0 0
-2.3155 -0.7475 0.0000 C 0 0
-1.0028 -1.5132 0.0000 C 0 0
2.5889 0.0182 0.0000 C 0 0
3.7889 0.0269 0.0000 S 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
2 8 1 0
8 7 2 0
1 9 2 3
9 4 1 0
9 10 1 0
M END
> <ID>
606
> <NAME>
2-mercaptobenzothiazole
> <SOL>
-3.18
> <SMILES>
N(c(c(S1)ccc2)c2)=C1S
> <SOL_classification>
(A) low
$$$$
6-hydroxyquinoline
SciTegic05121109362D
11 12 0 0 0 0 999 V2000
-2.6111 0.7486 0.0000 C 0 0
-2.6111 -0.7486 0.0000 C 0 0
-3.6486 -1.3517 0.0000 O 0 0
-1.2964 -1.4973 0.0000 C 0 0
0.0000 -0.7486 0.0000 C 0 0
1.2964 -1.4973 0.0000 C 0 0
2.5929 -0.7486 0.0000 C 0 0
2.5929 0.7486 0.0000 C 0 0
1.2964 1.4973 0.0000 N 0 0
0.0000 0.7486 0.0000 C 0 0
-1.2964 1.4973 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 5 1 0
10 11 2 0
11 1 1 0
M END
> <ID>
611
> <NAME>
6-hydroxyquinoline
> <SOL>
-2.16
> <SMILES>
c1c(O)cc2cccnc2c1
> <SOL_classification>
(B) medium
$$$$
metharbital
SciTegic05121109362D
14 14 0 0 0 0 999 V2000
2.5630 1.2216 0.0000 C 0 0
2.5625 0.0216 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2628 -2.2303 0.0000 C 0 0
2.3015 -2.8311 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 O 0 0
0.0000 1.5000 0.0000 N 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 O 0 0
-1.2990 -0.7500 0.0000 N 0 0
-2.3383 -1.3500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -2.7000 0.0000 O 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
11 13 1 0
13 3 1 0
13 14 2 0
M END
> <ID>
616
> <NAME>
metharbital
> <SOL>
-2.23
> <SMILES>
CCC1(CC)C(=O)NC(=O)N(C)C1=O
> <SOL_classification>
(B) medium
$$$$
atropine
SciTegic05121109362D
21 23 0 0 0 0 999 V2000
-0.8449 -1.3431 0.0000 O 0 0
-1.4451 -0.3040 0.0000 C 0 0
-0.6945 0.9957 0.0000 O 0 0
0.8105 0.9966 0.0000 C 0 0
1.6078 2.3386 0.0000 C 0 0
3.2023 2.3386 0.0000 C 0 0
3.9597 0.9966 0.0000 N 0 0
3.1624 -0.3721 0.0000 C 0 0
2.2057 0.1595 0.0000 C 0 0
5.1597 0.9966 0.0000 C 0 0
2.2057 1.9134 0.0000 C 0 0
1.5812 -0.3721 0.0000 C 0 0
-2.9459 -0.3047 0.0000 C 0 0
-3.6965 -1.6043 0.0000 C 0 0
-5.1965 -1.6073 0.0000 C 0 0
-5.9441 -2.9077 0.0000 C 0 0
-5.1916 -4.2053 0.0000 C 0 0
-3.6916 -4.2025 0.0000 C 0 0
-2.9441 -2.9021 0.0000 C 0 0
-3.6939 0.9965 0.0000 C 0 0
-3.0926 2.0350 0.0000 O 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
6 11 1 0
11 9 1 0
4 12 1 0
12 8 1 0
2 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
14 19 1 0
19 18 2 0
13 20 1 0
20 21 1 0
M END
> <ID>
621
> <NAME>
atropine
> <SOL>
-2.12
> <SMILES>
O=C(OC(CC(N(C1C2)C)C2)C1)C(c(cccc3)c3)CO
> <SOL_classification>
(B) medium
$$$$
furosemide
SciTegic05121109362D
21 22 0 0 0 0 999 V2000
2.5984 -2.7004 0.0000 N 0 0
2.5988 -1.5004 0.0000 S 0 0
3.6384 -0.9011 0.0000 O 0 0
3.6377 -2.1009 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
0.0031 3.0008 0.0000 C 0 0
-1.0351 3.6026 0.0000 O 0 0
1.0432 3.5994 0.0000 O 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.6003 1.4977 0.0000 N 0 0
-3.8990 0.7455 0.0000 C 0 0
-5.2003 1.4932 0.0000 C 0 0
-6.5517 0.8722 0.0000 C 0 0
-7.5554 1.9869 0.0000 C 0 0
-6.8054 3.2859 0.0000 C 0 0
-5.3382 2.9741 0.0000 O 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -2.7000 0.0000 Cl 0 0
1 2 1 0
2 3 2 0
2 4 2 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 2 0
7 11 2 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 14 1 0
11 19 1 0
19 20 2 0
20 5 1 0
20 21 1 0
M END
> <ID>
626
> <NAME>
furosemide
> <SOL>
-3.66
> <SMILES>
NS(=O)(=O)c2cc(C(O)=O)c(NCc1ccco1)cc2Cl
> <SOL_classification>
(A) low
$$$$
amobarbital
SciTegic05121109362D
16 16 0 0 0 0 999 V2000
3.6026 -0.5776 0.0000 C 0 0
2.5629 0.0216 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2626 -2.2300 0.0000 C 0 0
2.5235 -3.0440 0.0000 C 0 0
2.4499 -4.5430 0.0000 C 0 0
3.4581 -5.1939 0.0000 C 0 0
1.3823 -5.0910 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 O 0 0
0.0000 1.5000 0.0000 N 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 O 0 0
-1.2990 -0.7500 0.0000 N 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -2.7000 0.0000 O 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
3 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 3 1 0
15 16 2 0
M END
> <ID>
631
> <NAME>
amobarbital
> <SOL>
-2.57
> <SMILES>
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
> <SOL_classification>
(B) medium
$$$$
perphenazine
SciTegic05121109362D
27 30 0 0 0 0 999 V2000
8.8927 8.0176 0.0000 O 0 0
7.8467 7.4296 0.0000 C 0 0
6.5551 8.1941 0.0000 C 0 0
5.2468 7.4587 0.0000 N 0 0
3.9549 8.2209 0.0000 C 0 0
2.6489 7.4832 0.0000 C 0 0
2.6346 5.9832 0.0000 N 0 0
1.3293 5.2425 0.0000 C 0 0
1.3173 3.7417 0.0000 C 0 0
0.0120 3.0009 0.0000 C 0 0
0.0000 1.5002 0.0000 N 0 0
-1.2989 0.7501 0.0000 C 0 0
-2.5978 1.5002 0.0000 C 0 0
-3.8968 0.7501 0.0000 C 0 0
-3.8968 -0.7501 0.0000 C 0 0
-2.5978 -1.5002 0.0000 C 0 0
-1.2989 -0.7501 0.0000 C 0 0
0.0000 -1.5002 0.0000 S 0 0
1.2806 -0.7501 0.0000 C 0 0
2.5978 -1.5002 0.0000 C 0 0
3.8968 -0.7501 0.0000 C 0 0
3.8968 0.7501 0.0000 C 0 0
4.9360 1.3500 0.0000 Cl 0 0
2.5978 1.5002 0.0000 C 0 0
1.2806 0.7501 0.0000 C 0 0
3.9266 5.2210 0.0000 C 0 0
5.2327 5.9587 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
17 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
22 24 1 0
24 25 2 0
25 11 1 0
25 19 1 0
7 26 1 0
26 27 1 0
27 4 1 0
M END
> <ID>
636
> <NAME>
perphenazine
> <SOL>
-4.16
> <SMILES>
OCCN4CCN(CCCN2c1ccccc1Sc3ccc(Cl)cc23)CC4
> <SOL_classification>
(A) low
$$$$
acetazoleamide
SciTegic05121109362D
13 13 0 0 0 0 999 V2000
-0.1779 -3.7398 0.0000 C 0 0
1.0157 -3.6164 0.0000 C 0 0
1.7191 -4.5887 0.0000 O 0 0
1.6281 -2.2462 0.0000 N 0 0
0.7500 -1.0323 0.0000 C 0 0
1.2135 0.3943 0.0000 N 0 0
0.0000 1.2760 0.0000 N 0 0
-1.2135 0.3943 0.0000 C 0 0
-2.6384 0.8573 0.0000 S 0 0
-2.8887 2.0309 0.0000 O 0 0
-3.5300 0.0540 0.0000 O 0 0
-3.7799 1.2275 0.0000 N 0 0
-0.7500 -1.0323 0.0000 S 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
9 11 2 0
9 12 1 0
8 13 1 0
13 5 1 0
M END
> <ID>
641
> <NAME>
acetazoleamide
> <SOL>
-2.36
> <SMILES>
CC(=O)Nc1nnc(S(=O)(=O)N)s1
> <SOL_classification>
(B) medium
$$$$
arecoline
SciTegic05121109362D
11 11 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 C 0 0
1.2990 -0.7500 0.0000 N 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.5972 -1.5031 0.0000 C 0 0
-3.6375 -0.9049 0.0000 O 0 0
-2.5951 -3.0039 0.0000 O 0 0
-3.6331 -3.6061 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 3
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
6 11 1 0
11 2 1 0
M END
> <ID>
646
> <NAME>
arecoline
> <SOL>
0.81
> <SMILES>
CN1CCC=C(C(=O)OC)C1
> <SOL_classification>
(C) high
$$$$
probarbital
SciTegic05121109362D
14 14 0 0 0 0 999 V2000
1.7710 -2.1532 0.0000 C 0 0
1.0000 -3.0728 0.0000 C 0 0
2.9528 -2.3614 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
2.5629 0.0216 0.0000 C 0 0
3.6026 -0.5776 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 O 0 0
0.0000 1.5000 0.0000 N 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 O 0 0
-1.2990 -0.7500 0.0000 N 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -2.7000 0.0000 O 0 0
1 2 1 0
1 3 1 0
1 4 1 0
4 5 1 0
5 6 1 0
4 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 4 1 0
13 14 2 0
M END
> <ID>
651
> <NAME>
probarbital
> <SOL>
-2.21
> <SMILES>
C(C)(C)C1(CC)C(=O)NC(=O)NC1(=O)
> <SOL_classification>
(B) medium
$$$$
sulfamethoxypyridazine
SciTegic05121109362D
19 20 0 0 0 0 999 V2000
2.5956 -2.7031 0.0000 C 0 0
2.5973 -1.5031 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.6003 1.4977 0.0000 N 0 0
-3.8990 0.7455 0.0000 S 0 0
-3.8969 -0.4545 0.0000 O 0 0
-2.8588 0.1471 0.0000 O 0 0
-5.2003 1.4932 0.0000 C 0 0
-6.4978 0.7405 0.0000 C 0 0
-7.7984 1.4878 0.0000 C 0 0
-7.8015 2.9878 0.0000 C 0 0
-8.8420 3.5857 0.0000 N 0 0
-6.5040 3.7405 0.0000 C 0 0
-5.2034 2.9932 0.0000 C 0 0
-1.2990 -0.7500 0.0000 N 0 0
0.0000 -1.5000 0.0000 N 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 11 1 0
6 18 1 0
18 19 2 0
19 3 1 0
M END
> <ID>
656
> <NAME>
sulfamethoxypyridazine
> <SOL>
-3.28
> <SMILES>
COc2ccc(NS(=O)(=O)c1ccc(N)cc1)nn2
> <SOL_classification>
(A) low
$$$$
disulfiram
SciTegic05121109362D
16 15 0 0 0 0 999 V2000
9.0999 0.7500 0.0000 N 0 0
7.7999 0.0000 0.0000 C 0 0
7.7999 -1.2000 0.0000 S 0 0
6.5000 0.7500 0.0000 S 0 0
5.2000 0.0000 0.0000 S 0 0
3.9000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 N 0 0
1.3000 0.7500 0.0000 C 0 0
0.2606 0.1503 0.0000 C 0 0
2.5969 -1.5008 0.0000 C 0 0
1.5568 -2.0994 0.0000 C 0 0
3.9000 1.9500 0.0000 S 0 0
10.3999 0.0000 0.0000 C 0 0
11.4393 0.5997 0.0000 C 0 0
9.1030 2.2508 0.0000 C 0 0
10.1431 2.8494 0.0000 C 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
10 11 1 0
6 12 2 0
1 13 1 0
13 14 1 0
1 15 1 0
15 16 1 0
M END
> <ID>
662
> <NAME>
disulfiram
> <SOL>
-4.86
> <SMILES>
N(C(=S)SSC(N(CC)CC)=S)(CC)CC
> <SOL_classification>
(A) low
$$$$
griseofulvin
SciTegic05121109362D
24 26 0 0 0 0 999 V2000
1.2311 -3.8686 0.0000 C 0 0
1.0360 -2.6846 0.0000 O 0 0
2.1958 -1.7324 0.0000 C 0 0
3.5858 -2.2562 0.0000 C 0 0
4.8146 -1.3295 0.0000 C 0 0
5.9339 -1.7622 0.0000 O 0 0
4.5325 0.1612 0.0000 C 0 0
3.1426 0.7051 0.0000 C 0 0
2.9647 1.8918 0.0000 C 0 0
1.9742 -0.2216 0.0000 C 0 0
1.0878 -1.4303 0.0000 O 0 0
-0.3022 -0.9669 0.0000 C 0 0
-1.6519 -1.7324 0.0000 C 0 0
-1.6597 -2.9324 0.0000 Cl 0 0
-2.9613 -0.9669 0.0000 C 0 0
-4.2709 -1.7002 0.0000 O 0 0
-5.3024 -1.0870 0.0000 C 0 0
-2.9613 0.5036 0.0000 C 0 0
-1.6519 1.2490 0.0000 C 0 0
-1.6743 2.7497 0.0000 O 0 0
-2.7221 3.3347 0.0000 C 0 0
-0.3022 0.5036 0.0000 C 0 0
1.0878 0.9468 0.0000 C 0 0
1.4500 2.0908 0.0000 O 0 0
1 2 1 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 3 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
15 18 2 0
18 19 1 0
19 20 1 0
20 21 1 0
19 22 2 0
22 12 1 0
22 23 1 0
23 10 1 0
23 24 2 0
M END
> <ID>
667
> <NAME>
griseofulvin
> <SOL>
-4.61
> <SMILES>
COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O
> <SOL_classification>
(A) low
$$$$
sulfamethiazole
SciTegic05121109362D
17 18 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
0.0000 2.7000 0.0000 N 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -3.0008 0.0000 S 0 0
1.0394 -3.6005 0.0000 O 0 0
0.0006 -4.2008 0.0000 O 0 0
-1.2993 -3.7521 0.0000 N 0 0
-1.2993 -5.2529 0.0000 C 0 0
-2.5110 -6.1152 0.0000 N 0 0
-2.0445 -7.5408 0.0000 N 0 0
-0.5445 -7.5378 0.0000 C 0 0
0.1628 -8.5071 0.0000 C 0 0
-0.0840 -6.1102 0.0000 S 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 12 1 0
M END
> <ID>
672
> <NAME>
sulfamethiazole
> <SOL>
-2.41
> <SMILES>
c1cc(N)ccc1S(=O)(=O)Nc2nnc(C)s2
> <SOL_classification>
(B) medium
$$$$
brucine
SciTegic05121109362D
29 35 0 0 0 0 999 V2000
0.3112 -3.8041 0.0000 O 0 0
0.9200 -2.7700 0.0000 C 0 0
0.2600 -1.4900 0.0000 N 0 0
-1.2800 -1.0200 0.0000 C 0 0
-1.2800 0.5600 0.0000 C 0 0
0.3100 0.8800 0.0000 C 0 0
1.0300 2.1600 0.0000 C 0 0
0.1100 3.2600 0.0000 N 0 0
-1.2000 2.7200 0.0000 C 0 0
3.1200 3.6500 0.0000 C 0 0
4.4400 1.0300 0.0000 C 0 0
3.1500 0.8500 0.0000 C 0 0
2.3900 -0.3200 0.0000 C 0 0
3.0600 -1.5200 0.0000 C 0 0
4.3800 -1.8100 0.0000 O 0 0
5.4100 -0.9900 0.0000 C 0 0
5.4200 0.2600 0.0000 C 0 0
2.4300 2.1200 0.0000 C 0 0
-1.0700 1.2400 0.0000 C 0 0
-2.7100 1.4100 0.0000 C 0 0
-4.1500 0.5600 0.0000 C 0 0
-5.4367 1.3396 0.0000 O 0 0
-5.4127 2.5393 0.0000 C 0 0
-4.1500 -1.0200 0.0000 C 0 0
-5.4451 -1.7836 0.0000 O 0 0
-5.4352 -2.9836 0.0000 C 0 0
-2.7100 -1.8500 0.0000 C 0 0
0.9400 -0.2400 0.0000 C 0 0
2.3300 -2.8200 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
11 17 2 3
17 16 1 0
7 18 1 0
18 12 1 0
6 19 1 0
19 9 1 0
5 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 1 0
25 26 1 0
4 27 1 0
27 24 2 0
3 28 1 0
28 6 1 0
28 13 1 0
2 29 1 0
29 14 1 0
M END
> <ID>
677
> <NAME>
brucine
> <SOL>
-2.09
> <SMILES>
O=C(N(c(c(C1(C(N(C2)CC(C3C4C5OC6)=C6)C3)C2)cc(OC)c7OC)c7)C14)C5
> <SOL_classification>
(B) medium
$$$$
sulfaphenazole
SciTegic05121109362D
22 24 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 N 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
-2.5988 1.5004 0.0000 S 0 0
-3.6378 0.9001 0.0000 O 0 0
-3.6383 2.0999 0.0000 O 0 0
-2.5998 3.0012 0.0000 N 0 0
-3.8995 3.7516 0.0000 C 0 0
-5.2496 3.1278 0.0000 C 0 0
-6.2556 4.2405 0.0000 C 0 0
-5.5083 5.5410 0.0000 N 0 0
-4.0404 5.2322 0.0000 N 0 0
-2.9213 6.2320 0.0000 C 0 0
-1.4690 5.8779 0.0000 C 0 0
-0.4333 6.9630 0.0000 C 0 0
-0.8551 8.4024 0.0000 C 0 0
-2.3127 8.7569 0.0000 C 0 0
-3.3484 7.6719 0.0000 C 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 2 1 0
5 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 12 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 17 1 0
M END
> <ID>
682
> <NAME>
sulfaphenazole
> <SOL>
-2.32
> <SMILES>
Nc1ccc(cc1)S(=O)(=O)Nc2ccnn2c3ccccc3
> <SOL_classification>
(B) medium
$$$$
sulfamethoxazole
SciTegic05121109362D
17 18 0 0 0 0 999 V2000
5.9986 -6.6363 0.0000 C 0 0
5.5083 -5.5410 0.0000 C 0 0
4.0404 -5.2322 0.0000 C 0 0
3.8995 -3.7516 0.0000 C 0 0
2.5997 -3.0012 0.0000 N 0 0
2.5988 -1.5004 0.0000 S 0 0
3.6378 -0.9001 0.0000 O 0 0
3.6383 -2.0999 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 N 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
5.2496 -3.1278 0.0000 N 0 0
6.2556 -4.2405 0.0000 O 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 2 0
6 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 9 1 0
4 16 2 0
16 17 1 0
17 2 1 0
M END
> <ID>
687
> <NAME>
sulfamethoxazole
> <SOL>
-2.62
> <SMILES>
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
> <SOL_classification>
(B) medium
$$$$
sulfamethomidine
SciTegic05121109362D
20 21 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
0.0000 2.7000 0.0000 N 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -3.0008 0.0000 S 0 0
1.0394 -3.6005 0.0000 O 0 0
0.0006 -4.2008 0.0000 O 0 0
-1.2993 -3.7521 0.0000 N 0 0
-1.2993 -5.2529 0.0000 C 0 0
-2.5968 -6.0056 0.0000 N 0 0
-2.5937 -7.5056 0.0000 C 0 0
-3.6317 -8.1077 0.0000 C 0 0
-1.2931 -8.2530 0.0000 N 0 0
0.0044 -7.5003 0.0000 C 0 0
1.3072 -8.2454 0.0000 O 0 0
2.3443 -7.6418 0.0000 C 0 0
0.0013 -6.0003 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
14 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
17 20 2 0
20 12 1 0
M END
> <ID>
692
> <NAME>
sulfamethomidine
> <SOL>
-2.54
> <SMILES>
c1cc(N)ccc1S(=O)(=O)Nc2nc(C)nc(OC)c2
> <SOL_classification>
(B) medium
$$$$
oxycarboxin
SciTegic05121109362D
18 19 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0031 -3.0008 0.0000 N 0 0
1.3039 -3.7494 0.0000 C 0 0
2.3421 -3.1476 0.0000 O 0 0
1.3070 -5.2502 0.0000 C 0 0
0.0080 -6.0003 0.0000 C 0 0
-1.0313 -5.4004 0.0000 C 0 0
0.0080 -7.5003 0.0000 O 0 0
1.3071 -8.2503 0.0000 C 0 0
2.6061 -7.5003 0.0000 C 0 0
2.6060 -6.0003 0.0000 S 0 0
2.5777 -4.8006 0.0000 O 0 0
3.6309 -6.6245 0.0000 O 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 2 3
11 12 1 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 10 1 0
16 17 2 0
16 18 2 0
M END
> <ID>
697
> <NAME>
oxycarboxin
> <SOL>
-2.43
> <SMILES>
c1ccccc1NC(=O)C2=C(C)OCCS2(=O)=O
> <SOL_classification>
(B) medium
$$$$
ketoprofen
SciTegic05121109362D
19 20 0 0 0 0 999 V2000
3.6375 -0.9049 0.0000 O 0 0
2.5973 -1.5031 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.5972 -1.5031 0.0000 C 0 0
-2.5951 -3.0039 0.0000 C 0 0
-3.6331 -3.6061 0.0000 O 0 0
-1.5548 -3.6021 0.0000 O 0 0
-3.6375 -0.9049 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
2.5951 -3.0039 0.0000 C 0 0
3.8915 -3.7585 0.0000 C 0 0
3.8864 -5.2585 0.0000 C 0 0
2.5847 -6.0040 0.0000 C 0 0
1.2883 -5.2495 0.0000 C 0 0
1.2935 -3.7495 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
8 12 1 0
3 13 1 0
13 7 2 0
2 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
14 19 1 0
19 18 2 0
M END
> <ID>
702
> <NAME>
ketoprofen
> <SOL>
-3.7
> <SMILES>
O=C(c(cccc1C(C(=O)O)C)c1)c(cccc2)c2
> <SOL_classification>
(A) low
$$$$
cimetidine
SciTegic05121109362D
17 17 0 0 0 0 999 V2000
9.6839 -2.6934 0.0000 C 0 0
8.4905 -2.8193 0.0000 N 0 0
7.8797 -4.1902 0.0000 C 0 0
6.3873 -4.3492 0.0000 N 0 0
5.5026 -3.1368 0.0000 C 0 0
4.0102 -3.2959 0.0000 C 0 0
3.1255 -2.0835 0.0000 S 0 0
1.6332 -2.2426 0.0000 C 0 0
0.7500 -1.0323 0.0000 C 0 0
1.2135 0.3943 0.0000 N 0 0
0.0000 1.2760 0.0000 C 0 0
-1.2135 0.3943 0.0000 N 0 0
-0.7500 -1.0323 0.0000 C 0 0
-1.4553 -2.0031 0.0000 C 0 0
8.7644 -5.4025 0.0000 N 0 0
10.2567 -5.2435 0.0000 C 0 0
11.4500 -5.1163 0.0000 N 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 9 2 0
13 14 1 0
3 15 2 3
15 16 1 0
16 17 3 0
M END
> <ID>
707
> <NAME>
cimetidine
> <SOL>
-1.35
> <SMILES>
CNC(NCCSCc1ncnc1C)=NC#N
> <SOL_classification>
(B) medium
$$$$
caffeine
SciTegic05121109362D
14 15 0 0 0 0 999 V2000
-3.3560 1.3452 0.0000 C 0 0
-2.3155 0.7475 0.0000 N 0 0
-2.3155 -0.7475 0.0000 C 0 0
-3.3560 -1.3452 0.0000 O 0 0
-1.0028 -1.5132 0.0000 N 0 0
-0.9991 -2.7132 0.0000 C 0 0
0.2917 -0.7475 0.0000 C 0 0
1.7138 -1.2033 0.0000 N 0 0
2.5889 0.0182 0.0000 C 0 0
1.7138 1.2033 0.0000 N 0 0
2.0825 2.3453 0.0000 C 0 0
0.2917 0.7475 0.0000 C 0 0
-1.0028 1.5132 0.0000 C 0 0
-0.9991 2.7132 0.0000 O 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 1 0
12 7 2 0
12 13 1 0
13 2 1 0
13 14 2 0
M END
> <ID>
712
> <NAME>
caffeine
> <SOL>
-0.97
> <SMILES>
CN1C(=O)N(C)c2ncn(C)c2C1(=O)
> <SOL_classification>
(C) high
$$$$
cycloheximide
SciTegic05121109362D
20 21 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
0.0000 2.7000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 O 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
-2.5972 -1.5031 0.0000 C 0 0
-3.6375 -0.9049 0.0000 O 0 0
-2.5951 -3.0039 0.0000 C 0 0
-3.8933 -3.7570 0.0000 C 0 0
-3.8934 -5.2570 0.0000 C 0 0
-5.1924 -6.0071 0.0000 C 0 0
-5.1923 -7.2071 0.0000 O 0 0
-6.4914 -5.2571 0.0000 N 0 0
-6.4915 -3.7571 0.0000 C 0 0
-7.5307 -3.1571 0.0000 O 0 0
-5.1925 -3.0071 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 2 1 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 13 1 0
M END
> <ID>
717
> <NAME>
cycloheximide
> <SOL>
-1.13
> <SMILES>
CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2
> <SOL_classification>
(B) medium
$$$$
piperazine
SciTegic05121109362D
6 6 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 N 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 N 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
1 6 1 0
6 5 1 0
M END
> <ID>
722
> <NAME>
piperazine
> <SOL>
1.07
> <SMILES>
N(CCNC1)C1
> <SOL_classification>
(C) high
$$$$
hydantoin
SciTegic05121109362D
7 7 0 0 0 0 999 V2000
1.4553 -2.0031 0.0000 O 0 0
0.7500 -1.0323 0.0000 C 0 0
1.2135 0.3943 0.0000 N 0 0
0.0000 1.2760 0.0000 C 0 0
-1.2135 0.3943 0.0000 C 0 0
-2.3548 0.7651 0.0000 O 0 0
-0.7500 -1.0323 0.0000 N 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
2 7 1 0
7 5 1 0
M END
> <ID>
727
> <NAME>
hydantoin
> <SOL>
-0.4
> <SMILES>
O=C(NCC1=O)N1
> <SOL_classification>
(C) high
$$$$
N-methylpyrrolidone
SciTegic05121109362D
7 7 0 0 0 0 999 V2000
1.4553 -2.0031 0.0000 O 0 0
0.7500 -1.0323 0.0000 C 0 0
1.2135 0.3943 0.0000 C 0 0
0.0000 1.2760 0.0000 C 0 0
-1.2135 0.3943 0.0000 C 0 0
-0.7500 -1.0323 0.0000 N 0 0
-1.4553 -2.0031 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 2 1 0
6 7 1 0
M END
> <ID>
732
> <NAME>
N-methylpyrrolidone
> <SOL>
1
> <SMILES>
O=C1CCCN1C
> <SOL_classification>
(C) high
$$$$
2-aminophenol
SciTegic05121109362D
8 8 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 N 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -2.7000 0.0000 O 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 1 1 0
7 8 1 0
M END
> <ID>
737
> <NAME>
2-aminophenol
> <SOL>
-0.72
> <SMILES>
c1cccc(N)c1O
> <SOL_classification>
(C) high
$$$$
O-ethyl_carbamate
SciTegic05121109362D
6 5 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 O 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 O 0 0
3.9000 0.7500 0.0000 C 0 0
4.9394 0.1503 0.0000 C 0 0
1.3000 1.9500 0.0000 N 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
M END
> <ID>
742
> <NAME>
O-ethyl_carbamate
> <SOL>
0.85
> <SMILES>
O=C(OCC)N
> <SOL_classification>
(C) high
$$$$
carbaryl
SciTegic05121109362D
15 16 0 0 0 0 999 V2000
3.6385 -3.1449 0.0000 O 0 0
2.6003 -3.7467 0.0000 C 0 0
1.2995 -2.9981 0.0000 O 0 0
1.2964 -1.4973 0.0000 C 0 0
0.0000 -0.7486 0.0000 C 0 0
0.0000 0.7486 0.0000 C 0 0
-1.2964 1.4973 0.0000 C 0 0
-2.6111 0.7486 0.0000 C 0 0
-2.6111 -0.7486 0.0000 C 0 0
1.2964 1.4973 0.0000 C 0 0
2.5929 0.7486 0.0000 C 0 0
-1.2964 -1.4973 0.0000 C 0 0
2.5929 -0.7486 0.0000 C 0 0
2.6034 -5.2475 0.0000 N 0 0
3.6435 -5.8460 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
6 10 2 0
10 11 1 0
5 12 1 0
12 9 2 0
4 13 1 0
13 11 2 0
2 14 1 0
14 15 1 0
M END
> <ID>
747
> <NAME>
carbaryl
> <SOL>
-3.28
> <SMILES>
O=C(Oc(c(c(ccc1)cc2)c1)c2)NC
> <SOL_classification>
(A) low
$$$$
N-methylurea
SciTegic05121109362D
5 4 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 O 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 N 0 0
3.6394 0.5997 0.0000 C 0 0
1.3000 1.9500 0.0000 N 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
M END
> <ID>
752
> <NAME>
N-methylurea
> <SOL>
1.13
> <SMILES>
O=C(NC)N
> <SOL_classification>
(C) high
$$$$
acrylamide
SciTegic05121109362D
5 4 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 O 0 0
1.3000 0.7500 0.0000 C 0 0
1.3000 1.9500 0.0000 N 0 0
2.6000 0.0000 0.0000 C 0 0
3.6394 0.5997 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
M END
> <ID>
757
> <NAME>
acrylamide
> <SOL>
0.96
> <SMILES>
O=C(N)C=C
> <SOL_classification>
(C) high
$$$$
4-hydroxyacetanilide
SciTegic05121109362D
11 11 0 0 0 0 999 V2000
3.6331 -3.6060 0.0000 O 0 0
2.5951 -3.0039 0.0000 C 0 0
2.5973 -1.5031 0.0000 N 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 O 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1.5548 -3.6021 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
4 10 1 0
10 9 2 0
2 11 1 0
M END
> <ID>
762
> <NAME>
4-hydroxyacetanilide
> <SOL>
-1.03
> <SMILES>
O=C(Nc(ccc(O)c1)c1)C
> <SOL_classification>
(B) medium
$$$$
2-nitropropane
SciTegic05121109362D
6 5 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
1.3000 1.9500 0.0000 C 0 0
2.6000 0.0000 0.0000 N 0 0
3.6394 0.5997 0.0000 O 0 0
2.6000 -1.2000 0.0000 O 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 2 0
4 6 2 0
M END
> <ID>
767
> <NAME>
2-nitropropane
> <SOL>
-0.62
> <SMILES>
CC(C)N(=O)=O
> <SOL_classification>
(C) high
$$$$
1-nitronaphthalene
SciTegic05121109362D
13 14 0 0 0 0 999 V2000
2.3396 -3.5967 0.0000 O 0 0
1.2995 -2.9981 0.0000 N 0 0
0.2613 -3.5999 0.0000 O 0 0
1.2964 -1.4973 0.0000 C 0 0
0.0000 -0.7486 0.0000 C 0 0
0.0000 0.7486 0.0000 C 0 0
-1.2964 1.4973 0.0000 C 0 0
-2.6111 0.7486 0.0000 C 0 0
-2.6111 -0.7486 0.0000 C 0 0
1.2964 1.4973 0.0000 C 0 0
2.5929 0.7486 0.0000 C 0 0
-1.2964 -1.4973 0.0000 C 0 0
2.5929 -0.7486 0.0000 C 0 0
1 2 2 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
6 10 2 0
10 11 1 0
5 12 1 0
12 9 2 0
4 13 1 0
13 11 2 0
M END
> <ID>
772
> <NAME>
1-nitronaphthalene
> <SOL>
-3.54
> <SMILES>
O=N(=O)c(c(c(ccc1)cc2)c1)c2
> <SOL_classification>
(A) low
$$$$
4-nitrobenzoic_acid
SciTegic05121109362D
12 12 0 0 0 0 999 V2000
2.5956 -2.7031 0.0000 O 0 0
2.5973 -1.5031 0.0000 C 0 0
3.6375 -0.9049 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.6003 1.4977 0.0000 N 0 0
-3.6387 0.8962 0.0000 O 0 0
-2.6024 2.6977 0.0000 O 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
8 10 2 0
7 11 1 0
4 12 1 0
12 11 2 0
M END
> <ID>
777
> <NAME>
4-nitrobenzoic_acid
> <SOL>
-2.8
> <SMILES>
O=C(O)c(ccc(N(=O)=O)c1)c1
> <SOL_classification>
(B) medium
$$$$
2-nitroaniline
SciTegic05121109362D
10 10 0 0 0 0 999 V2000
2.5956 -2.7031 0.0000 O 0 0
2.5973 -1.5031 0.0000 N 0 0
3.6375 -0.9049 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 N 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
8 9 1 0
4 10 1 0
10 9 2 0
M END
> <ID>
782
> <NAME>
2-nitroaniline
> <SOL>
-1.96
> <SMILES>
O=N(=O)c(c(N)ccc1)c1
> <SOL_classification>
(B) medium
$$$$
3-chloroaniline
SciTegic05121109362D
8 8 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 Cl 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 N 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
2 8 1 0
8 6 2 0
M END
> <ID>
787
> <NAME>
3-chloroaniline
> <SOL>
-1.37
> <SMILES>
Clc(cccc1N)c1
> <SOL_classification>
(B) medium
$$$$
chlorothalonil
SciTegic05121109362D
14 14 0 0 0 0 999 V2000
3.6380 -2.1004 0.0000 N 0 0
2.5988 -1.5004 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.5988 -1.5004 0.0000 C 0 0
-3.6380 -2.1004 0.0000 N 0 0
-2.3383 1.3500 0.0000 Cl 0 0
0.0000 2.7000 0.0000 Cl 0 0
2.3383 1.3500 0.0000 Cl 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -2.7000 0.0000 Cl 0 0
1 2 3 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 3 0
6 10 1 0
5 11 1 0
4 12 1 0
3 13 1 0
13 7 2 0
13 14 1 0
M END
> <ID>
792
> <NAME>
chlorothalonil
> <SOL>
-5.64
> <SMILES>
N#Cc(c(c(c(c1C#N)Cl)Cl)Cl)c1Cl
> <SOL_classification>
(A) low
$$$$
fluridone
SciTegic05121109362D
24 26 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 C 0 0
1.2990 -0.7500 0.0000 N 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
0.0000 3.0008 0.0000 C 0 0
1.2978 3.7529 0.0000 C 0 0
1.2954 5.2529 0.0000 C 0 0
-0.0048 6.0009 0.0000 C 0 0
-1.3026 5.2488 0.0000 C 0 0
-1.3002 3.7488 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 O 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.5987 -1.5004 0.0000 C 0 0
-3.8991 -0.7525 0.0000 C 0 0
-5.1969 -1.5046 0.0000 C 0 0
-6.4978 -0.7562 0.0000 C 0 0
-6.5005 0.4438 0.0000 F 0 0
-7.5359 -1.3582 0.0000 F 0 0
-7.5383 -0.1584 0.0000 F 0 0
-5.1945 -3.0046 0.0000 C 0 0
-3.8943 -3.7525 0.0000 C 0 0
-2.5964 -3.0004 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
4 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 1 0
17 20 1 0
16 21 2 0
21 22 1 0
22 23 2 0
23 14 1 0
13 24 2 3
24 2 1 0
M END
> <ID>
797
> <NAME>
fluridone
> <SOL>
-4.44
> <SMILES>
CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1
> <SOL_classification>
(A) low
$$$$
propanil
SciTegic05121109362D
13 13 0 0 0 0 999 V2000
3.8916 -4.9570 0.0000 C 0 0
3.8933 -3.7570 0.0000 C 0 0
2.5951 -3.0039 0.0000 C 0 0
1.5548 -3.6021 0.0000 O 0 0
2.5973 -1.5031 0.0000 N 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 Cl 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 Cl 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 1 0
11 13 2 0
13 6 1 0
M END
> <ID>
802
> <NAME>
propanil
> <SOL>
-3
> <SMILES>
CCC(=O)Nc1ccc(Cl)c(Cl)c1
> <SOL_classification>
(A) low
$$$$
alachlor
SciTegic05121109362D
18 18 0 0 0 0 999 V2000
3.6387 -0.8963 0.0000 C 0 0
2.6003 -1.4977 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.6003 -1.4978 0.0000 C 0 0
-3.6387 -0.8963 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0031 -3.0008 0.0000 N 0 0
-1.2938 -3.7562 0.0000 C 0 0
-1.2891 -5.2570 0.0000 O 0 0
-2.3260 -5.8609 0.0000 C 0 0
1.3039 -3.7494 0.0000 C 0 0
2.3421 -3.1476 0.0000 O 0 0
1.3070 -5.2502 0.0000 C 0 0
2.3471 -5.8487 0.0000 Cl 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
7 10 2 0
10 3 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
11 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
M END
> <ID>
807
> <NAME>
alachlor
> <SOL>
-3.26
> <SMILES>
CCc1cccc(CC)c1N(COC)C(=O)CCl
> <SOL_classification>
(A) low
$$$$
ethanethiol
SciTegic05121109362D
3 2 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
2.3394 0.1503 0.0000 S 0 0
1 2 1 0
2 3 1 0
M END
> <ID>
812
> <NAME>
ethanethiol
> <SOL>
-0.6
> <SMILES>
CCS
> <SOL_classification>
(C) high
$$$$
thiourea
SciTegic05121109362D
4 3 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 N 0 0
1.3000 0.7500 0.0000 C 0 0
2.3394 0.1503 0.0000 S 0 0
1.3000 1.9500 0.0000 N 0 0
1 2 1 0
2 3 2 0
2 4 1 0
M END
> <ID>
817
> <NAME>
thiourea
> <SOL>
0.32
> <SMILES>
NC(=S)N
> <SOL_classification>
(C) high
$$$$
asulam
SciTegic05121109362D
15 15 0 0 0 0 999 V2000
4.9397 -5.8525 0.0000 C 0 0
3.9005 -5.2525 0.0000 O 0 0
3.8995 -3.7516 0.0000 C 0 0
4.9385 -3.1513 0.0000 O 0 0
2.5997 -3.0012 0.0000 N 0 0
2.5988 -1.5004 0.0000 S 0 0
3.6383 -2.0999 0.0000 O 0 0
3.6378 -0.9001 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 N 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 2 0
6 8 2 0
6 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 9 1 0
M END
> <ID>
822
> <NAME>
asulam
> <SOL>
-1.66
> <SMILES>
COC(=O)NS(=O)(=O)c1ccc(N)cc1
> <SOL_classification>
(B) medium
$$$$
trichlorfon
SciTegic05121109362D
12 11 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 O 0 0
2.6000 0.0000 0.0000 P 0 0
2.6000 -1.2000 0.0000 O 0 0
1.2761 -0.7669 0.0000 O 0 0
1.2770 -1.9669 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
3.9000 1.9500 0.0000 O 0 0
5.2000 0.0000 0.0000 C 0 0
6.2394 0.5997 0.0000 Cl 0 0
6.2391 -0.6002 0.0000 Cl 0 0
5.2000 -1.2000 0.0000 Cl 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
3 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
9 11 1 0
9 12 1 0
M END
> <ID>
827
> <NAME>
trichlorfon
> <SOL>
-0.22
> <SMILES>
COP(=O)(OC)C(O)C(Cl)(Cl)Cl
> <SOL_classification>
(C) high
$$$$
fenthion
SciTegic05121109362D
16 16 0 0 0 0 999 V2000
3.8916 -4.9570 0.0000 C 0 0
3.8933 -3.7570 0.0000 O 0 0
2.5951 -3.0039 0.0000 P 0 0
1.5548 -3.6021 0.0000 S 0 0
2.5903 -4.5339 0.0000 O 0 0
1.5495 -5.1312 0.0000 C 0 0
2.5973 -1.5031 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.5973 1.5031 0.0000 S 0 0
-2.5956 2.7031 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
3 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
11 14 1 0
14 15 1 0
14 16 2 0
16 8 1 0
M END
> <ID>
832
> <NAME>
fenthion
> <SOL>
-4.57
> <SMILES>
COP(=S)(OC)Oc1ccc(SC)c(C)c1
> <SOL_classification>
(A) low
$$$$
fenitrothion
SciTegic05121109362D
17 17 0 0 0 0 999 V2000
3.8916 -4.9570 0.0000 C 0 0
3.8933 -3.7570 0.0000 O 0 0
2.5951 -3.0039 0.0000 P 0 0
1.5548 -3.6021 0.0000 S 0 0
2.5903 -4.5339 0.0000 O 0 0
1.5495 -5.1312 0.0000 C 0 0
2.5973 -1.5031 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.5973 1.5031 0.0000 N 0 0
-2.5956 2.7031 0.0000 O 0 0
-3.6375 0.9049 0.0000 O 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
3 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
12 14 2 0
11 15 1 0
15 16 1 0
15 17 2 0
17 8 1 0
M END
> <ID>
837
> <NAME>
fenitrothion
> <SOL>
-4.04
> <SMILES>
COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1
> <SOL_classification>
(A) low
$$$$
iodofenphos
SciTegic05121109362D
16 16 0 0 0 0 999 V2000
6.2387 -0.8917 0.0000 C 0 0
5.2003 -1.4932 0.0000 O 0 0
3.8990 -0.7455 0.0000 P 0 0
3.8969 0.4545 0.0000 S 0 0
5.2216 0.0237 0.0000 O 0 0
5.2185 1.2237 0.0000 C 0 0
2.6003 -1.4977 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
0.0000 2.7000 0.0000 Cl 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 I 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -2.7000 0.0000 Cl 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
3 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 8 1 0
15 16 1 0
M END
> <ID>
842
> <NAME>
iodofenphos
> <SOL>
-6.62
> <SMILES>
COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl
> <SOL_classification>
(A) low
$$$$
hyocholic_acid
SciTegic05121109362D
29 32 0 0 0 0 999 V2000
-4.1792 -0.4015 0.0000 C 0 0
-4.1792 -1.8432 0.0000 C 0 0
-5.2209 -2.4390 0.0000 O 0 0
-2.9382 -2.5732 0.0000 C 0 0
-1.6790 -1.8250 0.0000 C 0 0
-0.4197 -2.5550 0.0000 C 0 0
-0.4094 -3.7549 0.0000 O 0 0
0.8212 -1.8067 0.0000 C 0 0
1.8698 -2.3902 0.0000 O 0 0
0.8030 -0.3650 0.0000 C 0 0
2.0440 0.3467 0.0000 C 0 0
4.5625 0.3285 0.0000 C 0 0
4.5625 1.8067 0.0000 C 0 0
3.3032 2.5367 0.0000 C 0 0
3.3007 4.0378 0.0000 C 0 0
2.2604 4.6358 0.0000 C 0 0
4.5988 4.7911 0.0000 C 0 0
4.5964 6.2919 0.0000 C 0 0
5.8945 7.0453 0.0000 C 0 0
5.8925 8.2453 0.0000 O 0 0
6.9348 6.4473 0.0000 O 0 0
2.0440 1.7885 0.0000 C 0 0
2.0413 2.9885 0.0000 C 0 0
0.8030 2.5185 0.0000 C 0 0
-0.4562 1.7885 0.0000 C 0 0
-0.4380 0.3285 0.0000 C 0 0
-1.6790 -0.3832 0.0000 C 0 0
-1.6930 0.8167 0.0000 C 0 0
-2.9565 0.3102 0.0000 C 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
14 22 1 0
22 11 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
26 10 1 0
26 27 1 0
27 5 1 0
27 28 1 0
27 29 1 0
29 1 1 0
M END
> <ID>
848
> <NAME>
hyocholic_acid
> <SOL>
-4.35
> <SMILES>
C1C(O)CC2C(O)C(O)C3C4CCC(C(C)CCC(=O)O)C4(C)CCC3C2(C)C1
> <SOL_classification>
(A) low
$$$$
2-methylpiperazine
SciTegic05121109362D
7 7 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 N 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 N 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
1 7 1 0
7 5 1 0
M END
> <ID>
853
> <NAME>
2-methylpiperazine
> <SOL>
0.74
> <SMILES>
N(CCNC1C)C1
> <SOL_classification>
(C) high
$$$$
4-chloroacetanilide
SciTegic05121109362D
11 11 0 0 0 0 999 V2000
3.6331 -3.6060 0.0000 O 0 0
2.5951 -3.0039 0.0000 C 0 0
2.5973 -1.5031 0.0000 N 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 Cl 0 0
0.0000 -1.5000 0.0000 C 0 0
1.5548 -3.6021 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
4 10 1 0
10 8 2 0
2 11 1 0
M END
> <ID>
858
> <NAME>
4-chloroacetanilide
> <SOL>
-2.84
> <SMILES>
O=C(Nc(ccc(c1)Cl)c1)C
> <SOL_classification>
(B) medium
$$$$
4-nitroacetanilide
SciTegic05121109362D
13 13 0 0 0 0 999 V2000
3.6331 -3.6060 0.0000 O 0 0
2.5951 -3.0039 0.0000 C 0 0
2.5973 -1.5031 0.0000 N 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.6003 1.4977 0.0000 N 0 0
-3.6387 0.8962 0.0000 O 0 0
-2.6024 2.6977 0.0000 O 0 0
0.0000 -1.5000 0.0000 C 0 0
1.5548 -3.6021 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
9 11 2 0
4 12 1 0
12 8 2 0
2 13 1 0
M END
> <ID>
863
> <NAME>
4-nitroacetanilide
> <SOL>
-2.69
> <SMILES>
O=C(Nc(ccc(c1)N(=O)=O)c1)C
> <SOL_classification>
(B) medium
$$$$
hydrastine
SciTegic05121109362D
28 32 0 0 0 0 999 V2000
-2.0770 -6.8902 0.0000 C 0 0
-0.9034 -7.1402 0.0000 O 0 0
0.1019 -6.0258 0.0000 C 0 0
-0.3712 -4.6076 0.0000 C 0 0
0.6318 -3.4658 0.0000 C 0 0
2.1020 -3.7826 0.0000 C 0 0
3.3074 -2.9221 0.0000 C 0 0
4.5235 -3.7821 0.0000 O 0 0
4.0684 -5.1832 0.0000 C 0 0
4.7795 -6.1498 0.0000 O 0 0
2.5751 -5.2008 0.0000 C 0 0
1.5895 -6.3368 0.0000 C 0 0
2.0697 -7.7584 0.0000 O 0 0
1.2777 -8.6600 0.0000 C 0 0
3.3044 -1.4214 0.0000 C 0 0
4.6043 -0.6682 0.0000 N 0 0
5.6440 -1.2674 0.0000 C 0 0
4.6043 0.8382 0.0000 C 0 0
3.3044 1.5915 0.0000 C 0 0
1.9924 0.8382 0.0000 C 0 0
0.7168 1.5915 0.0000 C 0 0
-0.5831 0.8382 0.0000 C 0 0
-2.0045 1.2999 0.0000 O 0 0
-2.8792 0.0850 0.0000 C 0 0
-2.0045 -1.1298 0.0000 O 0 0
-0.5831 -0.6682 0.0000 C 0 0
0.7168 -1.4214 0.0000 C 0 0
1.9924 -0.6682 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 6 1 0
11 12 2 0
12 3 1 0
12 13 1 0
13 14 1 0
7 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 22 2 0
26 27 1 0
27 28 2 0
28 15 1 0
28 20 1 0
M END
> <ID>
868
> <NAME>
hydrastine
> <SOL>
-4.11
> <SMILES>
COc2ccc1C(OC(=O)c1c2OC)C4N(C)CCc5cc3OCOc3cc45
> <SOL_classification>
(A) low
$$$$
nitrazepam
SciTegic05121109362D
21 23 0 0 0 0 999 V2000
2.9416 -2.3838 0.0000 O 0 0
2.2325 -1.4158 0.0000 C 0 0
2.9404 0.0000 0.0000 C 0 0
2.2507 1.3976 0.0000 N 0 0
0.7805 1.6880 0.0000 C 0 0
0.2833 3.1040 0.0000 C 0 0
-1.1882 3.3930 0.0000 C 0 0
-1.6738 4.8122 0.0000 C 0 0
-0.6875 5.9424 0.0000 C 0 0
0.7844 5.6533 0.0000 C 0 0
1.2700 4.2341 0.0000 C 0 0
0.0000 0.7623 0.0000 C 0 0
-1.4884 1.5247 0.0000 C 0 0
-2.8315 0.7623 0.0000 C 0 0
-2.8315 -0.7623 0.0000 C 0 0
-1.4884 -1.5247 0.0000 C 0 0
0.0000 -0.7623 0.0000 C 0 0
0.7442 -1.6517 0.0000 N 0 0
-4.1323 1.5102 0.0000 N 0 0
-5.1707 0.9088 0.0000 O 0 0
-4.1342 2.7102 0.0000 O 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 3
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 6 1 0
5 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
17 18 1 0
18 2 1 0
14 19 1 0
19 20 2 0
19 21 2 0
M END
> <ID>
873
> <NAME>
nitrazepam
> <SOL>
-3.8
> <SMILES>
O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O
> <SOL_classification>
(A) low
$$$$
dichlorphen
SciTegic05121109362D
17 18 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 Cl 0 0
2.5972 1.5031 0.0000 C 0 0
2.5951 3.0039 0.0000 C 0 0
3.8915 3.7585 0.0000 C 0 0
4.9328 3.1622 0.0000 O 0 0
3.8863 5.2585 0.0000 C 0 0
2.5847 6.0040 0.0000 C 0 0
1.2883 5.2495 0.0000 C 0 0
0.2470 5.8459 0.0000 Cl 0 0
1.2934 3.7495 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
3 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
9 16 1 0
16 14 2 0
2 17 1 0
17 6 2 0
M END
> <ID>
878
> <NAME>
dichlorphen
> <SOL>
-3.95
> <SMILES>
Oc(c(cc(c1)Cl)Cc(c(O)ccc2Cl)c2)c1
> <SOL_classification>
(A) low
$$$$
picloram
SciTegic05121109362D
13 13 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 N 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 Cl 0 0
0.0000 1.5000 0.0000 C 0 0
0.0000 2.7000 0.0000 Cl 0 0
-1.2990 0.7500 0.0000 N 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.6003 -1.4978 0.0000 C 0 0
-2.6024 -2.6978 0.0000 O 0 0
-3.6387 -0.8963 0.0000 O 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -2.7000 0.0000 Cl 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
8 12 2 0
12 2 1 0
12 13 1 0
M END
> <ID>
883
> <NAME>
picloram
> <SOL>
-2.75
> <SMILES>
Nc1c(Cl)c(Cl)nc(C(O)=O)c1Cl
> <SOL_classification>
(B) medium
$$$$
L-tyrosine
SciTegic05121109362D
13 13 0 0 0 0 999 V2000
3.8916 -4.9570 0.0000 O 0 0
3.8933 -3.7570 0.0000 C 0 0
4.9336 -3.1588 0.0000 O 0 0
2.5951 -3.0039 0.0000 C 0 0
1.5548 -3.6021 0.0000 N 0 0
2.5973 -1.5031 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 O 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
7 13 1 0
13 12 2 0
M END
> <ID>
888
> <NAME>
L-tyrosine
> <SOL>
-2.57
> <SMILES>
O=C(O)C(N)Cc(ccc(O)c1)c1
> <SOL_classification>
(B) medium
$$$$
diallate
SciTegic05121109362D
15 14 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
1.3000 1.9500 0.0000 C 0 0
2.6000 0.0000 0.0000 N 0 0
2.6031 -1.5008 0.0000 C 0 0
3.6432 -2.0994 0.0000 C 0 0
1.5649 -2.1026 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
3.9000 1.9500 0.0000 O 0 0
5.2000 0.0000 0.0000 S 0 0
6.5000 0.7500 0.0000 C 0 0
7.7999 0.0000 0.0000 C 0 0
7.7999 -1.2000 0.0000 Cl 0 0
9.0999 0.7500 0.0000 C 0 0
10.1394 0.1503 0.0000 Cl 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
4 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 2 3
14 15 1 0
M END
> <ID>
893
> <NAME>
diallate
> <SOL>
-4.08
> <SMILES>
CC(C)N(C(C)C)C(=O)SCC(Cl)=CCl
> <SOL_classification>
(A) low
$$$$
butyl-p-hydroxybenzoate
SciTegic05121109362D
14 14 0 0 0 0 999 V2000
3.6375 -0.9049 0.0000 O 0 0
2.5973 -1.5031 0.0000 C 0 0
2.5951 -3.0039 0.0000 O 0 0
3.8933 -3.7570 0.0000 C 0 0
3.8912 -5.2578 0.0000 C 0 0
5.1894 -6.0109 0.0000 C 0 0
5.1877 -7.2109 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 O 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
2 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
8 14 1 0
14 13 2 0
M END
> <ID>
898
> <NAME>
butyl-p-hydroxybenzoate
> <SOL>
-2.72
> <SMILES>
O=C(OCCCC)c(ccc(O)c1)c1
> <SOL_classification>
(B) medium
$$$$
propyl_gallate
SciTegic05121109362D
15 15 0 0 0 0 999 V2000
3.6375 -0.9049 0.0000 O 0 0
2.5973 -1.5031 0.0000 C 0 0
2.5951 -3.0039 0.0000 O 0 0
3.8933 -3.7570 0.0000 C 0 0
3.8912 -5.2578 0.0000 C 0 0
4.9292 -5.8600 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
0.0000 2.7000 0.0000 O 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 O 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 O 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
2 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
9 11 2 0
11 12 1 0
11 13 1 0
13 14 1 0
7 15 1 0
15 13 2 0
M END
> <ID>
903
> <NAME>
propyl_gallate
> <SOL>
-1.78
> <SMILES>
O=C(OCCC)c(cc(O)c(O)c1O)c1
> <SOL_classification>
(B) medium
$$$$
pentyl-4-aminobenzoate
SciTegic05121109362D
15 15 0 0 0 0 999 V2000
6.2253 -8.1139 0.0000 C 0 0
5.1873 -7.5117 0.0000 C 0 0
5.1894 -6.0109 0.0000 C 0 0
3.8912 -5.2578 0.0000 C 0 0
3.8933 -3.7570 0.0000 C 0 0
2.5951 -3.0039 0.0000 O 0 0
2.5973 -1.5031 0.0000 C 0 0
3.6375 -0.9049 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 N 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
15 9 1 0
M END
> <ID>
908
> <NAME>
pentyl-4-aminobenzoate
> <SOL>
-3.26
> <SMILES>
CCCCCOC(=O)c1ccc(N)cc1
> <SOL_classification>
(A) low
$$$$
p-terphenyl
SciTegic05121109362D
18 20 0 0 0 0 999 V2000
2.5987 -1.5004 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
3.8991 -0.7525 0.0000 C 0 0
5.1969 -1.5045 0.0000 C 0 0
5.1945 -3.0045 0.0000 C 0 0
6.4930 -3.7570 0.0000 C 0 0
7.7945 -3.0112 0.0000 C 0 0
9.0912 -3.7653 0.0000 C 0 0
9.0864 -5.2653 0.0000 C 0 0
7.7850 -6.0111 0.0000 C 0 0
6.4884 -5.2570 0.0000 C 0 0
3.8943 -3.7525 0.0000 C 0 0
2.5965 -3.0004 0.0000 C 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
2 7 1 0
7 6 2 0
1 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
11 16 1 0
16 15 2 0
10 17 1 0
1 18 1 0
18 17 2 0
M END
> <ID>
913
> <NAME>
p-terphenyl
> <SOL>
-7.11
> <SMILES>
c(c(cccc1)c1)(ccc(c(cccc2)c2)c3)c3
> <SOL_classification>
(A) low
$$$$
2-chloroacetanilide
SciTegic05121109362D
11 11 0 0 0 0 999 V2000
3.6331 -3.6060 0.0000 O 0 0
2.5951 -3.0039 0.0000 C 0 0
2.5973 -1.5031 0.0000 N 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 Cl 0 0
0.0000 -1.5000 0.0000 C 0 0
1.5548 -3.6021 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
5 9 1 0
4 10 1 0
10 8 2 0
2 11 1 0
M END
> <ID>
918
> <NAME>
2-chloroacetanilide
> <SOL>
-1.4
> <SMILES>
O=C(Nc(c(ccc1)Cl)c1)C
> <SOL_classification>
(B) medium
$$$$
coniine
SciTegic05121109362D
8 8 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 N 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
2.5972 1.5031 0.0000 C 0 0
2.5955 2.7031 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 1 0
1 8 1 0
8 5 1 0
M END
> <ID>
923
> <NAME>
coniine
> <SOL>
-1.5
> <SMILES>
N(C(CCC1)CC)C1
> <SOL_classification>
(B) medium
$$$$
estragole
SciTegic05121109362D
11 11 0 0 0 0 999 V2000
2.5973 -1.5031 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.6003 1.4977 0.0000 C 0 0
-3.8990 0.7455 0.0000 C 0 0
-4.9395 1.3433 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
2.5956 -2.7031 0.0000 C 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 2 0
2 10 1 0
10 6 2 0
1 11 1 0
M END
> <ID>
928
> <NAME>
estragole
> <SOL>
-2.92
> <SMILES>
O(c(ccc(c1)CC=C)c1)C
> <SOL_classification>
(B) medium
$$$$
tetrachloroguaiacol
SciTegic05121109362D
13 13 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 Cl 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 Cl 0 0
0.0000 1.5000 0.0000 C 0 0
0.0000 2.7000 0.0000 Cl 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 Cl 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 O 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0031 -3.0008 0.0000 O 0 0
1.0432 -3.5993 0.0000 C 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
7 9 1 0
9 10 1 0
9 11 2 0
11 2 1 0
11 12 1 0
12 13 1 0
M END
> <ID>
933
> <NAME>
tetrachloroguaiacol
> <SOL>
-4.02
> <SMILES>
Clc1c(Cl)c(Cl)c(Cl)c(O)c1OC
> <SOL_classification>
(A) low
$$$$
Rhodanine
SciTegic05121109362D
7 7 0 0 0 0 999 V2000
1.4553 -2.0031 0.0000 O 0 0
0.7500 -1.0323 0.0000 C 0 0
1.2135 0.3943 0.0000 N 0 0
0.0000 1.2760 0.0000 C 0 0
0.0000 2.4760 0.0000 S 0 0
-1.2135 0.3943 0.0000 S 0 0
-0.7500 -1.0323 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
2 7 1 0
7 6 1 0
M END
> <ID>
938
> <NAME>
Rhodanine
> <SOL>
-1.77
> <SMILES>
O=C(NC(=S)S1)C1
> <SOL_classification>
(B) medium
$$$$
2,3,4,5-Tetraiodpyrrol
SciTegic05121109362D
9 9 0 0 0 0 999 V2000
1.4553 -2.0031 0.0000 I 0 0
0.7500 -1.0323 0.0000 C 0 0
1.2135 0.3943 0.0000 C 0 0
0.0000 1.2760 0.0000 N 0 0
-1.2135 0.3943 0.0000 C 0 0
-0.7500 -1.0323 0.0000 C 0 0
-1.4553 -2.0031 0.0000 I 0 0
-2.3548 0.7651 0.0000 I 0 0
2.3548 0.7651 0.0000 I 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
6 2 1 0
6 7 1 0
5 8 1 0
3 9 1 0
M END
> <ID>
943
> <NAME>
2,3,4,5-Tetraiodpyrrol
> <SOL>
-3.46
> <SMILES>
Ic1c(nc(c1I)I)I
> <SOL_classification>
(A) low
$$$$
Cytosine
SciTegic05121109362D
8 8 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 N 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 O 0 0
0.0000 1.5000 0.0000 N 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 N 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
5 7 1 0
7 8 2 3
8 1 1 0
M END
> <ID>
948
> <NAME>
Cytosine
> <SOL>
-1.14
> <SMILES>
N1C(=O)N=C(N)C=C1
> <SOL_classification>
(B) medium
$$$$
L-Asparagine
SciTegic05121109362D
9 8 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 O 0 0
1.3000 0.7500 0.0000 C 0 0
1.3000 1.9500 0.0000 O 0 0
2.6000 0.0000 0.0000 C 0 0
2.6000 -1.2000 0.0000 N 0 0
3.9000 0.7500 0.0000 C 0 0
5.2000 0.0000 0.0000 C 0 0
6.2394 0.5997 0.0000 O 0 0
5.2000 -1.2000 0.0000 N 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
M END
> <ID>
953
> <NAME>
L-Asparagine
> <SOL>
-0.74
> <SMILES>
O=C(O)C(N)CC(=O)N
> <SOL_classification>
(C) high
$$$$
Diethyl_Sulfone
SciTegic05121109362D
7 6 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
2.6000 0.0000 0.0000 S 0 0
2.6000 -1.2000 0.0000 O 0 0
1.5608 -0.6002 0.0000 O 0 0
3.9000 0.7500 0.0000 C 0 0
4.9394 0.1503 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 2 0
3 6 1 0
6 7 1 0
M END
> <ID>
958
> <NAME>
Diethyl_Sulfone
> <SOL>
0.04
> <SMILES>
CCS(=O)(=O)CC
> <SOL_classification>
(C) high
$$$$
4-Hydroxypyridine
SciTegic05121109362D
7 7 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 N 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 O 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 2 0
7 1 1 0
M END
> <ID>
963
> <NAME>
4-Hydroxypyridine
> <SOL>
1.02
> <SMILES>
n1ccc(O)cc1
> <SOL_classification>
(C) high
$$$$
6-Methyluracil
SciTegic05121109362D
9 9 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 N 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 O 0 0
0.0000 1.5000 0.0000 N 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 O 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -2.7000 0.0000 C 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 3
8 1 1 0
8 9 1 0
M END
> <ID>
968
> <NAME>
6-Methyluracil
> <SOL>
-1.26
> <SMILES>
N1C(=O)NC(=O)C=C1C
> <SOL_classification>
(B) medium
$$$$
L-Arabinose
SciTegic05121109362D
10 10 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 O 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 O 0 0
0.0000 1.5000 0.0000 C 0 0
0.0000 2.7000 0.0000 O 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 O 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 O 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
1 10 1 0
10 8 1 0
M END
> <ID>
973
> <NAME>
L-Arabinose
> <SOL>
0.39
> <SMILES>
O(C(O)C(O)C(O)C1O)C1
> <SOL_classification>
(C) high
$$$$
2-Mercaptopteridine
SciTegic05121109362D
11 12 0 0 0 0 999 V2000
-2.6111 0.7486 0.0000 C 0 0
-2.6111 -0.7486 0.0000 C 0 0
-1.2964 -1.4973 0.0000 N 0 0
0.0000 -0.7486 0.0000 C 0 0
1.2964 -1.4973 0.0000 C 0 0
1.2964 -2.6973 0.0000 S 0 0
2.5929 -0.7486 0.0000 N 0 0
2.5929 0.7486 0.0000 C 0 0
1.2964 1.4973 0.0000 N 0 0
0.0000 0.7486 0.0000 C 0 0
-1.2964 1.4973 0.0000 N 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 4 1 0
10 11 2 0
11 1 1 0
M END
> <ID>
978
> <NAME>
2-Mercaptopteridine
> <SOL>
-2.36
> <SMILES>
c1cnc2c(S)ncnc2n1
> <SOL_classification>
(B) medium
$$$$
Benzenesulfonamide
SciTegic05121109362D
10 10 0 0 0 0 999 V2000
3.6384 -0.9011 0.0000 O 0 0
2.5988 -1.5004 0.0000 S 0 0
2.5984 -2.7004 0.0000 O 0 0
3.6377 -2.1009 0.0000 N 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 2 0
2 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
5 10 1 0
10 9 2 0
M END
> <ID>
983
> <NAME>
Benzenesulfonamide
> <SOL>
-1.56
> <SMILES>
O=S(=O)(N)c(cccc1)c1
> <SOL_classification>
(B) medium
$$$$
Thiram
SciTegic05121109362D
12 11 0 0 0 0 999 V2000
7.7999 0.0000 0.0000 N 0 0
6.5000 0.7500 0.0000 C 0 0
6.5000 1.9500 0.0000 S 0 0
5.2000 0.0000 0.0000 S 0 0
3.9000 0.7500 0.0000 S 0 0
2.6000 0.0000 0.0000 C 0 0
1.3000 0.7500 0.0000 N 0 0
0.2606 0.1503 0.0000 C 0 0
1.3000 1.9500 0.0000 C 0 0
2.6000 -1.2000 0.0000 S 0 0
8.8394 0.5997 0.0000 C 0 0
7.7999 -1.2000 0.0000 C 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
6 10 2 0
1 11 1 0
1 12 1 0
M END
> <ID>
988
> <NAME>
Thiram
> <SOL>
-3.9
> <SMILES>
N(C(=S)SSC(N(C)C)=S)(C)C
> <SOL_classification>
(A) low
$$$$
trans-2,5-Dimethylpiperazine
SciTegic05121109362D
8 8 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 N 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 N 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 1 1 0
M END
> <ID>
993
> <NAME>
trans-2,5-Dimethylpiperazine
> <SOL>
0.49
> <SMILES>
N1C(C)CNC(C)C1
> <SOL_classification>
(C) high
$$$$
m-Iodobenzoic_Acid
SciTegic05121109362D
10 10 0 0 0 0 999 V2000
2.5956 -2.7031 0.0000 O 0 0
2.5973 -1.5031 0.0000 C 0 0
3.6375 -0.9049 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 I 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
4 10 1 0
10 8 2 0
M END
> <ID>
998
> <NAME>
m-Iodobenzoic_Acid
> <SOL>
-3.27
> <SMILES>
O=C(O)c(cccc1I)c1
> <SOL_classification>
(A) low
$$$$
2-Methoxypteridine
SciTegic05121109362D
12 13 0 0 0 0 999 V2000
-2.6111 0.7486 0.0000 C 0 0
-2.6111 -0.7486 0.0000 C 0 0
-1.2964 -1.4973 0.0000 N 0 0
0.0000 -0.7486 0.0000 C 0 0
1.2964 -1.4973 0.0000 C 0 0
1.2995 -2.9981 0.0000 O 0 0
2.3396 -3.5967 0.0000 C 0 0
2.5929 -0.7486 0.0000 N 0 0
2.5929 0.7486 0.0000 C 0 0
1.2964 1.4973 0.0000 N 0 0
0.0000 0.7486 0.0000 C 0 0
-1.2964 1.4973 0.0000 N 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
5 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 4 1 0
11 12 2 0
12 1 1 0
M END
> <ID>
1003
> <NAME>
2-Methoxypteridine
> <SOL>
-1.11
> <SMILES>
c1cnc2c(OC)ncnc2n1
> <SOL_classification>
(B) medium
$$$$
7-Methylthiopteridine
SciTegic05121109362D
12 13 0 0 0 0 999 V2000
-2.6111 0.7486 0.0000 C 0 0
-2.6111 -0.7486 0.0000 C 0 0
-3.9091 -1.5019 0.0000 S 0 0
-3.9072 -2.7019 0.0000 C 0 0
-1.2964 -1.4973 0.0000 N 0 0
0.0000 -0.7486 0.0000 C 0 0
1.2964 -1.4973 0.0000 C 0 0
2.5929 -0.7486 0.0000 N 0 0
2.5929 0.7486 0.0000 C 0 0
1.2964 1.4973 0.0000 N 0 0
0.0000 0.7486 0.0000 C 0 0
-1.2964 1.4973 0.0000 N 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 6 1 0
11 12 2 0
12 1 1 0
M END
> <ID>
1008
> <NAME>
7-Methylthiopteridine
> <SOL>
-1.55
> <SMILES>
c1c(SC)nc2cncnc2n1
> <SOL_classification>
(B) medium
$$$$
Propylthiouracil
SciTegic05121109362D
11 11 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 N 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 S 0 0
0.0000 1.5000 0.0000 N 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 O 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0031 -3.0008 0.0000 C 0 0
1.3039 -3.7494 0.0000 C 0 0
1.3064 -4.9494 0.0000 C 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 3
8 1 1 0
8 9 1 0
9 10 1 0
10 11 1 0
M END
> <ID>
1013
> <NAME>
Propylthiouracil
> <SOL>
-2.15
> <SMILES>
N1C(=S)NC(=O)C=C1CCC
> <SOL_classification>
(B) medium
$$$$
Chlorquinox
SciTegic05121109362D
14 15 0 0 0 0 999 V2000
-3.6486 1.3517 0.0000 Cl 0 0
-2.6111 0.7486 0.0000 C 0 0
-2.6111 -0.7486 0.0000 C 0 0
-3.6486 -1.3517 0.0000 Cl 0 0
-1.2964 -1.4973 0.0000 C 0 0
-1.2928 -2.6973 0.0000 Cl 0 0
0.0000 -0.7486 0.0000 C 0 0
1.2964 -1.4973 0.0000 N 0 0
2.5929 -0.7486 0.0000 C 0 0
2.5929 0.7486 0.0000 C 0 0
1.2964 1.4973 0.0000 N 0 0
0.0000 0.7486 0.0000 C 0 0
-1.2964 1.4973 0.0000 C 0 0
-1.2928 2.6973 0.0000 Cl 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 7 1 0
12 13 2 0
13 2 1 0
13 14 1 0
M END
> <ID>
1018
> <NAME>
Chlorquinox
> <SOL>
-5.43
> <SMILES>
Clc1c(Cl)c(Cl)c2nccnc2c1Cl
> <SOL_classification>
(A) low
$$$$
2,4-D
SciTegic05121109362D
13 13 0 0 0 0 999 V2000
3.8916 -4.9570 0.0000 O 0 0
3.8933 -3.7570 0.0000 C 0 0
4.9336 -3.1588 0.0000 O 0 0
2.5951 -3.0039 0.0000 C 0 0
2.5973 -1.5031 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 Cl 0 0
2.3383 1.3500 0.0000 Cl 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
7 12 1 0
6 13 1 0
13 10 2 0
M END
> <ID>
1023
> <NAME>
2,4-D
> <SOL>
-2.51
> <SMILES>
O=C(O)COc(c(cc(c1)Cl)Cl)c1
> <SOL_classification>
(B) medium
$$$$
Methyl_Salicylate
SciTegic05121109362D
11 11 0 0 0 0 999 V2000
3.6375 -0.9049 0.0000 O 0 0
2.5973 -1.5031 0.0000 C 0 0
2.5951 -3.0039 0.0000 O 0 0
3.6331 -3.6060 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 O 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
8 9 2 0
9 10 1 0
5 11 1 0
11 10 2 0
M END
> <ID>
1028
> <NAME>
Methyl_Salicylate
> <SOL>
-2.34
> <SMILES>
O=C(OC)c(c(O)ccc1)c1
> <SOL_classification>
(B) medium
$$$$
N-Methylanthranilic_Acid
SciTegic05121109362D
11 11 0 0 0 0 999 V2000
2.5956 -2.7031 0.0000 O 0 0
2.5973 -1.5031 0.0000 C 0 0
3.6375 -0.9049 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.5972 1.5031 0.0000 N 0 0
2.5955 2.7031 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
5 8 1 0
8 9 2 0
9 10 1 0
4 11 1 0
11 10 2 0
M END
> <ID>
1033
> <NAME>
N-Methylanthranilic_Acid
> <SOL>
-2.88
> <SMILES>
O=C(O)c(c(NC)ccc1)c1
> <SOL_classification>
(B) medium
$$$$
Phenetole
SciTegic05121109362D
9 9 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0031 -3.0008 0.0000 O 0 0
1.3039 -3.7494 0.0000 C 0 0
1.3064 -4.9494 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 1 0
M END
> <ID>
1038
> <NAME>
Phenetole
> <SOL>
-2.33
> <SMILES>
c1ccccc1OCC
> <SOL_classification>
(B) medium
$$$$
Tyramine
SciTegic05121109362D
10 10 0 0 0 0 999 V2000
3.6331 -3.6060 0.0000 N 0 0
2.5951 -3.0039 0.0000 C 0 0
2.5973 -1.5031 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 O 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
10 4 1 0
M END
> <ID>
1043
> <NAME>
Tyramine
> <SOL>
-1.12
> <SMILES>
NCCc1ccc(O)cc1
> <SOL_classification>
(B) medium
$$$$
6-Methyl-2,4-heptadione
SciTegic05121109362D
10 9 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 C 0 0
1.3000 0.7500 0.0000 C 0 0
1.3000 1.9500 0.0000 C 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
3.9000 1.9500 0.0000 O 0 0
5.2000 0.0000 0.0000 C 0 0
6.5000 0.7500 0.0000 C 0 0
7.5394 0.1503 0.0000 O 0 0
6.5000 1.9500 0.0000 C 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
M END
> <ID>
1048
> <NAME>
6-Methyl-2,4-heptadione
> <SOL>
-1.6
> <SMILES>
CC(C)CC(=O)CC(=O)C
> <SOL_classification>
(B) medium
$$$$
cis-1,2-Dimethylcyclohexane
SciTegic05121109362D
8 8 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
0.0000 2.7000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 1 1 0
M END
> <ID>
1053
> <NAME>
cis-1,2-Dimethylcyclohexane
> <SOL>
-4.27
> <SMILES>
C1C(C)C(C)CCC1
> <SOL_classification>
(A) low
$$$$
Benazolin
SciTegic05121109362D
15 16 0 0 0 0 999 V2000
4.4530 -2.0330 0.0000 O 0 0
3.6552 -2.9294 0.0000 C 0 0
4.0330 -4.0684 0.0000 O 0 0
2.1855 -2.6254 0.0000 C 0 0
1.7138 -1.2033 0.0000 N 0 0
2.5889 0.0182 0.0000 C 0 0
3.7889 0.0269 0.0000 O 0 0
1.7138 1.2033 0.0000 S 0 0
0.2917 0.7475 0.0000 C 0 0
-1.0028 1.5132 0.0000 C 0 0
-2.3155 0.7475 0.0000 C 0 0
-2.3155 -0.7475 0.0000 C 0 0
-1.0028 -1.5132 0.0000 C 0 0
-0.9991 -2.7132 0.0000 Cl 0 0
0.2917 -0.7475 0.0000 C 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
13 15 2 0
15 5 1 0
15 9 1 0
M END
> <ID>
1058
> <NAME>
Benazolin
> <SOL>
-2.61
> <SMILES>
OC(=O)CN1C(=O)Sc2cccc(Cl)c12
> <SOL_classification>
(B) medium
$$$$
DL-2-(2-Chlorophenoxy)propionic_Acid
SciTegic05121109362D
13 13 0 0 0 0 999 V2000
4.9336 -3.1588 0.0000 O 0 0
3.8933 -3.7570 0.0000 C 0 0
3.8916 -4.9570 0.0000 O 0 0
2.5951 -3.0039 0.0000 C 0 0
2.5973 -1.5031 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
0.0000 2.7000 0.0000 Cl 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1.5548 -3.6021 0.0000 C 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
8 10 2 0
10 11 1 0
11 12 2 0
12 6 1 0
4 13 1 0
M END
> <ID>
1063
> <NAME>
DL-2-(2-Chlorophenoxy)propionic_Acid
> <SOL>
-2.22
> <SMILES>
OC(=O)C(Oc1cc(Cl)ccc1)C
> <SOL_classification>
(B) medium
$$$$
Methyl-4-methoxybenzoate
SciTegic05121109362D
12 12 0 0 0 0 999 V2000
3.6375 -0.9049 0.0000 O 0 0
2.5973 -1.5031 0.0000 C 0 0
2.5951 -3.0039 0.0000 O 0 0
3.6331 -3.6060 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.6003 1.4977 0.0000 O 0 0
-3.6387 0.8962 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
8 11 1 0
5 12 1 0
12 11 2 0
M END
> <ID>
1068
> <NAME>
Methyl-4-methoxybenzoate
> <SOL>
-2.41
> <SMILES>
O=C(OC)c(ccc(OC)c1)c1
> <SOL_classification>
(B) medium
$$$$
Dulcin
SciTegic05121109362D
13 13 0 0 0 0 999 V2000
3.6331 -3.6060 0.0000 C 0 0
2.5951 -3.0039 0.0000 C 0 0
2.5973 -1.5031 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.6003 1.4977 0.0000 N 0 0
-3.8990 0.7455 0.0000 C 0 0
-3.8969 -0.4545 0.0000 N 0 0
-4.9395 1.3433 0.0000 O 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
7 12 1 0
12 13 2 0
13 4 1 0
M END
> <ID>
1073
> <NAME>
Dulcin
> <SOL>
-2.17
> <SMILES>
CCOc1ccc(NC(N)=O)cc1
> <SOL_classification>
(B) medium
$$$$
Pelargonic_Acid
SciTegic05121109362D
11 10 0 0 0 0 999 V2000
0.2606 0.1503 0.0000 O 0 0
1.3000 0.7500 0.0000 C 0 0
1.3000 1.9500 0.0000 O 0 0
2.6000 0.0000 0.0000 C 0 0
3.9000 0.7500 0.0000 C 0 0
5.2000 0.0000 0.0000 C 0 0
6.5000 0.7500 0.0000 C 0 0
7.7999 0.0000 0.0000 C 0 0
9.0999 0.7500 0.0000 C 0 0
10.3999 0.0000 0.0000 C 0 0
11.4393 0.5997 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
M END
> <ID>
1078
> <NAME>
Pelargonic_Acid
> <SOL>
-2.75
> <SMILES>
O=C(O)CCCCCCCC
> <SOL_classification>
(B) medium
$$$$
Pyrazon
SciTegic05121109362D
15 16 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -3.0008 0.0000 N 0 0
-1.2978 -3.7529 0.0000 C 0 0
-2.3380 -3.1546 0.0000 O 0 0
-1.2955 -5.2529 0.0000 C 0 0
-2.3337 -5.8546 0.0000 Cl 0 0
0.0048 -6.0009 0.0000 C 0 0
0.0067 -7.2009 0.0000 N 0 0
1.3026 -5.2488 0.0000 C 0 0
1.3002 -3.7488 0.0000 N 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
10 12 2 3
12 13 1 0
12 14 1 0
14 15 2 3
15 7 1 0
M END
> <ID>
1083
> <NAME>
Pyrazon
> <SOL>
-2.87
> <SMILES>
c1ccccc1N2C(=O)C(Cl)=C(N)C=N2
> <SOL_classification>
(B) medium
$$$$
Sulfadiazine
SciTegic05121109362D
17 18 0 0 0 0 999 V2000
1.5548 -3.6021 0.0000 O 0 0
2.5951 -3.0039 0.0000 S 0 0
1.5568 -2.4023 0.0000 O 0 0
2.5973 -1.5031 0.0000 N 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 N 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 N 0 0
3.8933 -3.7570 0.0000 C 0 0
3.8902 -5.2570 0.0000 C 0 0
5.1877 -6.0097 0.0000 C 0 0
6.4883 -5.2623 0.0000 C 0 0
7.5263 -5.8645 0.0000 N 0 0
6.4914 -3.7623 0.0000 C 0 0
5.1939 -3.0097 0.0000 C 0 0
1 2 2 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
5 10 1 0
10 9 2 0
2 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
11 17 1 0
17 16 2 0
M END
> <ID>
1088
> <NAME>
Sulfadiazine
> <SOL>
-3.51
> <SMILES>
O=S(=O)(Nc(nccc1)n1)c(ccc(N)c2)c2
> <SOL_classification>
(A) low
$$$$
p-Acetoxy-acetanilide
SciTegic05121109362D
14 14 0 0 0 0 999 V2000
1.5548 -3.6021 0.0000 C 0 0
2.5951 -3.0039 0.0000 C 0 0
3.6331 -3.6060 0.0000 O 0 0
2.5973 -1.5031 0.0000 N 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.6003 1.4977 0.0000 O 0 0
-3.8990 0.7455 0.0000 C 0 0
-3.8969 -0.4545 0.0000 C 0 0
-4.9395 1.3433 0.0000 O 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 2 0
8 13 1 0
13 14 2 0
14 5 1 0
M END
> <ID>
1093
> <NAME>
p-Acetoxy-acetanilide
> <SOL>
-1.91
> <SMILES>
CC(=O)Nc1ccc(OC(C)=O)cc1
> <SOL_classification>
(B) medium
$$$$
5,6,7,8-Tetrahydro-2-naphthol
SciTegic05121109362D
11 12 0 0 0 0 999 V2000
-3.6486 1.3517 0.0000 O 0 0
-2.6111 0.7486 0.0000 C 0 0
-1.2964 1.4973 0.0000 C 0 0
0.0000 0.7486 0.0000 C 0 0
1.2964 1.4973 0.0000 C 0 0
2.5929 0.7486 0.0000 C 0 0
2.5929 -0.7486 0.0000 C 0 0
1.2964 -1.4973 0.0000 C 0 0
0.0000 -0.7486 0.0000 C 0 0
-1.2964 -1.4973 0.0000 C 0 0
-2.6111 -0.7486 0.0000 C 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 4 2 0
9 10 1 0
10 11 2 0
11 2 1 0
M END
> <ID>
1098
> <NAME>
5,6,7,8-Tetrahydro-2-naphthol
> <SOL>
-1.99
> <SMILES>
Oc1cc2CCCCc2cc1
> <SOL_classification>
(B) medium
$$$$
Carvacrol
SciTegic05121109362D
11 11 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.5972 -1.5031 0.0000 C 0 0
-2.5955 -2.7031 0.0000 C 0 0
-3.6375 -0.9049 0.0000 C 0 0
2.3383 1.3500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
3 10 1 0
2 11 1 0
11 6 2 0
M END
> <ID>
1103
> <NAME>
Carvacrol
> <SOL>
-2.08
> <SMILES>
Oc(c(ccc1C(C)C)C)c1
> <SOL_classification>
(B) medium
$$$$
d-Fenchone
SciTegic05121109362D
11 12 0 0 0 0 999 V2000
-1.5067 1.0902 0.0000 O 0 0
-2.5400 0.4800 0.0000 C 0 0
-3.8300 1.2300 0.0000 C 0 0
-3.2100 -0.2200 0.0000 C 0 0
-3.8300 -1.7200 0.0000 C 0 0
-5.1100 -0.9800 0.0000 C 0 0
-5.1100 0.4800 0.0000 C 0 0
-3.8300 2.4300 0.0000 C 0 0
-2.5400 -0.9800 0.0000 C 0 0
-2.0960 -2.0948 0.0000 C 0 0
-1.7224 -0.1016 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
3 7 1 0
7 6 1 0
3 8 1 0
2 9 1 0
9 5 1 0
9 10 1 0
9 11 1 0
M END
> <ID>
1108
> <NAME>
d-Fenchone
> <SOL>
-1.85
> <SMILES>
O=C(C(CC1C2)(C2)C)C1(C)C
> <SOL_classification>
(B) medium
$$$$
l-Menthone
SciTegic05121109362D
11 11 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 C 0 0
2.5972 1.5031 0.0000 C 0 0
2.5955 2.7031 0.0000 C 0 0
3.6375 0.9049 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
3 8 1 0
8 9 1 0
8 10 1 0
2 11 1 0
11 6 1 0
M END
> <ID>
1113
> <NAME>
l-Menthone
> <SOL>
-2.49
> <SMILES>
O=C(C(CCC1C)C(C)C)C1
> <SOL_classification>
(B) medium
$$$$
2,4-Dimethylquinoline
SciTegic05121109362D
12 13 0 0 0 0 999 V2000
-1.2964 -1.4973 0.0000 N 0 0
0.0000 -0.7486 0.0000 C 0 0
0.0000 0.7486 0.0000 C 0 0
-1.2964 1.4973 0.0000 C 0 0
-2.6111 0.7486 0.0000 C 0 0
-1.2928 2.6973 0.0000 C 0 0
1.2964 1.4973 0.0000 C 0 0
2.5929 0.7486 0.0000 C 0 0
2.5929 -0.7486 0.0000 C 0 0
1.2964 -1.4973 0.0000 C 0 0
-2.6111 -0.7486 0.0000 C 0 0
-3.6486 -1.3517 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
3 7 1 0
7 8 2 0
8 9 1 0
2 10 1 0
10 9 2 0
1 11 1 0
11 5 2 0
11 12 1 0
M END
> <ID>
1118
> <NAME>
2,4-Dimethylquinoline
> <SOL>
-1.94
> <SMILES>
n(c(c(c(c1)C)ccc2)c2)c1C
> <SOL_classification>
(B) medium
$$$$
Dinitramine
SciTegic05121109362D
22 22 0 0 0 0 999 V2000
3.6331 -3.6060 0.0000 C 0 0
2.5951 -3.0039 0.0000 C 0 0
2.5973 -1.5031 0.0000 N 0 0
3.8999 -0.7576 0.0000 C 0 0
4.9372 -1.3609 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 N 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0031 -3.0008 0.0000 N 0 0
1.0432 -3.5993 0.0000 O 0 0
-1.0351 -3.6026 0.0000 O 0 0
-2.5988 1.5004 0.0000 C 0 0
-2.5996 2.7004 0.0000 F 0 0
-3.6378 0.9001 0.0000 F 0 0
-3.6383 2.0999 0.0000 F 0 0
2.5972 1.5031 0.0000 N 0 0
2.5955 2.7031 0.0000 O 0 0
3.6375 0.9049 0.0000 O 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
12 6 1 0
12 13 1 0
13 14 2 0
13 15 2 0
9 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
7 20 1 0
20 21 2 0
20 22 2 0
M END
> <ID>
1123
> <NAME>
Dinitramine
> <SOL>
-5.47
> <SMILES>
CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O
> <SOL_classification>
(A) low
$$$$
Dimethyl_Carbate
SciTegic05121109362D
15 16 0 0 0 0 999 V2000
-3.5214 2.1099 0.0000 C 0 0
-3.6849 1.5304 0.0000 C 0 0
-2.3179 2.1545 0.0000 C 0 0
-2.3179 4.6507 0.0000 C 0 0
-0.9064 1.6493 0.0000 C 0 0
0.0477 0.4929 0.0000 C 0 0
-0.3728 -0.6310 0.0000 O 0 0
1.5281 0.7399 0.0000 O 0 0
2.2915 -0.1860 0.0000 C 0 0
-0.4903 2.3476 0.0000 C 0 0
1.0007 2.4712 0.0000 C 0 0
1.5120 3.5569 0.0000 O 0 0
1.8572 1.2388 0.0000 O 0 0
3.0530 1.3384 0.0000 C 0 0
-1.9910 2.8677 0.0000 C 0 0
1 2 2 3
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
5 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
10 15 1 0
15 1 1 0
15 4 1 0
M END
> <ID>
1128
> <NAME>
Dimethyl_Carbate
> <SOL>
-1.2
> <SMILES>
C1=CC(C2)C(C(=O)OC)C(C(=O)OC)C12
> <SOL_classification>
(B) medium
$$$$
Phenbutamide
SciTegic05121109362D
17 17 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -3.0008 0.0000 S 0 0
1.0394 -3.6005 0.0000 O 0 0
0.0006 -4.2008 0.0000 O 0 0
-1.2993 -3.7521 0.0000 N 0 0
-1.2993 -5.2529 0.0000 C 0 0
-0.2598 -5.8526 0.0000 O 0 0
-2.5985 -6.0041 0.0000 N 0 0
-2.5985 -7.5050 0.0000 C 0 0
-3.8978 -8.2562 0.0000 C 0 0
-3.8978 -9.7570 0.0000 C 0 0
-4.9366 -10.3577 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 2 0
7 9 2 0
7 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
M END
> <ID>
1133
> <NAME>
Phenbutamide
> <SOL>
-3.05
> <SMILES>
c1ccccc1S(=O)(=O)NC(=O)NCCCC
> <SOL_classification>
(A) low
$$$$
Ethirimol
SciTegic05121109362D
15 15 0 0 0 0 999 V2000
3.8916 -4.9570 0.0000 C 0 0
3.8933 -3.7570 0.0000 C 0 0
2.5951 -3.0039 0.0000 C 0 0
2.5973 -1.5031 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 C 0 0
0.0000 1.5000 0.0000 N 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.6003 1.4977 0.0000 N 0 0
-3.8990 0.7455 0.0000 C 0 0
-4.9395 1.3433 0.0000 C 0 0
-1.2990 -0.7500 0.0000 N 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -2.7000 0.0000 O 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
9 13 1 0
13 14 2 0
14 5 1 0
14 15 1 0
M END
> <ID>
1138
> <NAME>
Ethirimol
> <SOL>
-3.02
> <SMILES>
CCCCc1c(C)nc(NCC)nc1O
> <SOL_classification>
(A) low
$$$$
Quinonamid
SciTegic05121109362D
19 20 0 0 0 0 999 V2000
-2.6111 0.7486 0.0000 C 0 0
-2.6111 -0.7486 0.0000 C 0 0
-1.2964 -1.4973 0.0000 C 0 0
0.0000 -0.7486 0.0000 C 0 0
1.2964 -1.4973 0.0000 C 0 0
1.2964 -2.6973 0.0000 O 0 0
2.5929 -0.7486 0.0000 C 0 0
3.6321 -1.3486 0.0000 Cl 0 0
2.5929 0.7486 0.0000 C 0 0
3.8911 1.5017 0.0000 N 0 0
3.8890 3.0026 0.0000 C 0 0
2.8487 3.6008 0.0000 O 0 0
5.1872 3.7556 0.0000 C 0 0
5.1855 4.9556 0.0000 Cl 0 0
6.2274 3.1575 0.0000 Cl 0 0
1.2964 1.4973 0.0000 C 0 0
1.2964 2.6973 0.0000 O 0 0
0.0000 0.7486 0.0000 C 0 0
-1.2964 1.4973 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
7 9 2 3
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
13 15 1 0
9 16 1 0
16 17 2 0
16 18 1 0
18 4 1 0
18 19 2 0
19 1 1 0
M END
> <ID>
1143
> <NAME>
Quinonamid
> <SOL>
-5.03
> <SMILES>
c1ccc2C(=O)C(Cl)=C(NC(=O)C(Cl)Cl)C(=O)c2c1
> <SOL_classification>
(A) low
$$$$
Quinhydrone
SciTegic05121109362D
16 17 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.5632 -0.0202 0.0000 C 0 0
-2.5278 -1.5198 0.0000 C 0 0
-3.8087 -2.3002 0.0000 C 0 0
-5.1251 -1.5811 0.0000 C 0 0
-5.1605 -0.0815 0.0000 C 0 0
-3.8795 0.6989 0.0000 C 0 0
-3.9079 1.8986 0.0000 O 0 0
-3.7804 -3.4999 0.0000 O 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
-1.2709 1.9497 0.0000 O 0 0
1 2 2 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 6 1 0
11 12 1 0
8 13 1 0
5 14 1 0
14 15 2 3
15 2 1 0
5 16 1 0
M END
> <ID>
1148
> <NAME>
Quinhydrone
> <SOL>
-1.73
> <SMILES>
O=C1C=CC(c2cc(ccc2O)O)(C=C1)O
> <SOL_classification>
(B) medium
$$$$
Etryptamine
SciTegic05121109362D
15 16 0 0 0 0 999 V2000
-2.3155 0.7475 0.0000 C 0 0
-2.3155 -0.7475 0.0000 C 0 0
-1.0028 -1.5132 0.0000 C 0 0
0.2917 -0.7475 0.0000 C 0 0
1.7138 -1.2033 0.0000 C 0 0
2.1855 -2.6254 0.0000 C 0 0
3.6552 -2.9294 0.0000 C 0 0
4.1277 -4.3539 0.0000 C 0 0
5.3028 -4.5970 0.0000 C 0 0
4.4530 -2.0330 0.0000 N 0 0
2.5889 0.0182 0.0000 C 0 0
1.7138 1.2033 0.0000 N 0 0
2.0210 2.1549 0.0000 H 0 0
0.2917 0.7475 0.0000 C 0 0
-1.0028 1.5132 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
5 11 2 0
11 12 1 0
12 13 1 0
12 14 1 0
14 4 1 0
14 15 2 0
15 1 1 0
M END
> <ID>
1153
> <NAME>
Etryptamine
> <SOL>
-2.57
> <SMILES>
c1ccc2c(CC(CC)N)cn(H)c2c1
> <SOL_classification>
(B) medium
$$$$
4-Hexylresorcinol
SciTegic05121109362D
14 14 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 O 0 0
2.5972 1.5031 0.0000 C 0 0
2.5951 3.0039 0.0000 C 0 0
3.8933 3.7570 0.0000 C 0 0
3.8912 5.2578 0.0000 C 0 0
5.1894 6.0109 0.0000 C 0 0
5.1876 7.2109 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
3 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
2 14 1 0
14 6 2 0
M END
> <ID>
1158
> <NAME>
4-Hexylresorcinol
> <SOL>
-2.59
> <SMILES>
Oc(c(ccc1O)CCCCCC)c1
> <SOL_classification>
(B) medium
$$$$
Benodanil
SciTegic05121109362D
16 17 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 I 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
-0.0031 -3.0008 0.0000 C 0 0
1.0351 -3.6026 0.0000 O 0 0
-1.3039 -3.7494 0.0000 N 0 0
-1.3070 -5.2502 0.0000 C 0 0
-2.6060 -6.0003 0.0000 C 0 0
-2.6060 -7.5003 0.0000 C 0 0
-1.3070 -8.2503 0.0000 C 0 0
-0.0080 -7.5003 0.0000 C 0 0
-0.0079 -6.0003 0.0000 C 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 2 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 11 1 0
M END
> <ID>
1163
> <NAME>
Benodanil
> <SOL>
-4.21
> <SMILES>
Ic1ccccc1C(=O)Nc2ccccc2
> <SOL_classification>
(A) low
$$$$
Benfluralin
SciTegic05121109362D
23 23 0 0 0 0 999 V2000
4.9292 -5.8600 0.0000 C 0 0
3.8912 -5.2578 0.0000 C 0 0
3.8933 -3.7570 0.0000 C 0 0
2.5951 -3.0039 0.0000 C 0 0
2.5973 -1.5031 0.0000 N 0 0
3.8999 -0.7576 0.0000 C 0 0
4.9372 -1.3609 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
-0.0031 -3.0008 0.0000 N 0 0
-1.0432 -3.5994 0.0000 O 0 0
1.0351 -3.6026 0.0000 O 0 0
-2.5988 1.5004 0.0000 C 0 0
-2.5996 2.7004 0.0000 F 0 0
-3.6378 0.9001 0.0000 F 0 0
-3.6383 2.0999 0.0000 F 0 0
2.5972 1.5031 0.0000 N 0 0
2.5955 2.7031 0.0000 O 0 0
3.6375 0.9049 0.0000 O 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
5 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
13 14 1 0
14 15 2 0
14 16 2 0
11 17 1 0
17 18 1 0
17 19 1 0
17 20 1 0
9 21 1 0
21 22 2 0
21 23 2 0
M END
> <ID>
1168
> <NAME>
Benfluralin
> <SOL>
-5.53
> <SMILES>
CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
> <SOL_classification>
(A) low
$$$$
Bupirimate
SciTegic05121109362D
21 21 0 0 0 0 999 V2000
3.8916 -4.9570 0.0000 C 0 0
3.8933 -3.7570 0.0000 C 0 0
2.5951 -3.0039 0.0000 C 0 0
2.5973 -1.5031 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 C 0 0
0.0000 1.5000 0.0000 N 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.6003 1.4977 0.0000 N 0 0
-3.8990 0.7455 0.0000 C 0 0
-4.9395 1.3433 0.0000 C 0 0
-1.2990 -0.7500 0.0000 N 0 0
0.0000 -1.5000 0.0000 C 0 0
-0.0031 -3.0008 0.0000 O 0 0
-1.3039 -3.7494 0.0000 S 0 0
-2.3421 -3.1476 0.0000 O 0 0
-1.3020 -2.5494 0.0000 O 0 0
-1.3070 -5.2502 0.0000 N 0 0
-2.3471 -5.8487 0.0000 C 0 0
-0.2688 -5.8520 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
9 13 1 0
13 14 2 0
14 5 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 2 0
16 19 1 0
19 20 1 0
19 21 1 0
M END
> <ID>
1173
> <NAME>
Bupirimate
> <SOL>
-4.16
> <SMILES>
CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C
> <SOL_classification>
(A) low
$$$$
o,p'-DDT
SciTegic05121109362D
19 20 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 Cl 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
-2.6003 1.4977 0.0000 C 0 0
-3.8990 0.7455 0.0000 C 0 0
-3.8939 -0.7546 0.0000 C 0 0
-5.1903 -1.5091 0.0000 C 0 0
-6.4920 -0.7636 0.0000 C 0 0
-6.4972 0.7364 0.0000 C 0 0
-5.2007 1.4909 0.0000 C 0 0
-5.2049 2.6909 0.0000 Cl 0 0
-2.6061 2.9986 0.0000 C 0 0
-3.6472 3.5953 0.0000 Cl 0 0
-2.6100 4.1985 0.0000 Cl 0 0
-1.5689 3.6022 0.0000 Cl 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 2 1 0
5 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 9 1 0
14 15 1 0
8 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
M END
> <ID>
1178
> <NAME>
o,p'-DDT
> <SOL>
-6.62
> <SMILES>
Clc1ccc(cc1)C(c2ccccc2Cl)C(Cl)(Cl)Cl
> <SOL_classification>
(A) low
$$$$
Diphenic_Acid
SciTegic05121109362D
18 19 0 0 0 0 999 V2000
3.6381 -0.9059 0.0000 O 0 0
2.5973 -1.5031 0.0000 C 0 0
2.5949 -2.5031 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.5987 1.5004 0.0000 C 0 0
2.6012 3.0005 0.0000 C 0 0
3.9014 3.7484 0.0000 C 0 0
5.1993 2.9963 0.0000 C 0 0
5.1969 1.4963 0.0000 C 0 0
1.3042 3.7557 0.0000 C 0 0
1.3079 4.9556 0.0000 O 0 0
0.4365 3.2586 0.0000 O 0 0
3.8967 0.7484 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
7 11 1 0
11 12 2 0
11 13 1 0
6 14 1 0
14 10 2 0
5 15 1 0
15 16 2 0
16 17 1 0
4 18 1 0
18 17 2 0
M END
> <ID>
1183
> <NAME>
Diphenic_Acid
> <SOL>
-2.28
> <SMILES>
O=C(O)c(c(c(c(ccc1)C(=O)O)c1)ccc2)c2
> <SOL_classification>
(B) medium
$$$$
Benzoin
SciTegic05121109362D
15 16 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0031 -3.0008 0.0000 C 0 0
-1.0351 -3.6026 0.0000 O 0 0
1.3039 -3.7494 0.0000 O 0 0
1.3070 -5.2502 0.0000 C 0 0
2.6060 -6.0003 0.0000 C 0 0
2.6061 -7.5003 0.0000 C 0 0
1.3071 -8.2503 0.0000 C 0 0
0.0080 -7.5003 0.0000 C 0 0
0.0080 -6.0003 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
M END
> <ID>
1188
> <NAME>
Benzoin
> <SOL>
-2.85
> <SMILES>
c1ccccc1C(=O)Oc2ccccc2
> <SOL_classification>
(B) medium
$$$$
Pindone
SciTegic05121109362D
17 18 0 0 0 0 999 V2000
4.7008 -0.9930 0.0000 O 0 0
4.0872 0.0382 0.0000 C 0 0
2.5889 0.0182 0.0000 C 0 0
1.7138 -1.2033 0.0000 C 0 0
2.0907 -2.3426 0.0000 O 0 0
0.2917 -0.7475 0.0000 C 0 0
0.2917 0.7475 0.0000 C 0 0
-1.0028 1.5132 0.0000 C 0 0
-2.3155 0.7475 0.0000 C 0 0
-2.3155 -0.7475 0.0000 C 0 0
-1.0028 -1.5132 0.0000 C 0 0
1.7138 1.2033 0.0000 C 0 0
2.0825 2.3453 0.0000 O 0 0
4.8208 1.3475 0.0000 C 0 0
6.0207 1.3637 0.0000 C 0 0
5.4070 2.3946 0.0000 C 0 0
4.2072 2.3788 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
6 11 1 0
11 10 2 0
3 12 1 0
12 7 1 0
12 13 2 0
2 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
M END
> <ID>
1193
> <NAME>
Pindone
> <SOL>
-4.11
> <SMILES>
O=C(C(C(=O)c(c1ccc2)c2)C1=O)C(C)(C)C
> <SOL_classification>
(A) low
$$$$
Methapyrilene
SciTegic05121109362D
18 19 0 0 0 0 999 V2000
4.9298 -5.8604 0.0000 C 0 0
3.8917 -5.2586 0.0000 N 0 0
2.8516 -5.8570 0.0000 C 0 0
3.8934 -3.7577 0.0000 C 0 0
2.5949 -3.0050 0.0000 C 0 0
2.5966 -1.5042 0.0000 N 0 0
3.8990 -0.7582 0.0000 C 0 0
5.1966 -1.5123 0.0000 C 0 0
6.5510 -0.8979 0.0000 C 0 0
7.5493 -2.0175 0.0000 C 0 0
6.7930 -3.3129 0.0000 C 0 0
5.3273 -2.9939 0.0000 S 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 N 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 8 1 0
6 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 13 1 0
M END
> <ID>
1198
> <NAME>
Methapyrilene
> <SOL>
-2.64
> <SMILES>
CN(C)CCN(Cc1cccs1)c2ccccn2
> <SOL_classification>
(B) medium
$$$$
Morin
SciTegic05121109362D
22 24 0 0 0 0 999 V2000
-3.6486 1.3517 0.0000 O 0 0
-2.6111 0.7486 0.0000 C 0 0
-2.6111 -0.7486 0.0000 C 0 0
-1.2964 -1.4973 0.0000 C 0 0
-1.2928 -2.6973 0.0000 O 0 0
0.0000 -0.7486 0.0000 C 0 0
1.2964 -1.4973 0.0000 C 0 0
1.2964 -2.6973 0.0000 O 0 0
2.5929 -0.7486 0.0000 C 0 0
3.6321 -1.3486 0.0000 O 0 0
2.5929 0.7486 0.0000 C 0 0
3.8926 1.4990 0.0000 C 0 0
5.1905 0.7469 0.0000 C 0 0
6.4908 1.4949 0.0000 C 0 0
6.4931 2.9949 0.0000 C 0 0
7.5333 3.5932 0.0000 O 0 0
5.1953 3.7469 0.0000 C 0 0
3.8951 2.9990 0.0000 C 0 0
2.8568 3.6007 0.0000 O 0 0
1.2964 1.4973 0.0000 O 0 0
0.0000 0.7486 0.0000 C 0 0
-1.2964 1.4973 0.0000 C 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
9 11 2 3
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 2 0
18 12 1 0
18 19 1 0
11 20 1 0
20 21 1 0
21 6 1 0
21 22 2 0
22 2 1 0
M END
> <ID>
1203
> <NAME>
Morin
> <SOL>
-3.08
> <SMILES>
Oc1cc(O)c2C(=O)C(O)=C(c3ccc(O)cc3O)Oc2c1
> <SOL_classification>
(A) low
$$$$
Bendroflumethiazide
SciTegic05121109362D
27 29 0 0 0 0 999 V2000
-4.9497 0.8990 0.0000 N 0 0
-3.9106 1.4992 0.0000 S 0 0
-3.9112 2.6992 0.0000 O 0 0
-4.9500 2.0989 0.0000 O 0 0
-2.6111 0.7486 0.0000 C 0 0
-1.2964 1.4973 0.0000 C 0 0
0.0000 0.7486 0.0000 C 0 0
0.0000 -0.7486 0.0000 C 0 0
1.2964 -1.4973 0.0000 N 0 0
2.5929 -0.7486 0.0000 C 0 0
3.8942 -1.4964 0.0000 C 0 0
5.1929 -0.7441 0.0000 C 0 0
6.4946 -1.4896 0.0000 C 0 0
7.7910 -0.7351 0.0000 C 0 0
7.7858 0.7649 0.0000 C 0 0
6.4842 1.5104 0.0000 C 0 0
5.1877 0.7559 0.0000 C 0 0
2.5929 0.7486 0.0000 N 0 0
1.2964 1.4973 0.0000 S 0 0
0.2433 2.0726 0.0000 O 0 0
2.3495 2.0727 0.0000 O 0 0
-1.2964 -1.4973 0.0000 C 0 0
-2.6111 -0.7486 0.0000 C 0 0
-3.9106 -1.4992 0.0000 C 0 0
-3.9112 -2.6992 0.0000 F 0 0
-4.9497 -0.8990 0.0000 F 0 0
-4.9500 -2.0989 0.0000 F 0 0
1 2 1 0
2 3 2 0
2 4 2 0
2 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
10 18 1 0
18 19 1 0
19 7 1 0
19 20 2 0
19 21 2 0
8 22 1 0
22 23 2 0
23 5 1 0
23 24 1 0
24 25 1 0
24 26 1 0
24 27 1 0
M END
> <ID>
1208
> <NAME>
Bendroflumethiazide
> <SOL>
-3.59
> <SMILES>
NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F
> <SOL_classification>
(A) low
$$$$
Oxadiazon
SciTegic05121109362D
22 23 0 0 0 0 999 V2000
4.9395 -1.3433 0.0000 C 0 0
3.8990 -0.7455 0.0000 C 0 0
3.8969 0.4545 0.0000 C 0 0
2.6003 -1.4977 0.0000 O 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 Cl 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0000 -2.7000 0.0000 Cl 0 0
0.0000 3.0008 0.0000 N 0 0
-1.2149 3.8587 0.0000 N 0 0
-0.7536 5.2860 0.0000 C 0 0
0.7463 5.2884 0.0000 O 0 0
1.2121 3.8625 0.0000 C 0 0
2.3518 3.4867 0.0000 O 0 0
-1.6362 6.4967 0.0000 C 0 0
-2.8295 6.3701 0.0000 C 0 0
-1.1495 7.5936 0.0000 C 0 0
-2.3426 7.4667 0.0000 C 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
11 5 1 0
11 12 1 0
7 13 1 0
13 14 1 0
14 15 2 3
15 16 1 0
16 17 1 0
17 13 1 0
17 18 2 0
15 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
M END
> <ID>
1213
> <NAME>
Oxadiazon
> <SOL>
-5.69
> <SMILES>
CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2=O)C(C)(C)C
> <SOL_classification>
(A) low
$$$$
Metolachlor
SciTegic05121109362D
19 19 0 0 0 0 999 V2000
3.6387 -0.8963 0.0000 C 0 0
2.6003 -1.4977 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.3383 -1.3500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0031 -3.0008 0.0000 N 0 0
1.3039 -3.7494 0.0000 C 0 0
2.3421 -3.1476 0.0000 C 0 0
1.3070 -5.2502 0.0000 C 0 0
2.6078 -5.9988 0.0000 O 0 0
2.6103 -7.1988 0.0000 C 0 0
-1.2938 -3.7562 0.0000 C 0 0
-2.3351 -3.1598 0.0000 O 0 0
-1.2891 -5.2570 0.0000 C 0 0
-2.3260 -5.8609 0.0000 Cl 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
7 9 2 0
9 3 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
14 15 1 0
10 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
M END
> <ID>
1218
> <NAME>
Metolachlor
> <SOL>
-2.73
> <SMILES>
CCc1cccc(C)c1N(C(C)COC)C(=O)CCl
> <SOL_classification>
(B) medium
$$$$
Hematein
SciTegic05121109362D
22 25 0 0 0 0 999 V2000
6.9331 0.3103 0.0000 O 0 0
5.7333 0.3344 0.0000 C 0 0
4.9569 -0.9436 0.0000 C 0 0
3.4400 -0.9078 0.0000 C 0 0
2.4367 -2.0305 0.0000 C 0 0
1.0750 -1.4214 0.0000 C 0 0
1.0770 -2.6214 0.0000 O 0 0
-0.2747 -2.0305 0.0000 C 0 0
-1.4930 -1.1228 0.0000 O 0 0
-1.3258 0.3344 0.0000 C 0 0
-2.5203 1.2542 0.0000 C 0 0
-3.6250 0.7856 0.0000 O 0 0
-2.3530 2.7353 0.0000 C 0 0
-3.3206 3.4451 0.0000 O 0 0
-0.9794 3.3444 0.0000 C 0 0
0.2031 2.4367 0.0000 C 0 0
0.0358 0.9436 0.0000 C 0 0
1.2542 0.0597 0.0000 C 0 0
2.7114 0.3822 0.0000 C 0 0
3.4758 1.6961 0.0000 C 0 0
4.9928 1.6722 0.0000 C 0 0
5.6102 2.7012 0.0000 O 0 0
1 2 2 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 2 0
15 16 1 0
16 17 2 0
17 10 1 0
17 18 1 0
18 6 1 0
18 19 2 3
19 4 1 0
19 20 1 0
20 21 2 3
21 2 1 0
21 22 1 0
M END
> <ID>
1223
> <NAME>
Hematein
> <SOL>
-2.7
> <SMILES>
O=C1C=C2CC3(O)COc4c(O)c(O)ccc4C3=C2C=C1O
> <SOL_classification>
(B) medium
$$$$
Fenarimol
SciTegic05121109362D
22 24 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 N 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
0.0000 3.0008 0.0000 C 0 0
-1.0394 3.6005 0.0000 O 0 0
1.2993 3.7521 0.0000 C 0 0
2.5988 3.0029 0.0000 C 0 0
3.8973 3.7537 0.0000 C 0 0
3.8964 5.2537 0.0000 C 0 0
2.5969 6.0029 0.0000 C 0 0
4.9352 5.8544 0.0000 Cl 0 0
1.2983 5.2521 0.0000 C 0 0
-1.2996 2.2502 0.0000 C 0 0
-1.2993 0.7502 0.0000 C 0 0
-2.5983 0.0000 0.0000 C 0 0
-3.8974 0.7498 0.0000 C 0 0
-3.8977 2.2498 0.0000 C 0 0
-0.2600 0.1504 0.0000 Cl 0 0
-2.5987 3.0000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 N 0 0
0.0000 -1.5000 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
6 12 1 0
12 10 2 0
4 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
14 18 1 0
13 19 1 0
19 17 2 0
3 20 2 0
20 21 1 0
1 22 1 0
22 21 2 0
M END
> <ID>
1228
> <NAME>
Fenarimol
> <SOL>
-4.38
> <SMILES>
n(cc(C(O)(c(ccc(c1)Cl)c1)c(c(ccc2)Cl)c2)cn3)c3
> <SOL_classification>
(A) low
$$$$
Antazoline
SciTegic05121109362D
20 22 0 0 0 0 999 V2000
-0.0548 -3.1268 0.0000 N 0 0
-1.0619 -4.2384 0.0000 C 0 0
-0.3159 -5.5398 0.0000 C 0 0
1.1523 -5.2324 0.0000 N 0 0
1.2947 -3.7520 0.0000 C 0 0
2.5952 -3.0030 0.0000 C 0 0
2.5977 -1.5021 0.0000 N 0 0
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
3.8983 -0.7531 0.0000 C 0 0
3.9008 0.7478 0.0000 C 0 0
5.1995 1.4983 0.0000 C 0 0
5.1989 2.9983 0.0000 C 0 0
3.8996 3.7479 0.0000 C 0 0
2.6009 2.9974 0.0000 C 0 0
2.6014 1.4974 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 3
5 1 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
7 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 15 1 0
M END
> <ID>
1233
> <NAME>
Antazoline
> <SOL>
-2.6
> <SMILES>
N1CCN=C1CN(c2ccccc2)Cc3ccccc3
> <SOL_classification>
(B) medium
$$$$
Dienestrol
SciTegic05121109362D
20 21 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
0.0000 2.7000 0.0000 O 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0031 -3.0008 0.0000 C 0 0
-1.2938 -3.7562 0.0000 C 0 0
-1.2900 -4.9562 0.0000 C 0 0
1.3039 -3.7494 0.0000 C 0 0
2.6008 -2.9940 0.0000 C 0 0
2.5970 -1.7940 0.0000 C 0 0
1.3070 -5.2502 0.0000 C 0 0
2.6060 -6.0003 0.0000 C 0 0
2.6061 -7.5003 0.0000 C 0 0
1.3071 -8.2503 0.0000 C 0 0
1.3071 -9.4503 0.0000 O 0 0
0.0080 -7.5003 0.0000 C 0 0
0.0080 -6.0003 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 1 0
9 10 2 0
8 11 1 0
11 12 1 0
12 13 2 0
11 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
17 19 1 0
19 20 2 0
20 14 1 0
M END
> <ID>
1237
> <NAME>
Dienestrol
> <SOL>
-4.95
> <SMILES>
c1cc(O)ccc1C(C=C)C(C=C)c2ccc(O)cc2
> <SOL_classification>
(A) low
$$$$
Hexestrol
SciTegic05121109362D
20 21 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
0.0000 2.7000 0.0000 O 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0031 -3.0008 0.0000 C 0 0
-1.2938 -3.7562 0.0000 C 0 0
-1.2900 -4.9562 0.0000 C 0 0
1.3039 -3.7494 0.0000 C 0 0
2.6008 -2.9940 0.0000 C 0 0
2.5970 -1.7940 0.0000 C 0 0
1.3070 -5.2502 0.0000 C 0 0
2.6060 -6.0003 0.0000 C 0 0
2.6061 -7.5003 0.0000 C 0 0
1.3071 -8.2503 0.0000 C 0 0
1.3071 -9.4503 0.0000 O 0 0
0.0080 -7.5003 0.0000 C 0 0
0.0080 -6.0003 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 2 0
7 1 1 0
7 8 1 0
8 9 1 0
9 10 1 0
8 11 1 0
11 12 1 0
12 13 1 0
11 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
17 19 1 0
19 20 2 0
20 14 1 0
M END
> <ID>
1242
> <NAME>
Hexestrol
> <SOL>
-4.43
> <SMILES>
c1cc(O)ccc1C(CC)C(CC)c2ccc(O)cc2
> <SOL_classification>
(A) low
$$$$
Hydrocinchonine
SciTegic05121109362D
22 25 0 0 0 0 999 V2000
0.0000 0.7486 0.0000 C 0 0
-1.2964 1.4973 0.0000 C 0 0
-2.6111 0.7486 0.0000 C 0 0
-2.6111 -0.7486 0.0000 C 0 0
-1.2964 -1.4973 0.0000 C 0 0
0.0000 -0.7486 0.0000 C 0 0
1.2964 -1.4973 0.0000 N 0 0
2.5929 -0.7486 0.0000 C 0 0
2.5929 0.7486 0.0000 C 0 0
1.2964 1.4973 0.0000 C 0 0
1.2995 2.9981 0.0000 C 0 0
0.2613 3.5999 0.0000 O 0 0
2.6003 3.7467 0.0000 C 0 0
2.6031 5.2567 0.0000 N 0 0
3.8533 5.9830 0.0000 C 0 0
3.9023 5.4225 0.0000 C 0 0
3.9469 3.6587 0.0000 C 0 0
5.2434 3.7700 0.0000 C 0 0
5.2161 5.2157 0.0000 C 0 0
6.5033 6.0042 0.0000 C 0 0
6.4733 7.2039 0.0000 C 0 0
3.9572 2.9799 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 1 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 15 1 0
19 20 1 0
20 21 1 0
18 22 1 0
22 13 1 0
M END
> <ID>
1253
> <NAME>
Hydrocinchonine
> <SOL>
-2.63
> <SMILES>
c12ccccc1nccc2C(O)C3N(C4)CCC(C4CC)C3
> <SOL_classification>
(B) medium
$$$$
Epitiostanol
SciTegic05121109362D
21 25 0 0 0 0 999 V2000
-4.4300 -1.3900 0.0000 C 0 0
-6.8300 -1.8100 0.0000 S 0 0
-4.4100 -2.7900 0.0000 C 0 0
-3.1800 -3.4800 0.0000 C 0 0
-1.9700 -2.7600 0.0000 C 0 0
-0.7400 -3.4500 0.0000 C 0 0
0.4600 -2.7400 0.0000 C 0 0
0.4400 -1.3400 0.0000 C 0 0
1.6500 -0.6200 0.0000 C 0 0
4.0900 -0.6000 0.0000 C 0 0
4.0700 0.8100 0.0000 C 0 0
2.8400 1.5000 0.0000 C 0 0
2.8247 2.6999 0.0000 O 0 0
1.6300 0.7800 0.0000 C 0 0
1.6168 1.9799 0.0000 C 0 0
0.4100 1.4700 0.0000 C 0 0
-0.8000 0.7500 0.0000 C 0 0
-0.7800 -0.6400 0.0000 C 0 0
-1.9900 -1.3600 0.0000 C 0 0
-2.0032 -0.1601 0.0000 C 0 0
-3.2100 -0.6700 0.0000 C 0 0
1 2 1 0
1 3 1 0
3 2 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 9 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 8 1 0
18 19 1 0
19 5 1 0
19 20 1 0
19 21 1 0
21 1 1 0
M END
> <ID>
1258
> <NAME>
Epitiostanol
> <SOL>
-5.41
> <SMILES>
C1(S5)C5CC2CCC3C4CCC(O)C4(C)CCC3C2(C)C1
> <SOL_classification>
(A) low
$$$$
Prochlorperazine
SciTegic05121109362D
25 28 0 0 0 0 999 V2000
6.2917 8.0488 0.0000 C 0 0
5.2468 7.4587 0.0000 N 0 0
3.9549 8.2209 0.0000 C 0 0
2.6489 7.4832 0.0000 C 0 0
2.6346 5.9832 0.0000 N 0 0
1.3293 5.2425 0.0000 C 0 0
1.3173 3.7417 0.0000 C 0 0
0.0120 3.0009 0.0000 C 0 0
0.0000 1.5002 0.0000 N 0 0
-1.2989 0.7501 0.0000 C 0 0
-2.5978 1.5002 0.0000 C 0 0
-3.8968 0.7501 0.0000 C 0 0
-3.8968 -0.7501 0.0000 C 0 0
-2.5978 -1.5002 0.0000 C 0 0
-1.2989 -0.7501 0.0000 C 0 0
0.0000 -1.5002 0.0000 S 0 0
1.2806 -0.7501 0.0000 C 0 0
2.5978 -1.5002 0.0000 C 0 0
3.8968 -0.7501 0.0000 C 0 0
3.8968 0.7501 0.0000 C 0 0
4.9360 1.3500 0.0000 Cl 0 0
2.5978 1.5002 0.0000 C 0 0
1.2806 0.7501 0.0000 C 0 0
3.9266 5.2210 0.0000 C 0 0
5.2327 5.9587 0.0000 C 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
20 22 1 0
22 23 2 0
23 9 1 0
23 17 1 0
5 24 1 0
24 25 1 0
25 2 1 0
M END
> <ID>
1264
> <NAME>
Prochlorperazine
> <SOL>
-4.4
> <SMILES>
CN4CCN(CCCN2c1ccccc1Sc3ccc(Cl)cc23)CC4
> <SOL_classification>
(A) low
$$$$
Abietic_Acid
SciTegic05121109362D
22 24 0 0 0 0 999 V2000
4.3666 2.6386 0.0000 O 0 0
4.3433 1.4389 0.0000 C 0 0
5.3709 0.8191 0.0000 O 0 0
3.0631 0.6928 0.0000 C 0 0
1.7503 0.0000 0.0000 C 0 0
0.4558 0.6928 0.0000 C 0 0
-0.8205 0.0000 0.0000 C 0 0
-0.8205 -1.5498 0.0000 C 0 0
0.4558 -2.2973 0.0000 C 0 0
-2.1332 -2.2973 0.0000 C 0 0
-3.4277 -1.5498 0.0000 C 0 0
-3.4277 0.0000 0.0000 C 0 0
-4.7215 -2.3100 0.0000 C 0 0
-5.7658 -1.7188 0.0000 C 0 0
-4.7117 -3.5099 0.0000 C 0 0
-2.1332 0.6928 0.0000 C 0 0
0.4558 2.1879 0.0000 C 0 0
1.7503 2.9537 0.0000 C 0 0
-0.5755 1.3064 0.0000 C 0 0
1.7503 -1.5498 0.0000 C 0 0
3.0631 2.1879 0.0000 C 0 0
3.0128 -0.5061 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 3
8 10 1 0
10 11 2 3
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
7 16 1 0
16 12 1 0
6 17 1 0
17 18 1 0
6 19 1 0
5 20 1 0
20 9 1 0
4 21 1 0
21 18 1 0
4 22 1 0
M END
> <ID>
1270
> <NAME>
Abietic_Acid
> <SOL>
-3.8
> <SMILES>
O=C(O)C(C(C(C(C(=C1)C=C(C2)C(C)C)C2)(CC3)C)C1)(C3)C
> <SOL_classification>
(A) low
$$$$
Ethisterone
SciTegic05121109362D
23 26 0 0 0 0 999 V2000
-4.1792 -0.4015 0.0000 C 0 0
-4.1792 -1.8432 0.0000 C 0 0
-5.2209 -2.4390 0.0000 O 0 0
-2.9382 -2.5732 0.0000 C 0 0
-1.6790 -1.8250 0.0000 C 0 0
-0.4197 -2.5550 0.0000 C 0 0
0.8212 -1.8067 0.0000 C 0 0
0.8030 -0.3650 0.0000 C 0 0
2.0440 0.3467 0.0000 C 0 0
4.5625 0.3285 0.0000 C 0 0
4.5625 1.8067 0.0000 C 0 0
3.3032 2.5367 0.0000 C 0 0
2.2475 3.1071 0.0000 O 0 0
4.5984 3.2544 0.0000 C 0 0
5.6339 3.8610 0.0000 C 0 0
2.0440 1.7885 0.0000 C 0 0
1.0061 1.1862 0.0000 C 0 0
0.8030 2.5185 0.0000 C 0 0
-0.4562 1.7885 0.0000 C 0 0
-0.4380 0.3285 0.0000 C 0 0
-1.6790 -0.3832 0.0000 C 0 0
-1.6930 0.8167 0.0000 C 0 0
-2.9565 0.3102 0.0000 C 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 3 0
12 16 1 0
16 9 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 8 1 0
20 21 1 0
21 5 1 0
21 22 1 0
21 23 1 0
23 1 1 0
M END
> <ID>
1275
> <NAME>
Ethisterone
> <SOL>
-5.66
> <SMILES>
C1C(=O)C=C2CCC3C4CCC(O)(C#C)C4(C)CCC3C2(C)C1
> <SOL_classification>
(A) low
$$$$
Ethyl_Biscoumacetate
SciTegic05121109362D
30 33 0 0 0 0 999 V2000
-2.6111 0.7486 0.0000 C 0 0
-2.6111 -0.7486 0.0000 C 0 0
-1.2964 -1.4973 0.0000 C 0 0
0.0000 -0.7486 0.0000 C 0 0
1.2964 -1.4973 0.0000 O 0 0
2.5929 -0.7486 0.0000 C 0 0
3.6321 -1.3486 0.0000 O 0 0
2.5929 0.7486 0.0000 C 0 0
3.8905 1.5029 0.0000 C 0 0
3.8888 3.0037 0.0000 C 0 0
2.8487 3.6022 0.0000 O 0 0
5.1872 3.7564 0.0000 O 0 0
5.1855 5.2572 0.0000 C 0 0
6.2237 5.8590 0.0000 C 0 0
5.1929 0.7569 0.0000 C 0 0
5.2050 -0.7548 0.0000 C 0 0
4.1689 -1.3602 0.0000 O 0 0
6.5033 -1.5003 0.0000 C 0 0
6.5066 -2.9973 0.0000 C 0 0
7.8049 -3.7427 0.0000 C 0 0
9.0998 -2.9911 0.0000 C 0 0
9.0965 -1.4941 0.0000 C 0 0
7.7982 -0.7486 0.0000 C 0 0
7.7949 0.7484 0.0000 O 0 0
6.4874 1.5096 0.0000 C 0 0
6.4878 2.7096 0.0000 O 0 0
1.2964 1.4973 0.0000 C 0 0
1.2964 2.6973 0.0000 O 0 0
0.0000 0.7486 0.0000 C 0 0
-1.2964 1.4973 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
9 15 1 0
15 16 2 3
16 17 1 0
16 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 18 1 0
23 24 1 0
24 25 1 0
25 15 1 0
25 26 2 0
8 27 2 3
27 28 1 0
27 29 1 0
29 4 1 0
29 30 2 0
30 1 1 0
M END
> <ID>
1280
> <NAME>
Ethyl_Biscoumacetate
> <SOL>
-3.66
> <SMILES>
c1ccc2OC(=O)C(C(C(=O)OCC)C3=C(O)c4ccccc4OC3=O)=C(O)c2c1
> <SOL_classification>
(A) low
$$$$
Amikacin
SciTegic05121109362D
40 42 0 0 0 0 999 V2000
2.6153 -11.7021 0.0000 N 0 0
2.6135 -10.5021 0.0000 C 0 0
1.3132 -9.7527 0.0000 C 0 0
1.3111 -8.2519 0.0000 C 0 0
2.3496 -7.6507 0.0000 O 0 0
0.0107 -7.5025 0.0000 C 0 0
-1.0279 -8.1036 0.0000 O 0 0
0.0086 -6.0017 0.0000 N 0 0
-1.2918 -5.2523 0.0000 C 0 0
-2.5887 -6.0060 0.0000 C 0 0
-3.8899 -5.2597 0.0000 C 0 0
-4.9274 -5.8626 0.0000 N 0 0
-3.8941 -3.7597 0.0000 C 0 0
-5.1945 -3.0103 0.0000 O 0 0
-6.4941 -3.7609 0.0000 C 0 0
-6.4909 -5.2610 0.0000 O 0 0
-7.7883 -6.0138 0.0000 C 0 0
-7.7819 -7.5147 0.0000 C 0 0
-6.7405 -8.1109 0.0000 N 0 0
-9.0890 -5.2667 0.0000 C 0 0
-10.1269 -5.8689 0.0000 O 0 0
-9.0923 -3.7667 0.0000 C 0 0
-10.1328 -3.1690 0.0000 O 0 0
-7.7949 -3.0138 0.0000 C 0 0
-7.7975 -1.8138 0.0000 O 0 0
-2.5972 -3.0060 0.0000 C 0 0
-2.6007 -1.8060 0.0000 O 0 0
-1.2961 -3.7523 0.0000 C 0 0
0.0031 -3.0008 0.0000 O 0 0
0.0029 -1.5000 0.0000 C 0 0
1.3033 -0.7523 0.0000 O 0 0
1.3061 0.7477 0.0000 C 0 0
2.6088 1.4930 0.0000 C 0 0
3.6461 0.8895 0.0000 O 0 0
0.0085 1.5001 0.0000 C 0 0
0.0107 2.7001 0.0000 O 0 0
-1.2920 0.7525 0.0000 C 0 0
-2.3301 1.3545 0.0000 N 0 0
-1.2948 -0.7475 0.0000 C 0 0
-2.3351 -1.3455 0.0000 O 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
17 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 24 1 0
24 15 1 0
24 25 1 0
13 26 1 0
26 27 1 0
26 28 1 0
28 9 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
32 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 1 0
39 30 1 0
39 40 1 0
M END
> <ID>
1285
> <NAME>
Amikacin
> <SOL>
-0.5
> <SMILES>
NCCC(O)C(=O)NC2CC(N)C(OC1OC(CN)C(O)C(O)C1O)C(O)C2OC3OC(CO)C(O)C(N)C3O
> <SOL_classification>
(C) high
$$$$
Glyburide
SciTegic05121109362D
33 35 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.3383 1.3500 0.0000 Cl 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-2.6003 -1.4978 0.0000 O 0 0
-3.6387 -0.8963 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
0.0031 -3.0008 0.0000 C 0 0
-1.0351 -3.6026 0.0000 O 0 0
1.3039 -3.7494 0.0000 N 0 0
1.3070 -5.2502 0.0000 C 0 0
2.6078 -5.9988 0.0000 C 0 0
2.6109 -7.4996 0.0000 C 0 0
3.9100 -8.2497 0.0000 C 0 0
3.9100 -9.7497 0.0000 C 0 0
2.6110 -10.4997 0.0000 C 0 0
2.6110 -12.0005 0.0000 S 0 0
1.5716 -12.6002 0.0000 O 0 0
2.6105 -13.2005 0.0000 O 0 0
3.9103 -12.7517 0.0000 N 0 0
3.9104 -14.2525 0.0000 C 0 0
2.8709 -14.8522 0.0000 O 0 0
5.2096 -15.0037 0.0000 N 0 0
5.2097 -16.5046 0.0000 C 0 0
6.5072 -17.2573 0.0000 C 0 0
6.5042 -18.7573 0.0000 C 0 0
5.2036 -19.5047 0.0000 C 0 0
3.9061 -18.7520 0.0000 C 0 0
3.9091 -17.2520 0.0000 C 0 0
1.3119 -9.7497 0.0000 C 0 0
1.3119 -8.2497 0.0000 C 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
6 9 2 0
9 1 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
19 21 2 0
19 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 26 1 0
18 32 1 0
32 33 2 0
33 15 1 0
M END
> <ID>
1290
> <NAME>
Glyburide
> <SOL>
-5.09
> <SMILES>
c1c(Cl)ccc(OC)c1C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2
> <SOL_classification>
(A) low
$$$$
Diosgenin
SciTegic05121109362D
30 35 0 0 0 0 999 V2000
-5.8127 -1.0986 0.0000 C 0 0
-5.8127 -2.6167 0.0000 C 0 0
-6.8481 -3.2233 0.0000 O 0 0
-4.4943 -3.3558 0.0000 C 0 0
-3.2160 -2.6167 0.0000 C 0 0
-1.9176 -3.3558 0.0000 C 0 0
-0.5992 -2.6167 0.0000 C 0 0
-0.5992 -1.0986 0.0000 C 0 0
0.6991 -0.3396 0.0000 C 0 0
2.1173 -0.8190 0.0000 C 0 0
3.0162 0.3995 0.0000 C 0 0
4.4344 0.8589 0.0000 O 0 0
4.4943 2.2372 0.0000 C 0 0
5.6329 2.6966 0.0000 O 0 0
7.3308 2.1773 0.0000 C 0 0
8.0499 3.5355 0.0000 C 0 0
8.9510 4.3280 0.0000 C 0 0
6.7715 3.0562 0.0000 C 0 0
5.3732 3.5355 0.0000 C 0 0
3.0162 2.8364 0.0000 C 0 0
2.6858 3.9901 0.0000 C 0 0
2.1173 1.5980 0.0000 C 0 0
0.6991 1.1186 0.0000 C 0 0
0.8275 2.3117 0.0000 C 0 0
-0.5992 1.8976 0.0000 C 0 0
-1.9176 1.1186 0.0000 C 0 0
-1.9176 -0.3396 0.0000 C 0 0
-3.2160 -1.0986 0.0000 C 0 0
-3.2119 0.1014 0.0000 C 0 0
-4.4943 -0.3396 0.0000 C 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 3
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 13 1 0
13 20 1 0
20 21 1 0
20 22 1 0
22 11 1 0
22 23 1 0
23 9 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 1 0
27 8 1 0
27 28 1 0
28 5 1 0
28 29 1 0
28 30 1 0
30 1 1 0
M END
> <ID>
1295
> <NAME>
Diosgenin
> <SOL>
-7.32
> <SMILES>
C1C(O)CC2=CCC3C4CC5OC6(OCC(C)CC6)C(C)C5C4(C)CCC3C2(C)C1
> <SOL_classification>
(A) low
$$$$
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